2-[4-[(4-phenyliminocyclohexa-2,5-dien-1-ylidene)-[4-(2-sulfoanilino)phenyl]methyl]anilino]benzenesulfonic acid

C37H29N3O6S2 — CID 135764619

IUPAC2-[4-[(4-phenyliminocyclohexa-2,5-dien-1-ylidene)-[4-(2-sulfoanilino)phenyl]methyl]anilino]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccccc1Nc1ccc(C(=C2C=CC(=Nc3ccccc3)C=C2)c2ccc(Nc3ccccc3S(=O)(=O)O)cc2)cc1
InChIInChI=1S/C37H29N3O6S2/c41-47(42,43)35-12-6-4-10-33(35)39-31-22-16-27(17-23-31)37(26-14-20-30(21-15-26)38-29-8-2-1-3-9-29)28-18-24-32(25-19-28)40-34-11-5-7-13-36(34)48(44,45)46/h1-25,39-40H,(H,41,42,43)(H,44,45,46)
InChIKeyIZHYQFNFRVPCBD-UHFFFAOYSA-N
MW675.79 g/mol
LogP8.37
Rot. Bonds9

About 2-[4-[(4-phenyliminocyclohexa-2,5-dien-1-ylidene)-[4-(2-sulfoanilino)phenyl]methyl]anilino]benzenesulfonic acid

2-[4-[(4-phenyliminocyclohexa-2,5-dien-1-ylidene)-[4-(2-sulfoanilino)phenyl]methyl]anilino]benzenesulfonic acid (PubChem CID 135764619) has the molecular formula C37H29N3O6S2 and a molecular weight of 675.79 g/mol. Its IUPAC name is 2-[4-[(4-phenyliminocyclohexa-2,5-dien-1-ylidene)-[4-(2-sulfoanilino)phenyl]methyl]anilino]benzenesulfonic acid.

Molecular Properties

Compound Name2-[4-[(4-phenyliminocyclohexa-2,5-dien-1-ylidene)-[4-(2-sulfoanilino)phenyl]methyl]anilino]benzenesulfonic acid
PubChem CID135764619
Molecular FormulaC37H29N3O6S2
Molecular Weight675.79 g/mol
Exact Mass675.15
IUPAC Name2-[4-[(4-phenyliminocyclohexa-2,5-dien-1-ylidene)-[4-(2-sulfoanilino)phenyl]methyl]anilino]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccccc1Nc1ccc(C(=C2C=CC(=Nc3ccccc3)C=C2)c2ccc(Nc3ccccc3S(=O)(=O)O)cc2)cc1
InChIInChI=1S/C37H29N3O6S2/c41-47(42,43)35-12-6-4-10-33(35)39-31-22-16-27(17-23-31)37(26-14-20-30(21-15-26)38-29-8-2-1-3-9-29)28-18-24-32(25-19-28)40-34-11-5-7-13-36(34)48(44,45)46/h1-25,39-40H,(H,41,42,43)(H,44,45,46)
InChIKeyIZHYQFNFRVPCBD-UHFFFAOYSA-N
XLogP8.37
TPSA145.16 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.79
LogP ≤ 58.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-[(4-anilinophenyl)-(4-phenyliminocyclohexa-2,5-dien-1-ylidene)methyl]-N-phenylaniline;sulfuric acid
CID 156614038
disodium;2-[4-[[4-(2-sulfonatoanilino)phenyl]-[4-(2-sulfophenyl)iminocyclohexa-2,5-dien-1-ylidene]methyl]anilino]benzenesulfonate
CID 178182865
4-[(4-anilinophenyl)-(4-phenyliminocyclohexa-2,5-dien-1-ylidene)methyl]aniline;hydrochloride
CID 21118148
2-[[4-[bis(4-aminophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino]benzenesulfonic acid
CID 21118850
disodium 5-amino-4-methyl-2-([4-(4-sulfonatoanilino)phenyl]{4-[(3-sulfonatophenyl)iminio]-2,5-cyclohexadien-1-ylidene}methyl)benzenesulfonate
CID 126959956
magnesium 8-anilinonaphthalene-1-sulfonic acid
CID 23615490
5-(methylamino)-2-[[4-(N-phenylanilino)phenyl]-(4-phenyliminocyclohexa-2,5-dien-1-ylidene)methyl]benzoic acid
CID 126605437
disodium;2-methyl-4-[4-[[4-(3-methylanilino)phenyl]-[4-(3-methyl-4-sulfonatophenyl)iminocyclohexa-2,5-dien-1-ylidene]methyl]anilino]benzenesulfonate
CID 11971402
2-methyl-N-[3-[[3-(2-methylanilino)phenyl]-[4-(3-methylphenyl)iminocyclohexa-2,5-dien-1-ylidene]methyl]phenyl]aniline
CID 21124990
disodium;[4-[bis(4-anilinophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-phenylazanium;methanesulfonate
CID 171669569
sodium 2-hydroxy-5-[[4-[[4-(4-hydroxy-3-sulfoanilino)phenyl]-(1-methyl-2-phenylindol-3-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino]benzenesulfonate
CID 138395758
dimethyl-[4-[[4-[methyl-[[[4-[(1-methyl-2-phenylindol-3-yl)-[4-(2-sulfoanilino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]amino]methyl]amino]phenyl]-thiophen-3-ylmethylidene]cyclohexa-2,5-dien-1-ylidene]azanium
CID 91272370

