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

C30H30N2 — CID 155300103

IUPAC4-N-methyl-4-N-[2-[(2Z)-penta-2,4-dienyl]cyclohexa-1,3-dien-1-yl]-1-N-(3-phenylphenyl)benzene-1,4-diamine
SMILESC=C/C=C\CC1=C(N(C)c2ccc(Nc3cccc(-c4ccccc4)c3)cc2)CCC=C1
InChIInChI=1S/C30H30N2/c1-3-4-6-14-25-15-9-10-18-30(25)32(2)29-21-19-27(20-22-29)31-28-17-11-16-26(23-28)24-12-7-5-8-13-24/h3-9,11-13,15-17,19-23,31H,1,10,14,18H2,2H3/b6-4-
InChIKeyYXIANXDHKJDSLO-XQRVVYSFSA-N
MW418.58 g/mol
LogP8.27
Rot. Bonds8

About 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

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 (PubChem CID 155300103) has the molecular formula C30H30N2 and a molecular weight of 418.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-N-methyl-4-N-[2-[(2Z)-penta-2,4-dienyl]cyclohexa-1,3-dien-1-yl]-1-N-(3-phenylphenyl)benzene-1,4-diamine
PubChem CID155300103
Molecular FormulaC30H30N2
Molecular Weight418.58 g/mol
Exact Mass418.24
IUPAC Name4-N-methyl-4-N-[2-[(2Z)-penta-2,4-dienyl]cyclohexa-1,3-dien-1-yl]-1-N-(3-phenylphenyl)benzene-1,4-diamine
SMILESC=C/C=C\CC1=C(N(C)c2ccc(Nc3cccc(-c4ccccc4)c3)cc2)CCC=C1
InChIInChI=1S/C30H30N2/c1-3-4-6-14-25-15-9-10-18-30(25)32(2)29-21-19-27(20-22-29)31-28-17-11-16-26(23-28)24-12-7-5-8-13-24/h3-9,11-13,15-17,19-23,31H,1,10,14,18H2,2H3/b6-4-
InChIKeyYXIANXDHKJDSLO-XQRVVYSFSA-N
XLogP8.27
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.58
LogP ≤ 58.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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
N-phenyl-3-(4-phenylphenyl)aniline
CID 58389913
N-[4-(4-anilinophenyl)phenyl]-N-[4-[4-[N-methyl-4-[4-(N-phenylanilino)phenyl]anilino]phenyl]phenyl]naphthalen-1-amine;[(1Z)-buta-1,3-dienyl]benzene;ethane;toluene
CID 143500502
N-(4-ethylphenyl)-3-phenylaniline
CID 142244163
4-[4-(N-methylanilino)phenyl]-N,3-diphenylaniline
CID 150794523
N-[3-(1,2-dihydrophenanthren-9-yl)phenyl]-3-phenylaniline
CID 153471448
N-methyl-N-(4-phenylphenyl)-7,8-dihydronaphthalen-2-amine
CID 70877215
bromomethane;(5Z)-cycloocta-1,5-diene;N-methyl-N-phenylaniline;N-phenylaniline
CID 163807814
N,6-diphenylnaphthalen-2-amine
CID 67205043
4-(4-anilino-N-methylanilino)phenol
CID 143031995
N-phenyl-3-pyridin-4-ylaniline
CID 118505949
ethane;ethene;N-methyl-N,3-diphenylaniline;prop-1-ene
CID 142288143

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C/C=C\CC1=C(N(C)c2ccc(Nc3cccc(-c4ccccc4)c3)cc2)CCC=C1.
What is the InChIKey of 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?
The InChIKey is YXIANXDHKJDSLO-XQRVVYSFSA-N. The full InChI is InChI=1S/C30H30N2/c1-3-4-6-14-25-15-9-10-18-30(25)32(2)29-21-19-27(20-22-29)31-28-17-11-16-26(23-28)24-12-7-5-8-13-24/h3-9,11-13,15-17,19-23,31H,1,10,14,18H2,2H3/b6-4-.
What are the key properties of 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?
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 has a molecular weight of 418.58 g/mol, XLogP of 8.27, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155300103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).