4-[(4-anilinophenyl)-(4-phenyliminocyclohexa-2,5-dien-1-ylidene)methyl]-N-phenylaniline;sulfuric acid

C37H31N3O4S — CID 156614038

IUPAC4-[(4-anilinophenyl)-(4-phenyliminocyclohexa-2,5-dien-1-ylidene)methyl]-N-phenylaniline;sulfuric acid
SMILESC1=CC(=C(c2ccc(Nc3ccccc3)cc2)c2ccc(Nc3ccccc3)cc2)C=CC1=Nc1ccccc1.O=S(=O)(O)O
InChIInChI=1S/C37H29N3.H2O4S/c1-4-10-31(11-5-1)38-34-22-16-28(17-23-34)37(29-18-24-35(25-19-29)39-32-12-6-2-7-13-32)30-20-26-36(27-21-30)40-33-14-8-3-9-15-33;1-5(2,3)4/h1-27,38-39H;(H2,1,2,3,4)
InChIKeyHSNDLXNGWWYKRS-UHFFFAOYSA-N
MW613.74 g/mol
LogP9.22
Rot. Bonds7

About 4-[(4-anilinophenyl)-(4-phenyliminocyclohexa-2,5-dien-1-ylidene)methyl]-N-phenylaniline;sulfuric acid

4-[(4-anilinophenyl)-(4-phenyliminocyclohexa-2,5-dien-1-ylidene)methyl]-N-phenylaniline;sulfuric acid (PubChem CID 156614038) has the molecular formula C37H31N3O4S and a molecular weight of 613.74 g/mol. Its IUPAC name is 4-[(4-anilinophenyl)-(4-phenyliminocyclohexa-2,5-dien-1-ylidene)methyl]-N-phenylaniline;sulfuric acid.

Molecular Properties

Compound Name4-[(4-anilinophenyl)-(4-phenyliminocyclohexa-2,5-dien-1-ylidene)methyl]-N-phenylaniline;sulfuric acid
PubChem CID156614038
Molecular FormulaC37H31N3O4S
Molecular Weight613.74 g/mol
Exact Mass613.20
IUPAC Name4-[(4-anilinophenyl)-(4-phenyliminocyclohexa-2,5-dien-1-ylidene)methyl]-N-phenylaniline;sulfuric acid
SMILESC1=CC(=C(c2ccc(Nc3ccccc3)cc2)c2ccc(Nc3ccccc3)cc2)C=CC1=Nc1ccccc1.O=S(=O)(O)O
InChIInChI=1S/C37H29N3.H2O4S/c1-4-10-31(11-5-1)38-34-22-16-28(17-23-34)37(29-18-24-35(25-19-29)39-32-12-6-2-7-13-32)30-20-26-36(27-21-30)40-33-14-8-3-9-15-33;1-5(2,3)4/h1-27,38-39H;(H2,1,2,3,4)
InChIKeyHSNDLXNGWWYKRS-UHFFFAOYSA-N
XLogP9.22
TPSA111.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.74
LogP ≤ 59.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

2-[4-[(4-phenyliminocyclohexa-2,5-dien-1-ylidene)-[4-(2-sulfoanilino)phenyl]methyl]anilino]benzenesulfonic acid
CID 135764619
4-[(4-anilinophenyl)-(4-phenyliminocyclohexa-2,5-dien-1-ylidene)methyl]aniline;hydrochloride
CID 21118148
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
N-phenylaniline;sulfuric acid
CID 11486
disodium 5-amino-4-methyl-2-([4-(4-sulfonatoanilino)phenyl]{4-[(3-sulfonatophenyl)iminio]-2,5-cyclohexadien-1-ylidene}methyl)benzenesulfonate
CID 126959956
disodium;[4-[bis(4-anilinophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-phenylazanium;methanesulfonate
CID 171669569
5-(methylamino)-2-[[4-(N-phenylanilino)phenyl]-(4-phenyliminocyclohexa-2,5-dien-1-ylidene)methyl]benzoic acid
CID 126605437
3-[[[4-[bis[4-(3-sulfoanilino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]amino]methyl]benzenesulfonic acid
CID 59931704
disodium 3-[4-([4-(3-sulfonatoanilino)phenyl]{4-[(4-sulfonatophenyl)iminio]-2,5-cyclohexadien-1-ylidene}methyl)anilino]benzenesulfonate
CID 126959992
2-[[4-[bis(4-aminophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino]benzenesulfonic acid
CID 21118850
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
sodium 4-[4-[[4-(4-hydroxy-3-sulfophenyl)iminocyclohexa-2,5-dien-1-ylidene]-(1-methyl-2-phenylindol-3-yl)methyl]anilino]-2-sulfophenolate
CID 170843575

Frequently Asked Questions

What is the IUPAC name of 4-[(4-anilinophenyl)-(4-phenyliminocyclohexa-2,5-dien-1-ylidene)methyl]-N-phenylaniline;sulfuric acid?
The IUPAC name of 4-[(4-anilinophenyl)-(4-phenyliminocyclohexa-2,5-dien-1-ylidene)methyl]-N-phenylaniline;sulfuric acid (CID 156614038) is 4-[(4-anilinophenyl)-(4-phenyliminocyclohexa-2,5-dien-1-ylidene)methyl]-N-phenylaniline;sulfuric acid.
What is the SMILES notation for 4-[(4-anilinophenyl)-(4-phenyliminocyclohexa-2,5-dien-1-ylidene)methyl]-N-phenylaniline;sulfuric acid?
The canonical SMILES for 4-[(4-anilinophenyl)-(4-phenyliminocyclohexa-2,5-dien-1-ylidene)methyl]-N-phenylaniline;sulfuric acid is C1=CC(=C(c2ccc(Nc3ccccc3)cc2)c2ccc(Nc3ccccc3)cc2)C=CC1=Nc1ccccc1.O=S(=O)(O)O.
What is the InChIKey of 4-[(4-anilinophenyl)-(4-phenyliminocyclohexa-2,5-dien-1-ylidene)methyl]-N-phenylaniline;sulfuric acid?
The InChIKey is HSNDLXNGWWYKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H29N3.H2O4S/c1-4-10-31(11-5-1)38-34-22-16-28(17-23-34)37(29-18-24-35(25-19-29)39-32-12-6-2-7-13-32)30-20-26-36(27-21-30)40-33-14-8-3-9-15-33;1-5(2,3)4/h1-27,38-39H;(H2,1,2,3,4).
What are the key properties of 4-[(4-anilinophenyl)-(4-phenyliminocyclohexa-2,5-dien-1-ylidene)methyl]-N-phenylaniline;sulfuric acid?
4-[(4-anilinophenyl)-(4-phenyliminocyclohexa-2,5-dien-1-ylidene)methyl]-N-phenylaniline;sulfuric acid has a molecular weight of 613.74 g/mol, XLogP of 9.22, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-anilinophenyl)-(4-phenyliminocyclohexa-2,5-dien-1-ylidene)methyl]-N-phenylaniline;sulfuric acid is sourced from PubChem (CID 156614038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).