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-phenyliminocyclohexa-2,5-dien-1-ylidene)-[4-(2-sulfoanilino)phenyl]methyl]anilino]benzenesulfonic acid?
The IUPAC name of 2-[4-[(4-phenyliminocyclohexa-2,5-dien-1-ylidene)-[4-(2-sulfoanilino)phenyl]methyl]anilino]benzenesulfonic acid (CID 135764619) is 2-[4-[(4-phenyliminocyclohexa-2,5-dien-1-ylidene)-[4-(2-sulfoanilino)phenyl]methyl]anilino]benzenesulfonic acid.
What is the SMILES notation for 2-[4-[(4-phenyliminocyclohexa-2,5-dien-1-ylidene)-[4-(2-sulfoanilino)phenyl]methyl]anilino]benzenesulfonic acid?
The canonical SMILES for 2-[4-[(4-phenyliminocyclohexa-2,5-dien-1-ylidene)-[4-(2-sulfoanilino)phenyl]methyl]anilino]benzenesulfonic acid is O=S(=O)(O)c1ccccc1Nc1ccc(C(=C2C=CC(=Nc3ccccc3)C=C2)c2ccc(Nc3ccccc3S(=O)(=O)O)cc2)cc1.
What is the InChIKey of 2-[4-[(4-phenyliminocyclohexa-2,5-dien-1-ylidene)-[4-(2-sulfoanilino)phenyl]methyl]anilino]benzenesulfonic acid?
The InChIKey is IZHYQFNFRVPCBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H29N3O6S2/c41-47(42,43)35-12-6-4-10-33(35)39-31-22-16-27(17-23-31)37(26-14-20-30(21-15-26)38-29-8-2-1-3-9-29)28-18-24-32(25-19-28)40-34-11-5-7-13-36(34)48(44,45)46/h1-25,39-40H,(H,41,42,43)(H,44,45,46).
What are the key properties of 2-[4-[(4-phenyliminocyclohexa-2,5-dien-1-ylidene)-[4-(2-sulfoanilino)phenyl]methyl]anilino]benzenesulfonic acid?
2-[4-[(4-phenyliminocyclohexa-2,5-dien-1-ylidene)-[4-(2-sulfoanilino)phenyl]methyl]anilino]benzenesulfonic acid has a molecular weight of 675.79 g/mol, XLogP of 8.37, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-phenyliminocyclohexa-2,5-dien-1-ylidene)-[4-(2-sulfoanilino)phenyl]methyl]anilino]benzenesulfonic acid is sourced from PubChem (CID 135764619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).