4-N-[[2-[(1Z)-buta-1,3-dienyl]cyclohexa-1,5-dien-1-yl]methyl]-1-N-methyl-1-N,4-N-diphenylbenzene-1,4-diamine

C30H30N2 — CID 143685234

IUPAC4-N-[[2-[(1Z)-buta-1,3-dienyl]cyclohexa-1,5-dien-1-yl]methyl]-1-N-methyl-1-N,4-N-diphenylbenzene-1,4-diamine
SMILESC=C/C=C\C1=C(CN(c2ccccc2)c2ccc(N(C)c3ccccc3)cc2)C=CCC1
InChIInChI=1S/C30H30N2/c1-3-4-13-25-14-11-12-15-26(25)24-32(29-18-9-6-10-19-29)30-22-20-28(21-23-30)31(2)27-16-7-5-8-17-27/h3-10,12-13,15-23H,1,11,14,24H2,2H3/b13-4-
InChIKeyVNCRZPKJXLHZJW-PQMHYQBVSA-N
MW418.58 g/mol
LogP7.98
Rot. Bonds8

About 4-N-[[2-[(1Z)-buta-1,3-dienyl]cyclohexa-1,5-dien-1-yl]methyl]-1-N-methyl-1-N,4-N-diphenylbenzene-1,4-diamine

4-N-[[2-[(1Z)-buta-1,3-dienyl]cyclohexa-1,5-dien-1-yl]methyl]-1-N-methyl-1-N,4-N-diphenylbenzene-1,4-diamine (PubChem CID 143685234) has the molecular formula C30H30N2 and a molecular weight of 418.58 g/mol. Its IUPAC name is 4-N-[[2-[(1Z)-buta-1,3-dienyl]cyclohexa-1,5-dien-1-yl]methyl]-1-N-methyl-1-N,4-N-diphenylbenzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[[2-[(1Z)-buta-1,3-dienyl]cyclohexa-1,5-dien-1-yl]methyl]-1-N-methyl-1-N,4-N-diphenylbenzene-1,4-diamine
PubChem CID143685234
Molecular FormulaC30H30N2
Molecular Weight418.58 g/mol
Exact Mass418.24
IUPAC Name4-N-[[2-[(1Z)-buta-1,3-dienyl]cyclohexa-1,5-dien-1-yl]methyl]-1-N-methyl-1-N,4-N-diphenylbenzene-1,4-diamine
SMILESC=C/C=C\C1=C(CN(c2ccccc2)c2ccc(N(C)c3ccccc3)cc2)C=CCC1
InChIInChI=1S/C30H30N2/c1-3-4-13-25-14-11-12-15-26(25)24-32(29-18-9-6-10-19-29)30-22-20-28(21-23-30)31(2)27-16-7-5-8-17-27/h3-10,12-13,15-23H,1,11,14,24H2,2H3/b13-4-
InChIKeyVNCRZPKJXLHZJW-PQMHYQBVSA-N
XLogP7.98
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.58
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-N-[[2-[(1Z)-buta-1,3-dienyl]cyclohexa-1,5-dien-1-yl]methyl]-1-N-methyl-1-N,4-N-diphenylbenzene-1,4-diamine with MolForge

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Related Compounds

4-N-methyl-4-N-[2-[(2Z)-penta-2,4-dienyl]cyclohexa-1,3-dien-1-yl]-1-N-(3-phenylphenyl)benzene-1,4-diamine
CID 155300103
1-buta-1,3-dienyl-2-methylcycloocta-1,5-diene
CID 173320452
ethene;N-methyl-N-phenylaniline
CID 144541479
cyclohexa-1,3-diene;N-methyl-N-phenylaniline
CID 163291837
ethane;bis(N-methyl-N-phenylaniline)
CID 160716887
N-methyl-N-(4-phenylphenyl)-7,8-dihydronaphthalen-2-amine
CID 70877215
4-N-(5,6-dihydronaphthalen-1-yl)-1-N-methyl-1-N-(4-methylphenyl)-4-N-phenylbenzene-1,4-diamine
CID 143685003
N-methyl-4-[(2-methylpropan-2-yl)oxy]-N-phenylaniline
CID 159776182
N-cyclohexa-1,3-dien-1-yl-N-methylaniline
CID 90128279
(1Z,3Z)-N-benzyl-N-methylhexa-1,3,5-trien-1-amine
CID 167283713
ethane;methanamine;(3Z)-penta-1,3-diene;N-[(1E,3Z)-4-[2-[4-[4-[2-[(1Z,3E)-penta-1,3-dienyl]phenyl]phenyl]phenyl]cyclohexa-1,3-dien-1-yl]buta-1,3-dienyl]aniline
CID 145381499
benzene;N,4-dimethyl-N-phenylaniline
CID 71196716

Frequently Asked Questions

What is the IUPAC name of 4-N-[[2-[(1Z)-buta-1,3-dienyl]cyclohexa-1,5-dien-1-yl]methyl]-1-N-methyl-1-N,4-N-diphenylbenzene-1,4-diamine?
The IUPAC name of 4-N-[[2-[(1Z)-buta-1,3-dienyl]cyclohexa-1,5-dien-1-yl]methyl]-1-N-methyl-1-N,4-N-diphenylbenzene-1,4-diamine (CID 143685234) is 4-N-[[2-[(1Z)-buta-1,3-dienyl]cyclohexa-1,5-dien-1-yl]methyl]-1-N-methyl-1-N,4-N-diphenylbenzene-1,4-diamine.
What is the SMILES notation for 4-N-[[2-[(1Z)-buta-1,3-dienyl]cyclohexa-1,5-dien-1-yl]methyl]-1-N-methyl-1-N,4-N-diphenylbenzene-1,4-diamine?
The canonical SMILES for 4-N-[[2-[(1Z)-buta-1,3-dienyl]cyclohexa-1,5-dien-1-yl]methyl]-1-N-methyl-1-N,4-N-diphenylbenzene-1,4-diamine is C=C/C=C\C1=C(CN(c2ccccc2)c2ccc(N(C)c3ccccc3)cc2)C=CCC1.
What is the InChIKey of 4-N-[[2-[(1Z)-buta-1,3-dienyl]cyclohexa-1,5-dien-1-yl]methyl]-1-N-methyl-1-N,4-N-diphenylbenzene-1,4-diamine?
The InChIKey is VNCRZPKJXLHZJW-PQMHYQBVSA-N. The full InChI is InChI=1S/C30H30N2/c1-3-4-13-25-14-11-12-15-26(25)24-32(29-18-9-6-10-19-29)30-22-20-28(21-23-30)31(2)27-16-7-5-8-17-27/h3-10,12-13,15-23H,1,11,14,24H2,2H3/b13-4-.
What are the key properties of 4-N-[[2-[(1Z)-buta-1,3-dienyl]cyclohexa-1,5-dien-1-yl]methyl]-1-N-methyl-1-N,4-N-diphenylbenzene-1,4-diamine?
4-N-[[2-[(1Z)-buta-1,3-dienyl]cyclohexa-1,5-dien-1-yl]methyl]-1-N-methyl-1-N,4-N-diphenylbenzene-1,4-diamine has a molecular weight of 418.58 g/mol, XLogP of 7.98, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[[2-[(1Z)-buta-1,3-dienyl]cyclohexa-1,5-dien-1-yl]methyl]-1-N-methyl-1-N,4-N-diphenylbenzene-1,4-diamine is sourced from PubChem (CID 143685234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).