2-[[5-cyano-4-methyl-2-(4-sulfoanilino)-6-[(4-sulfophenyl)methyl]-3-pyridinyl]diazenyl]-5-phenyldiazenylbenzenesulfonic acid;sulfur trioxide

C32H25N7O12S4 — CID 159456882

IUPAC2-[[5-cyano-4-methyl-2-(4-sulfoanilino)-6-[(4-sulfophenyl)methyl]-3-pyridinyl]diazenyl]-5-phenyldiazenylbenzenesulfonic acid;sulfur trioxide
SMILESCc1c(C#N)c(Cc2ccc(S(=O)(=O)O)cc2)nc(Nc2ccc(S(=O)(=O)O)cc2)c1/N=N/c1ccc(/N=N/c2ccccc2)cc1S(=O)(=O)O.O=S(=O)=O
InChIInChI=1S/C32H25N7O9S3.O3S/c1-20-27(19-33)29(17-21-7-12-25(13-8-21)49(40,41)42)35-32(34-22-9-14-26(15-10-22)50(43,44)45)31(20)39-38-28-16-11-24(18-30(28)51(46,47)48)37-36-23-5-3-2-4-6-23;1-4(2)3/h2-16,18H,17H2,1H3,(H,34,35)(H,40,41,42)(H,43,44,45)(H,46,47,48);/b37-36+,39-38+;
InChIKeyLUBWYOFNZOLDDJ-DIWDKPPBSA-N
MW827.86 g/mol
LogP6.16
Rot. Bonds11

About 2-[[5-cyano-4-methyl-2-(4-sulfoanilino)-6-[(4-sulfophenyl)methyl]-3-pyridinyl]diazenyl]-5-phenyldiazenylbenzenesulfonic acid;sulfur trioxide

2-[[5-cyano-4-methyl-2-(4-sulfoanilino)-6-[(4-sulfophenyl)methyl]-3-pyridinyl]diazenyl]-5-phenyldiazenylbenzenesulfonic acid;sulfur trioxide (PubChem CID 159456882) has the molecular formula C32H25N7O12S4 and a molecular weight of 827.86 g/mol. Its IUPAC name is 2-[[5-cyano-4-methyl-2-(4-sulfoanilino)-6-[(4-sulfophenyl)methyl]-3-pyridinyl]diazenyl]-5-phenyldiazenylbenzenesulfonic acid;sulfur trioxide.

Molecular Properties

Compound Name2-[[5-cyano-4-methyl-2-(4-sulfoanilino)-6-[(4-sulfophenyl)methyl]-3-pyridinyl]diazenyl]-5-phenyldiazenylbenzenesulfonic acid;sulfur trioxide
PubChem CID159456882
Molecular FormulaC32H25N7O12S4
Molecular Weight827.86 g/mol
Exact Mass827.04
IUPAC Name2-[[5-cyano-4-methyl-2-(4-sulfoanilino)-6-[(4-sulfophenyl)methyl]-3-pyridinyl]diazenyl]-5-phenyldiazenylbenzenesulfonic acid;sulfur trioxide
SMILESCc1c(C#N)c(Cc2ccc(S(=O)(=O)O)cc2)nc(Nc2ccc(S(=O)(=O)O)cc2)c1/N=N/c1ccc(/N=N/c2ccccc2)cc1S(=O)(=O)O.O=S(=O)=O
InChIInChI=1S/C32H25N7O9S3.O3S/c1-20-27(19-33)29(17-21-7-12-25(13-8-21)49(40,41)42)35-32(34-22-9-14-26(15-10-22)50(43,44)45)31(20)39-38-28-16-11-24(18-30(28)51(46,47)48)37-36-23-5-3-2-4-6-23;1-4(2)3/h2-16,18H,17H2,1H3,(H,34,35)(H,40,41,42)(H,43,44,45)(H,46,47,48);/b37-36+,39-38+;
InChIKeyLUBWYOFNZOLDDJ-DIWDKPPBSA-N
XLogP6.16
TPSA312.47 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500827.86
LogP ≤ 56.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[[5-cyano-6-[2-(4-ethenylsulfonylphenyl)ethylamino]-4-methyl-2-(2-sulfooxyethylamino)-3-pyridinyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid
CID 59847249
3-[[4-[[3-methyl-4-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]phenyl]methyl]-6-[[3-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]methyl]-1,3,5-triazin-2-yl]amino]propanoic acid;bis(sulfur trioxide)
CID 159164977
5-[[4-cyano-5-[[5-cyano-4-methyl-6-[(4-methylphenyl)methyl]-2-(4-sulfoanilino)-3-pyridinyl]diazenyl]-3-naphthalen-2-ylthiophen-2-yl]diazenyl]-2-nitrobenzenesulfonic acid;3-[[4-cyano-5-[[5-cyano-4-methyl-2-(4-sulfoanilino)-6-[(4-sulfophenyl)methyl]-3-pyridinyl]diazenyl]-3-naphthalen-2-ylthiophen-2-yl]diazenyl]-7-nitronaphthalene-1,5-disulfonic acid;3-[[2-[[5-cyano-4-methyl-2-(4-sulfoanilino)-6-[(4-sulfophenyl)methyl]-3-pyridinyl]diazenyl]-4-naphthalen-2-yl-1,3-thiazol-5-yl]diazenyl]-7-nitronaphthalene-1,5-disulfonic acid
CID 158846908
3-[[2-[[5-cyano-4-methyl-2,6-bis(4-sulfoanilino)-3-pyridinyl]diazenyl]-4-naphthalen-2-yl-1,3-thiazol-5-yl]diazenyl]naphthalene-1,5-disulfonic acid;sulfur trioxide
CID 165028998
2-[[4-[[4-[[4-[[[4,6-bis[3-methyl-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]methylamino]-6-[3-methyl-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid
CID 88866349
4-[[5-cyano-3-[[3-cyano-4-naphthalen-2-yl-5-(naphthalen-2-yldiazenyl)thiophen-2-yl]diazenyl]-4-methyl-6-(4-sulfoanilino)-2-pyridinyl]amino]benzenesulfonic acid
CID 170672458
2-[[4-[[3-methyl-4-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]phenyl]methyl]-6-[[3-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]methyl]-1,3,5-triazin-2-yl]amino]acetic acid
CID 158552960
3-[[4-[[6-(benzylamino)-5-cyano-2-(2-hydroxyethylamino)-4-methyl-3-pyridinyl]diazenyl]-2,5-dimethylphenyl]diazenyl]benzenesulfonic acid
CID 165366415
2-[[2-methyl-4-[[6-[3-methyl-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-4-phenylimino-1H-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid
CID 136849183
2-[[5-cyano-2,6-bis(2-hydroxyethylamino)-4-methyl-3-pyridinyl]diazenyl]-5-[4-[[5-cyano-2,6-bis(2-hydroxyethylamino)-4-methyl-3-pyridinyl]diazenyl]-3-sulfophenyl]sulfonylbenzenesulfonic acid
CID 88555127
3-[[4-[[3-methyl-4-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]phenyl]methyl]-6-[[3-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]methyl]-1,3,5-triazin-2-yl]amino]propanoic acid
CID 159164978
2-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]-5-phenyldiazenylbenzenesulfonic acid
CID 149301473

