CAS
937816-91-6 Purity
96%
937816-91-6 Purity
96%
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8-(Phenylamino)-5-[[4-[(6-sulfo-1-naphthyl)azo]-1-naphthyl]azo]naphthalene-1-sulfonic acid
CAS
93783-11-0
Catalog Number
ACM93783110
Category
Other Products
Molecular Weight
687.743600 [g/mol]
Molecular Formula
C36H25N5O6S2
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Specification
Synonyms
EINECS 298-217-0, CID3022347, 8-(Phenylamino)-5-((4-((6-sulpho-1-naphthyl)azo)-1-naphthyl)azo)naphthalene-1-sulphonic acid, 93783-11-0
IUPAC Name
8-anilino-5-[[4-[(6-sulfonaphthalen-1-yl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1-sulfonic acid
Canonical SMILES
C1=CC=C(C=C1)NC2=C3C(=C(C=C2)N=NC4=CC=C(C5=CC=CC=C54)N=NC6=CC=CC7=C6C=CC(=C7)S(=O)(=O)O)C=CC=C3S(=O)(=O)O
InChI Key
DVJDKOUANARNLS-UHFFFAOYSA-N
Density
1.46g/cm³
EC Number
298-217-0
Exact Mass
687.12500
H-Bond Acceptor
11
H-Bond Donor
3
What is the molecular formula of the compound?
The molecular formula is C36H25N5O6S2.
When was the compound first created and last modified?
The compound was first created on August 8, 2005, and last modified on December 30, 2023.
What is the IUPAC name of the compound?
The IUPAC name is 8-anilino-5-[[4-[(6-sulfonaphthalen-1-yl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1-sulfonic acid.
What is the InChI of the compound?
The InChI is InChI=1S/C36H25N5O6S2/c42-48(43,44)25-16-17-26-23(22-25)8-6-14-30(26)38-39-31-18-19-32(28-12-5-4-11-27(28)31)40-41-33-20-21-34(37-24-9-2-1-3-10-24)36-29(33)13-7-15-35(36)49(45,46)47/h1-22,37H,(H,42,43,44)(H,45,46,47).
What is the canonical SMILES of the compound?
The canonical SMILES is C1=CC=C(C=C1)NC2=C3C(=C(C=C2)N=NC4=CC=C(C5=CC=CC=C54)N=NC6=CC=CC7=C6C=CC(=C7)S(=O)(=O)O.
What is the molecular weight of the compound?
The molecular weight is 687.7 g/mol.
How many hydrogen bond donor counts does the compound have?
The compound has 3 hydrogen bond donor counts.
What is the XLogP3-AA value of the compound?
The XLogP3-AA value is 8.3.
How many hydrogen bond acceptor counts does the compound have?
The compound has 11 hydrogen bond acceptor counts.
What is the topological polar surface area of the compound?
The topological polar surface area is 187 Å2.
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