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DRI-c21045

CAT: 0926-BJD76581-02Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0926-BJD76581-02Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2101765-81-3
Smiles
COC (=O) C1=CC=C (C=C1) C (=O) NC2=CC=C (C=C2) C3=CC=C (C=C3) C (=O) NC4=CC=CC5=C4C (=CC=C5) S (=O) (=O) O
Molecular Formula
C32H24N2O7S
Molecular Weight
580.6 g/mol
Controlled
No

Chemical Information

8-(4'-(4-(Methoxycarbonyl)benzamido)-[1,1'-biphenyl]-4-carboxamido)naphthalene-1-sulfonic acid
CAS Number2101765-81-3
PubChem CID129275747
IUPAC Name8-[[4-[4-[(4-methoxycarbonylbenzoyl)amino]phenyl]benzoyl]amino]naphthalene-1-sulfonic acid
Molecular FormulaC32H24N2O7S
Molecular Weight580.6
XLogP5.1
Topological Polar Surface Area147
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Heavy Atom Count42
Formal Charge0
Complexity1050
SMILES
COC(=O)C1=CC=C(C=C1)C(=O)NC2=CC=C(C=C2)C3=CC=C(C=C3)C(=O)NC4=CC=CC5=C4C(=CC=C5)S(=O)(=O)O
InChI
InChI=1S/C32H24N2O7S/c1-41-32(37)25-14-12-23(13-15-25)30(35)33-26-18-16-21(17-19-26)20-8-10-24(11-9-20)31(36)34-27-6-2-4-22-5-3-7-28(29(22)27)42(38,39)40/h2-19H,1H3,(H,33,35)(H,34,36)(H,38,39,40)
InChIKey
BZAWLSZPOBGURT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 8-(4'-(4-(Methoxycarbonyl)benzamido)-[1,1'-biphenyl]-4-carboxamido)naphthalene-1-sulfonic acid
CAS: 2101765-81-3
CID: 129275747
Formula: C32H24N2O7S
MW: 580.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight580.6
XLogP35.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Exact Mass580.13042228
Monoisotopic Mass580.13042228
Topological Polar Surface Area147 Ų
Heavy Atom Count42
Formal Charge0
Complexity1050
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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