4-methylaniline;1-N-methyl-4-N-[4-[[4-(4-methylphenyl)iminocyclohexa-2,5-dien-1-ylidene]amino]phenyl]cyclohexa-2,5-diene-1,4-diimine

C33H31N5 — CID 90944459

IUPAC4-methylaniline;1-N-methyl-4-N-[4-[[4-(4-methylphenyl)iminocyclohexa-2,5-dien-1-ylidene]amino]phenyl]cyclohexa-2,5-diene-1,4-diimine
SMILESCN=C1C=CC(=Nc2ccc(N=C3C=CC(=Nc4ccc(C)cc4)C=C3)cc2)C=C1.Cc1ccc(N)cc1
InChIInChI=1S/C26H22N4.C7H9N/c1-19-3-5-21(6-4-19)28-23-11-13-25(14-12-23)30-26-17-15-24(16-18-26)29-22-9-7-20(27-2)8-10-22;1-6-2-4-7(8)5-3-6/h3-18H,1-2H3;2-5H,8H2,1H3/b27-20-,28-23-,29-22+,30-25+;
InChIKeyQXLMFCOKSQDDSC-JJJOTFAYSA-N
MW497.65 g/mol
LogP7.81
Rot. Bonds3

About 4-methylaniline;1-N-methyl-4-N-[4-[[4-(4-methylphenyl)iminocyclohexa-2,5-dien-1-ylidene]amino]phenyl]cyclohexa-2,5-diene-1,4-diimine

4-methylaniline;1-N-methyl-4-N-[4-[[4-(4-methylphenyl)iminocyclohexa-2,5-dien-1-ylidene]amino]phenyl]cyclohexa-2,5-diene-1,4-diimine (PubChem CID 90944459) has the molecular formula C33H31N5 and a molecular weight of 497.65 g/mol. Its IUPAC name is 4-methylaniline;1-N-methyl-4-N-[4-[[4-(4-methylphenyl)iminocyclohexa-2,5-dien-1-ylidene]amino]phenyl]cyclohexa-2,5-diene-1,4-diimine.

Molecular Properties

Compound Name4-methylaniline;1-N-methyl-4-N-[4-[[4-(4-methylphenyl)iminocyclohexa-2,5-dien-1-ylidene]amino]phenyl]cyclohexa-2,5-diene-1,4-diimine
PubChem CID90944459
Molecular FormulaC33H31N5
Molecular Weight497.65 g/mol
Exact Mass497.26
IUPAC Name4-methylaniline;1-N-methyl-4-N-[4-[[4-(4-methylphenyl)iminocyclohexa-2,5-dien-1-ylidene]amino]phenyl]cyclohexa-2,5-diene-1,4-diimine
SMILESCN=C1C=CC(=Nc2ccc(N=C3C=CC(=Nc4ccc(C)cc4)C=C3)cc2)C=C1.Cc1ccc(N)cc1
InChIInChI=1S/C26H22N4.C7H9N/c1-19-3-5-21(6-4-19)28-23-11-13-25(14-12-23)30-26-17-15-24(16-18-26)29-22-9-7-20(27-2)8-10-22;1-6-2-4-7(8)5-3-6/h3-18H,1-2H3;2-5H,8H2,1H3/b27-20-,28-23-,29-22+,30-25+;
InChIKeyQXLMFCOKSQDDSC-JJJOTFAYSA-N
XLogP7.81
TPSA75.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.65
LogP ≤ 57.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-methylaniline;1-N-methyl-4-N-[4-[[4-(4-methylphenyl)iminocyclohexa-2,5-dien-1-ylidene]amino]phenyl]cyclohexa-2,5-diene-1,4-diimine with MolForge

