2-methyl-N-[3-[[3-(2-methylanilino)phenyl]-[4-(3-methylphenyl)iminocyclohexa-2,5-dien-1-ylidene]methyl]phenyl]aniline

C40H35N3 — CID 21124990

IUPAC2-methyl-N-[3-[[3-(2-methylanilino)phenyl]-[4-(3-methylphenyl)iminocyclohexa-2,5-dien-1-ylidene]methyl]phenyl]aniline
SMILESCc1cccc(N=C2C=CC(=C(c3cccc(Nc4ccccc4C)c3)c3cccc(Nc4ccccc4C)c3)C=C2)c1
InChIInChI=1S/C40H35N3/c1-28-11-8-16-35(25-28)41-34-23-21-31(22-24-34)40(32-14-9-17-36(26-32)42-38-19-6-4-12-29(38)2)33-15-10-18-37(27-33)43-39-20-7-5-13-30(39)3/h4-27,42-43H,1-3H3
InChIKeyBCBMMAIRFCDQNS-UHFFFAOYSA-N
MW557.74 g/mol
LogP10.80
Rot. Bonds7

About 2-methyl-N-[3-[[3-(2-methylanilino)phenyl]-[4-(3-methylphenyl)iminocyclohexa-2,5-dien-1-ylidene]methyl]phenyl]aniline

2-methyl-N-[3-[[3-(2-methylanilino)phenyl]-[4-(3-methylphenyl)iminocyclohexa-2,5-dien-1-ylidene]methyl]phenyl]aniline (PubChem CID 21124990) has the molecular formula C40H35N3 and a molecular weight of 557.74 g/mol. Its IUPAC name is 2-methyl-N-[3-[[3-(2-methylanilino)phenyl]-[4-(3-methylphenyl)iminocyclohexa-2,5-dien-1-ylidene]methyl]phenyl]aniline.

Molecular Properties

Compound Name2-methyl-N-[3-[[3-(2-methylanilino)phenyl]-[4-(3-methylphenyl)iminocyclohexa-2,5-dien-1-ylidene]methyl]phenyl]aniline
PubChem CID21124990
Molecular FormulaC40H35N3
Molecular Weight557.74 g/mol
Exact Mass557.28
IUPAC Name2-methyl-N-[3-[[3-(2-methylanilino)phenyl]-[4-(3-methylphenyl)iminocyclohexa-2,5-dien-1-ylidene]methyl]phenyl]aniline
SMILESCc1cccc(N=C2C=CC(=C(c3cccc(Nc4ccccc4C)c3)c3cccc(Nc4ccccc4C)c3)C=C2)c1
InChIInChI=1S/C40H35N3/c1-28-11-8-16-35(25-28)41-34-23-21-31(22-24-34)40(32-14-9-17-36(26-32)42-38-19-6-4-12-29(38)2)33-15-10-18-37(27-33)43-39-20-7-5-13-30(39)3/h4-27,42-43H,1-3H3
InChIKeyBCBMMAIRFCDQNS-UHFFFAOYSA-N
XLogP10.80
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.74
LogP ≤ 510.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
3-(2-methylanilino)benzenecarboximidamide
CID 173292322
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]-N-phenylaniline;sulfuric acid
CID 156614038
2-N-(2-methylphenyl)-4-N-(3-methylphenyl)-6-N-phenyl-1,3,5-triazine-2,4,6-triamine
CID 59798777
2-methyl-N-[1-(3-methylphenyl)ethenyl]aniline
CID 143816071
2-(2-methylanilino)-N-(3-methylphenyl)pyrimidine-5-carboxamide
CID 109265378
ethane;methane;2-methyl-N-phenylaniline;7-methyl-N-phenylnaphthalen-1-amine
CID 158921504
4-methyl-3-N-(3-methylphenyl)benzene-1,3-diamine
CID 62588854
2-methyl-1-N-(3-methylphenyl)benzene-1,4-diamine
CID 43165599
3-methyl-N-[4-[(2-methylphenyl)carbamoyl]phenyl]benzamide
CID 23857052
N-(3-acetylphenyl)-5-(2-methylanilino)pyridine-2-carboxamide
CID 109197257

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-[[3-(2-methylanilino)phenyl]-[4-(3-methylphenyl)iminocyclohexa-2,5-dien-1-ylidene]methyl]phenyl]aniline?
The IUPAC name of 2-methyl-N-[3-[[3-(2-methylanilino)phenyl]-[4-(3-methylphenyl)iminocyclohexa-2,5-dien-1-ylidene]methyl]phenyl]aniline (CID 21124990) is 2-methyl-N-[3-[[3-(2-methylanilino)phenyl]-[4-(3-methylphenyl)iminocyclohexa-2,5-dien-1-ylidene]methyl]phenyl]aniline.
What is the SMILES notation for 2-methyl-N-[3-[[3-(2-methylanilino)phenyl]-[4-(3-methylphenyl)iminocyclohexa-2,5-dien-1-ylidene]methyl]phenyl]aniline?
The canonical SMILES for 2-methyl-N-[3-[[3-(2-methylanilino)phenyl]-[4-(3-methylphenyl)iminocyclohexa-2,5-dien-1-ylidene]methyl]phenyl]aniline is Cc1cccc(N=C2C=CC(=C(c3cccc(Nc4ccccc4C)c3)c3cccc(Nc4ccccc4C)c3)C=C2)c1.
What is the InChIKey of 2-methyl-N-[3-[[3-(2-methylanilino)phenyl]-[4-(3-methylphenyl)iminocyclohexa-2,5-dien-1-ylidene]methyl]phenyl]aniline?
The InChIKey is BCBMMAIRFCDQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H35N3/c1-28-11-8-16-35(25-28)41-34-23-21-31(22-24-34)40(32-14-9-17-36(26-32)42-38-19-6-4-12-29(38)2)33-15-10-18-37(27-33)43-39-20-7-5-13-30(39)3/h4-27,42-43H,1-3H3.
What are the key properties of 2-methyl-N-[3-[[3-(2-methylanilino)phenyl]-[4-(3-methylphenyl)iminocyclohexa-2,5-dien-1-ylidene]methyl]phenyl]aniline?
2-methyl-N-[3-[[3-(2-methylanilino)phenyl]-[4-(3-methylphenyl)iminocyclohexa-2,5-dien-1-ylidene]methyl]phenyl]aniline has a molecular weight of 557.74 g/mol, XLogP of 10.80, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-[[3-(2-methylanilino)phenyl]-[4-(3-methylphenyl)iminocyclohexa-2,5-dien-1-ylidene]methyl]phenyl]aniline is sourced from PubChem (CID 21124990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).