CID 170843264

C40H29N9Na2O9S — CID 170843264

IUPAC—
SMILESNc1ccc(/C(O)=N/c2ccc3c(O)c(/N=N/c4ccc(/C(O)=N/c5ccc(/N=N/C6C(=O)N(c7ccccc7)N=C6C(=O)O)cc5)cc4)c(S(=O)(=O)O)cc3c2)cc1.[Na].[Na]
InChIInChI=1S/C40H29N9O9S.2Na/c41-25-10-6-22(7-11-25)38(52)43-29-18-19-31-24(20-29)21-32(59(56,57)58)33(36(31)50)46-44-27-12-8-23(9-13-27)37(51)42-26-14-16-28(17-15-26)45-47-34-35(40(54)55)48-49(39(34)53)30-4-2-1-3-5-30;;/h1-21,34,50H,41H2,(H,42,51)(H,43,52)(H,54,55)(H,56,57,58);;/b46-44+,47-45+;;
InChIKeyGNMJRWDAXHFOPS-MKXWKNNCSA-N
MW857.77 g/mol
LogP7.24
Rot. Bonds11

About CID 170843264

CID 170843264 (PubChem CID 170843264) has the molecular formula C40H29N9Na2O9S and a molecular weight of 857.77 g/mol.

Molecular Properties

Compound NameCID 170843264
PubChem CID170843264
Molecular FormulaC40H29N9Na2O9S
Molecular Weight857.77 g/mol
Exact Mass857.16
IUPAC Name—
SMILESNc1ccc(/C(O)=N/c2ccc3c(O)c(/N=N/c4ccc(/C(O)=N/c5ccc(/N=N/C6C(=O)N(c7ccccc7)N=C6C(=O)O)cc5)cc4)c(S(=O)(=O)O)cc3c2)cc1.[Na].[Na]
InChIInChI=1S/C40H29N9O9S.2Na/c41-25-10-6-22(7-11-25)38(52)43-29-18-19-31-24(20-29)21-32(59(56,57)58)33(36(31)50)46-44-27-12-8-23(9-13-27)37(51)42-26-14-16-28(17-15-26)45-47-34-35(40(54)55)48-49(39(34)53)30-4-2-1-3-5-30;;/h1-21,34,50H,41H2,(H,42,51)(H,43,52)(H,54,55)(H,56,57,58);;/b46-44+,47-45+;;
InChIKeyGNMJRWDAXHFOPS-MKXWKNNCSA-N
XLogP7.24
TPSA285.21 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500857.77
LogP ≤ 57.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'het_5_A(7)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-[[4-[[[4-[[6-[[(4-aminophenyl)-hydroxymethylidene]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]phenyl]-hydroxymethylidene]amino]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 136814778
4-[[7-[[4-[(6,8-disulfonaphthalen-2-yl)diazenyl]-2-methylphenyl]diazenyl]-8-hydroxy-6-sulfonaphthalen-2-yl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid
CID 136606797
1-N,4-N-bis[5-hydroxy-6-[(4-methylphenyl)diazenyl]-7-sulfonaphthalen-2-yl]benzene-1,4-dicarboximidic acid
CID 136825532
4-amino-N-[5-hydroxy-6-[[4-[[8-hydroxy-7-[(4-methylphenyl)diazenyl]-6-sulfonaphthalen-2-yl]carbamoyl]phenyl]diazenyl]-7-sulfonaphthalen-2-yl]benzenecarboximidic acid
CID 136775129
disodium;6-[[(4-aminophenyl)-hydroxymethylidene]amino]-2-[[4-[C-hydroxy-N-(5-oxido-6-phenyldiazenyl-7-sulfonaphthalen-2-yl)carbonimidoyl]phenyl]diazenyl]-3-sulfonaphthalen-1-olate
CID 136775132
disodium;6-[[(4-aminophenyl)-hydroxymethylidene]amino]-2-[[4-[[[4-[(3-carboxy-4-oxidophenyl)diazenyl]phenyl]-hydroxymethylidene]amino]phenyl]diazenyl]-3-sulfonaphthalen-1-olate
CID 136814779
5-oxo-1-phenyl-4-phenyldiazenyl-4H-pyrazole-3-carboxylic acid
CID 88641283
Acid Yellow 23 Aluminium lake
CID 56843209
alumane;5-oxo-1-(4-sulfophenyl)-4-[(4-sulfophenyl)diazenyl]-4H-pyrazole-3-carboxylic acid
CID 175302839
CID 137180855
CID 137180855
5-oxo-1-(4-sulfophenyl)-4-[(3,6,8-trisulfonaphthalen-2-yl)diazenyl]-4H-pyrazole-3-carboxylic acid
CID 89201057
disodium;6-[[hydroxy-[4-[C-hydroxy-N-(5-oxido-6-phenyldiazenyl-7-sulfonaphthalen-2-yl)carbonimidoyl]phenyl]methylidene]amino]-2-phenyldiazenyl-3-sulfonaphthalen-1-olate
CID 136825537

Frequently Asked Questions

What is the IUPAC name of CID 170843264?
The IUPAC name of CID 170843264 (CID 170843264) is not available.
What is the SMILES notation for CID 170843264?
The canonical SMILES for CID 170843264 is Nc1ccc(/C(O)=N/c2ccc3c(O)c(/N=N/c4ccc(/C(O)=N/c5ccc(/N=N/C6C(=O)N(c7ccccc7)N=C6C(=O)O)cc5)cc4)c(S(=O)(=O)O)cc3c2)cc1.[Na].[Na].
What is the InChIKey of CID 170843264?
The InChIKey is GNMJRWDAXHFOPS-MKXWKNNCSA-N. The full InChI is InChI=1S/C40H29N9O9S.2Na/c41-25-10-6-22(7-11-25)38(52)43-29-18-19-31-24(20-29)21-32(59(56,57)58)33(36(31)50)46-44-27-12-8-23(9-13-27)37(51)42-26-14-16-28(17-15-26)45-47-34-35(40(54)55)48-49(39(34)53)30-4-2-1-3-5-30;;/h1-21,34,50H,41H2,(H,42,51)(H,43,52)(H,54,55)(H,56,57,58);;/b46-44+,47-45+;;.
What are the key properties of CID 170843264?
CID 170843264 has a molecular weight of 857.77 g/mol, XLogP of 7.24, 11 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170843264 is sourced from PubChem (CID 170843264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).