5-(methylamino)-2-[[4-(N-phenylanilino)phenyl]-(4-phenyliminocyclohexa-2,5-dien-1-ylidene)methyl]benzoic acid

C39H31N3O2 — CID 126605437

IUPAC5-(methylamino)-2-[[4-(N-phenylanilino)phenyl]-(4-phenyliminocyclohexa-2,5-dien-1-ylidene)methyl]benzoic acid
SMILESCNc1ccc(C(=C2C=CC(=Nc3ccccc3)C=C2)c2ccc(N(c3ccccc3)c3ccccc3)cc2)c(C(=O)O)c1
InChIInChI=1S/C39H31N3O2/c1-40-32-23-26-36(37(27-32)39(43)44)38(28-17-21-31(22-18-28)41-30-11-5-2-6-12-30)29-19-24-35(25-20-29)42(33-13-7-3-8-14-33)34-15-9-4-10-16-34/h2-27,40H,1H3,(H,43,44)/b38-28-,41-31+
InChIKeyPSVZTUJETRGUKR-GVCMUMHNSA-N
MW573.70 g/mol
LogP9.60
Rot. Bonds8

About 5-(methylamino)-2-[[4-(N-phenylanilino)phenyl]-(4-phenyliminocyclohexa-2,5-dien-1-ylidene)methyl]benzoic acid

5-(methylamino)-2-[[4-(N-phenylanilino)phenyl]-(4-phenyliminocyclohexa-2,5-dien-1-ylidene)methyl]benzoic acid (PubChem CID 126605437) has the molecular formula C39H31N3O2 and a molecular weight of 573.70 g/mol. Its IUPAC name is 5-(methylamino)-2-[[4-(N-phenylanilino)phenyl]-(4-phenyliminocyclohexa-2,5-dien-1-ylidene)methyl]benzoic acid.

Molecular Properties

Compound Name5-(methylamino)-2-[[4-(N-phenylanilino)phenyl]-(4-phenyliminocyclohexa-2,5-dien-1-ylidene)methyl]benzoic acid
PubChem CID126605437
Molecular FormulaC39H31N3O2
Molecular Weight573.70 g/mol
Exact Mass573.24
IUPAC Name5-(methylamino)-2-[[4-(N-phenylanilino)phenyl]-(4-phenyliminocyclohexa-2,5-dien-1-ylidene)methyl]benzoic acid
SMILESCNc1ccc(C(=C2C=CC(=Nc3ccccc3)C=C2)c2ccc(N(c3ccccc3)c3ccccc3)cc2)c(C(=O)O)c1
InChIInChI=1S/C39H31N3O2/c1-40-32-23-26-36(37(27-32)39(43)44)38(28-17-21-31(22-18-28)41-30-11-5-2-6-12-30)29-19-24-35(25-20-29)42(33-13-7-3-8-14-33)34-15-9-4-10-16-34/h2-27,40H,1H3,(H,43,44)/b38-28-,41-31+
InChIKeyPSVZTUJETRGUKR-GVCMUMHNSA-N
XLogP9.60
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.70
LogP ≤ 59.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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
4-[(4-anilinophenyl)-(4-phenyliminocyclohexa-2,5-dien-1-ylidene)methyl]aniline;hydrochloride
CID 21118148
2-[4-[(4-phenyliminocyclohexa-2,5-dien-1-ylidene)-[4-(2-sulfoanilino)phenyl]methyl]anilino]benzenesulfonic acid
CID 135764619
4-[[4-(methylamino)phenyl]-(4-methyliminocyclohexa-2,5-dien-1-ylidene)methyl]aniline
CID 101427600
ethane;4-phenyliminocyclohexa-2,5-dien-1-one
CID 91171720
2-iodo-5-(methylamino)benzoic acid
CID 131508198
[2,5-bis(methylamino)phenyl]-phenylmethanone
CID 57239314
2-methyl-4-(N-methylanilino)benzoic acid
CID 62136290
[2-chloro-5-(methylamino)phenyl]-phenylmethanone
CID 21314189
2,4-dimethyl-N-[(E)-[4-(N-phenylanilino)phenyl]methylideneamino]benzamide
CID 6901568
4-[[4-(N-phenylanilino)phenyl]methyl]benzoic acid
CID 175081010
2-benzoyl-5-(dimethylamino)benzoic acid
CID 19812381

Frequently Asked Questions

What is the IUPAC name of 5-(methylamino)-2-[[4-(N-phenylanilino)phenyl]-(4-phenyliminocyclohexa-2,5-dien-1-ylidene)methyl]benzoic acid?
The IUPAC name of 5-(methylamino)-2-[[4-(N-phenylanilino)phenyl]-(4-phenyliminocyclohexa-2,5-dien-1-ylidene)methyl]benzoic acid (CID 126605437) is 5-(methylamino)-2-[[4-(N-phenylanilino)phenyl]-(4-phenyliminocyclohexa-2,5-dien-1-ylidene)methyl]benzoic acid.
What is the SMILES notation for 5-(methylamino)-2-[[4-(N-phenylanilino)phenyl]-(4-phenyliminocyclohexa-2,5-dien-1-ylidene)methyl]benzoic acid?
The canonical SMILES for 5-(methylamino)-2-[[4-(N-phenylanilino)phenyl]-(4-phenyliminocyclohexa-2,5-dien-1-ylidene)methyl]benzoic acid is CNc1ccc(C(=C2C=CC(=Nc3ccccc3)C=C2)c2ccc(N(c3ccccc3)c3ccccc3)cc2)c(C(=O)O)c1.
What is the InChIKey of 5-(methylamino)-2-[[4-(N-phenylanilino)phenyl]-(4-phenyliminocyclohexa-2,5-dien-1-ylidene)methyl]benzoic acid?
The InChIKey is PSVZTUJETRGUKR-GVCMUMHNSA-N. The full InChI is InChI=1S/C39H31N3O2/c1-40-32-23-26-36(37(27-32)39(43)44)38(28-17-21-31(22-18-28)41-30-11-5-2-6-12-30)29-19-24-35(25-20-29)42(33-13-7-3-8-14-33)34-15-9-4-10-16-34/h2-27,40H,1H3,(H,43,44)/b38-28-,41-31+.
What are the key properties of 5-(methylamino)-2-[[4-(N-phenylanilino)phenyl]-(4-phenyliminocyclohexa-2,5-dien-1-ylidene)methyl]benzoic acid?
5-(methylamino)-2-[[4-(N-phenylanilino)phenyl]-(4-phenyliminocyclohexa-2,5-dien-1-ylidene)methyl]benzoic acid has a molecular weight of 573.70 g/mol, XLogP of 9.60, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methylamino)-2-[[4-(N-phenylanilino)phenyl]-(4-phenyliminocyclohexa-2,5-dien-1-ylidene)methyl]benzoic acid is sourced from PubChem (CID 126605437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).