Research chemical
CAS Number: 85631-88-5
Product details
For laboratory research and professional procurement workflows.
PubChem CID
102058859
Exact Mass
899.045049
InChIKey
GWAKFAUFNNPZFE-UHFFFAOYSA-K
IUPAC Name
trisodium;2-[4-[(2-amino-4-oxidophenyl)diazenyl]anilino]-5-[(1-amino-8-oxido-7-phenyldiazenyl-3,6-disulfonaphthalen-2-yl)diazenyl]benzenesulfonate
SMILES String
Nc1cc([O-])ccc1N=Nc1ccc(Nc2ccc(N=Nc3c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)c(N=Nc5ccccc5)c([O-])c4c3N)cc2S(=O)(=O)[O-])cc1.[Na+].[Na+].[Na+]
Catalog navigation
Other public CAS pages in this catalog. These links support navigation across additional intermediates and do not imply equivalence, availability, or shared use.
Direct Black 168 is identified by CAS 85631-88-5, with molecular formula C34H24N9Na3O11S3, molecular weight 899.8, InChIKey GWAKFAUFNNPZFE-UHFFFAOYSA-K.
Yes. Submit an RFQ and specify COA requirements. Lot-specific COA depends on supplier confirmation.
Yes. Supplier SDS can be requested through the RFQ workflow before handling, storage, shipment, or procurement decisions.
Availability, pack size, lead time, and pricing are confirmed through RFQ.
Submit the CAS number, quantity, purity requirement, and destination country for sourcing review.
No physical property values available.
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Heavy atom count
60
H-bond acceptors
20
H-bond donors
7
Rotatable bonds
11
Ring count
6
Aromatic rings
6
Topological polar surface area
350.29 Ų
Computed LogP
-2.45
Fragment-like structure rule
No
Lead-like structure rule
No
Drug-like structure rule
No
Structure family
n heterocycle ligand
Precious metal motif
No
Transition metal motif
No
Phosphine ligand motif
No
N-heterocycle motif
Yes
Boronic acid motif
No
Computed structure descriptors generated from molecular structure. These are not experimental physical property values, supplier specifications, SDS data, or bioactivity claims.
Structural features
Direct Black 168 (CAS 85631-88-5) is maintained as a commercial cas reference with formula C34H24N9Na3O11S3, molecular weight 899. 80 g/mol, PubChem CID 102058859.
Sourcing context
Catalog reference for RFQ preparation, supplier confirmation, and research chemical sourcing review.
Research use context
Use this page for CAS identity lookup, internal catalog search, and commercial discovery workflows; structure-derived tags include nitrogen-containing heterocycle.
Documentation needs
Review supplier documentation before handling; for research use only.
Safety and handling reference content is available through documentation requests.
For supplier-issued SDS, request documentation before handling, storage, shipment, or procurement decisions.