Frequently Asked Questions

What is the IUPAC name of 2-[[5-cyano-4-methyl-2-(4-sulfoanilino)-6-[(4-sulfophenyl)methyl]-3-pyridinyl]diazenyl]-5-phenyldiazenylbenzenesulfonic acid;sulfur trioxide?
The IUPAC name of 2-[[5-cyano-4-methyl-2-(4-sulfoanilino)-6-[(4-sulfophenyl)methyl]-3-pyridinyl]diazenyl]-5-phenyldiazenylbenzenesulfonic acid;sulfur trioxide (CID 159456882) is 2-[[5-cyano-4-methyl-2-(4-sulfoanilino)-6-[(4-sulfophenyl)methyl]-3-pyridinyl]diazenyl]-5-phenyldiazenylbenzenesulfonic acid;sulfur trioxide.
What is the SMILES notation for 2-[[5-cyano-4-methyl-2-(4-sulfoanilino)-6-[(4-sulfophenyl)methyl]-3-pyridinyl]diazenyl]-5-phenyldiazenylbenzenesulfonic acid;sulfur trioxide?
The canonical SMILES for 2-[[5-cyano-4-methyl-2-(4-sulfoanilino)-6-[(4-sulfophenyl)methyl]-3-pyridinyl]diazenyl]-5-phenyldiazenylbenzenesulfonic acid;sulfur trioxide is Cc1c(C#N)c(Cc2ccc(S(=O)(=O)O)cc2)nc(Nc2ccc(S(=O)(=O)O)cc2)c1/N=N/c1ccc(/N=N/c2ccccc2)cc1S(=O)(=O)O.O=S(=O)=O.
What is the InChIKey of 2-[[5-cyano-4-methyl-2-(4-sulfoanilino)-6-[(4-sulfophenyl)methyl]-3-pyridinyl]diazenyl]-5-phenyldiazenylbenzenesulfonic acid;sulfur trioxide?
The InChIKey is LUBWYOFNZOLDDJ-DIWDKPPBSA-N. The full InChI is InChI=1S/C32H25N7O9S3.O3S/c1-20-27(19-33)29(17-21-7-12-25(13-8-21)49(40,41)42)35-32(34-22-9-14-26(15-10-22)50(43,44)45)31(20)39-38-28-16-11-24(18-30(28)51(46,47)48)37-36-23-5-3-2-4-6-23;1-4(2)3/h2-16,18H,17H2,1H3,(H,34,35)(H,40,41,42)(H,43,44,45)(H,46,47,48);/b37-36+,39-38+;.
What are the key properties of 2-[[5-cyano-4-methyl-2-(4-sulfoanilino)-6-[(4-sulfophenyl)methyl]-3-pyridinyl]diazenyl]-5-phenyldiazenylbenzenesulfonic acid;sulfur trioxide?
2-[[5-cyano-4-methyl-2-(4-sulfoanilino)-6-[(4-sulfophenyl)methyl]-3-pyridinyl]diazenyl]-5-phenyldiazenylbenzenesulfonic acid;sulfur trioxide has a molecular weight of 827.86 g/mol, XLogP of 6.16, 11 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-cyano-4-methyl-2-(4-sulfoanilino)-6-[(4-sulfophenyl)methyl]-3-pyridinyl]diazenyl]-5-phenyldiazenylbenzenesulfonic acid;sulfur trioxide is sourced from PubChem (CID 159456882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).