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Related Compounds

4-[[4-(4-aminophenyl)iminocyclohexa-2,5-dien-1-ylidene]amino]aniline
CID 10880735
1-N-methyl-4-N-[4-[(4-phenyliminocyclohexa-2,5-dien-1-ylidene)amino]phenyl]cyclohexa-2,5-diene-1,4-diimine
CID 20673086
4-methylaniline trifluoride
CID 22627679
4-N-methyl-1-N-[4-[(4-methyliminocyclohexa-2,5-dien-1-ylidene)amino]phenyl]-4-N-(4-methylphenyl)benzene-1,4-diamine
CID 59502603
4-methylaniline;trihydrofluoride
CID 70169513
CID 173375065
CID 173375065
4-[[4-methyl-4-(trichloromethyl)cyclohexa-2,5-dien-1-ylidene]amino]aniline
CID 102061109
ethane;4-(4-methylphenyl)aniline
CID 142892908
ethane;4-methylaniline;molecular hydrogen;hydrate
CID 144555420
4-methylaniline;sulfur trioxide
CID 158922912
4-[(4-methyliminocyclohexa-2,5-dien-1-ylidene)-phenylmethyl]aniline
CID 70648511
4-[(4-aminophenyl)-(4-methyliminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline
CID 18939149

Frequently Asked Questions

What is the IUPAC name of 4-methylaniline;1-N-methyl-4-N-[4-[[4-(4-methylphenyl)iminocyclohexa-2,5-dien-1-ylidene]amino]phenyl]cyclohexa-2,5-diene-1,4-diimine?
The IUPAC name of 4-methylaniline;1-N-methyl-4-N-[4-[[4-(4-methylphenyl)iminocyclohexa-2,5-dien-1-ylidene]amino]phenyl]cyclohexa-2,5-diene-1,4-diimine (CID 90944459) is 4-methylaniline;1-N-methyl-4-N-[4-[[4-(4-methylphenyl)iminocyclohexa-2,5-dien-1-ylidene]amino]phenyl]cyclohexa-2,5-diene-1,4-diimine.
What is the SMILES notation for 4-methylaniline;1-N-methyl-4-N-[4-[[4-(4-methylphenyl)iminocyclohexa-2,5-dien-1-ylidene]amino]phenyl]cyclohexa-2,5-diene-1,4-diimine?
The canonical SMILES for 4-methylaniline;1-N-methyl-4-N-[4-[[4-(4-methylphenyl)iminocyclohexa-2,5-dien-1-ylidene]amino]phenyl]cyclohexa-2,5-diene-1,4-diimine is CN=C1C=CC(=Nc2ccc(N=C3C=CC(=Nc4ccc(C)cc4)C=C3)cc2)C=C1.Cc1ccc(N)cc1.
What is the InChIKey of 4-methylaniline;1-N-methyl-4-N-[4-[[4-(4-methylphenyl)iminocyclohexa-2,5-dien-1-ylidene]amino]phenyl]cyclohexa-2,5-diene-1,4-diimine?
The InChIKey is QXLMFCOKSQDDSC-JJJOTFAYSA-N. The full InChI is InChI=1S/C26H22N4.C7H9N/c1-19-3-5-21(6-4-19)28-23-11-13-25(14-12-23)30-26-17-15-24(16-18-26)29-22-9-7-20(27-2)8-10-22;1-6-2-4-7(8)5-3-6/h3-18H,1-2H3;2-5H,8H2,1H3/b27-20-,28-23-,29-22+,30-25+;.
What are the key properties of 4-methylaniline;1-N-methyl-4-N-[4-[[4-(4-methylphenyl)iminocyclohexa-2,5-dien-1-ylidene]amino]phenyl]cyclohexa-2,5-diene-1,4-diimine?
4-methylaniline;1-N-methyl-4-N-[4-[[4-(4-methylphenyl)iminocyclohexa-2,5-dien-1-ylidene]amino]phenyl]cyclohexa-2,5-diene-1,4-diimine has a molecular weight of 497.65 g/mol, XLogP of 7.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylaniline;1-N-methyl-4-N-[4-[[4-(4-methylphenyl)iminocyclohexa-2,5-dien-1-ylidene]amino]phenyl]cyclohexa-2,5-diene-1,4-diimine is sourced from PubChem (CID 90944459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).