4-N-(3-buta-1,3-dienylcyclohexa-2,4-dien-1-yl)-1-N-(3-but-3-enylcyclohexa-1,5-dien-1-yl)-1-N-(4-methylcyclohexa-2,4-dien-1-yl)-4-N-(4-methylphenyl)benzene-1,4-diamine

C40H44N2 — CID 123227487

IUPAC4-N-(3-buta-1,3-dienylcyclohexa-2,4-dien-1-yl)-1-N-(3-but-3-enylcyclohexa-1,5-dien-1-yl)-1-N-(4-methylcyclohexa-2,4-dien-1-yl)-4-N-(4-methylphenyl)benzene-1,4-diamine
SMILESC=CC=CC1=CC(N(c2ccc(C)cc2)c2ccc(N(C3=CC(CCC=C)CC=C3)C3C=CC(C)=CC3)cc2)CC=C1
InChIInChI=1S/C40H44N2/c1-5-7-11-33-13-9-15-39(29-33)41(35-21-17-31(3)18-22-35)37-25-27-38(28-26-37)42(36-23-19-32(4)20-24-36)40-16-10-14-34(30-40)12-8-6-2/h5-7,9-11,13,16-23,25-30,34,36,39H,1-2,8,12,14-15,24H2,3-4H3
InChIKeyLRASQUGBJKRLLO-UHFFFAOYSA-N
MW552.81 g/mol
LogP10.64
Rot. Bonds11

About 4-N-(3-buta-1,3-dienylcyclohexa-2,4-dien-1-yl)-1-N-(3-but-3-enylcyclohexa-1,5-dien-1-yl)-1-N-(4-methylcyclohexa-2,4-dien-1-yl)-4-N-(4-methylphenyl)benzene-1,4-diamine

4-N-(3-buta-1,3-dienylcyclohexa-2,4-dien-1-yl)-1-N-(3-but-3-enylcyclohexa-1,5-dien-1-yl)-1-N-(4-methylcyclohexa-2,4-dien-1-yl)-4-N-(4-methylphenyl)benzene-1,4-diamine (PubChem CID 123227487) has the molecular formula C40H44N2 and a molecular weight of 552.81 g/mol. Its IUPAC name is 4-N-(3-buta-1,3-dienylcyclohexa-2,4-dien-1-yl)-1-N-(3-but-3-enylcyclohexa-1,5-dien-1-yl)-1-N-(4-methylcyclohexa-2,4-dien-1-yl)-4-N-(4-methylphenyl)benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-(3-buta-1,3-dienylcyclohexa-2,4-dien-1-yl)-1-N-(3-but-3-enylcyclohexa-1,5-dien-1-yl)-1-N-(4-methylcyclohexa-2,4-dien-1-yl)-4-N-(4-methylphenyl)benzene-1,4-diamine
PubChem CID123227487
Molecular FormulaC40H44N2
Molecular Weight552.81 g/mol
Exact Mass552.35
IUPAC Name4-N-(3-buta-1,3-dienylcyclohexa-2,4-dien-1-yl)-1-N-(3-but-3-enylcyclohexa-1,5-dien-1-yl)-1-N-(4-methylcyclohexa-2,4-dien-1-yl)-4-N-(4-methylphenyl)benzene-1,4-diamine
SMILESC=CC=CC1=CC(N(c2ccc(C)cc2)c2ccc(N(C3=CC(CCC=C)CC=C3)C3C=CC(C)=CC3)cc2)CC=C1
InChIInChI=1S/C40H44N2/c1-5-7-11-33-13-9-15-39(29-33)41(35-21-17-31(3)18-22-35)37-25-27-38(28-26-37)42(36-23-19-32(4)20-24-36)40-16-10-14-34(30-40)12-8-6-2/h5-7,9-11,13,16-23,25-30,34,36,39H,1-2,8,12,14-15,24H2,3-4H3
InChIKeyLRASQUGBJKRLLO-UHFFFAOYSA-N
XLogP10.64
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.81
LogP ≤ 510.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-N-(4-methylcyclohexa-2,4-dien-1-yl)-1-N-[4-[4-(4-methyl-N-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]anilino)phenyl]phenyl]-4-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine
CID 88941579
4-methyl-N-(4-methylcyclohexa-2,4-dien-1-yl)-N-[4-[(E)-2-[4-[4-[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]phenyl]ethenyl]phenyl]aniline
CID 154950473
N-[[3-[4-[(1E)-buta-1,3-dienyl]-N-(4-phenylphenyl)anilino]cyclohexa-2,4-dien-1-yl]methyl]-N,4-dimethylaniline
CID 143684993
1-N-(4-methylcyclohexa-2,4-dien-1-yl)-1-N-(4-methylphenyl)-4-N,4-N-diphenylbenzene-1,4-diamine
CID 143286493
7-[bis(4-methylphenyl)methyl]-2-N-(4-methylcyclohexa-2,4-dien-1-yl)-2-N,2-N',2-N',7-N',7-N'-pentakis(4-methylphenyl)-9,9'-spirobi[fluorene]-2,2',7'-triamine
CID 145338002
6-N-(4-methylcyclohexa-2,4-dien-1-yl)-6-N,12-N-bis(4-methylphenyl)-12-N-phenylchrysene-6,12-diamine
CID 143676906
4-methyl-N-(4-methylcyclohexa-2,4-dien-1-yl)-N-[4-[1-[4-(4-methyl-N-(4-methylcyclohexa-1,3-dien-1-yl)anilino)cyclohexa-2,4-dien-1-yl]cyclohexyl]cyclohexa-1,5-dien-1-yl]aniline
CID 131994978
1-N-cyclohexa-2,4-dien-1-yl-4-N,4-N-diphenyl-1-N-[4-[4-(N-[4-(N-phenylanilino)cyclohexa-2,4-dien-1-yl]anilino)phenyl]phenyl]benzene-1,4-diamine
CID 143746563
[4-[4-[(4-methylcyclohexa-2,4-dien-1-yl)-(4-methylcyclohexen-1-yl)amino]phenyl]phenyl] prop-2-enoate
CID 135128646
N-[(1E)-buta-1,3-dienyl]-N-(2-ethyl-3-methylcyclohexa-1,5-dien-1-yl)-4-methylaniline
CID 163690684
4-methyl-N-(4-methylcyclohexa-2,4-dien-1-yl)-N-[4-[1-[4-(4-methyl-N-(4-methylphenyl)anilino)cyclohexa-1,3-dien-1-yl]cyclohexyl]phenyl]aniline
CID 142867911
N,N,4-trimethylcyclohexa-2,4-dien-1-amine
CID 89017646

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-buta-1,3-dienylcyclohexa-2,4-dien-1-yl)-1-N-(3-but-3-enylcyclohexa-1,5-dien-1-yl)-1-N-(4-methylcyclohexa-2,4-dien-1-yl)-4-N-(4-methylphenyl)benzene-1,4-diamine?
The IUPAC name of 4-N-(3-buta-1,3-dienylcyclohexa-2,4-dien-1-yl)-1-N-(3-but-3-enylcyclohexa-1,5-dien-1-yl)-1-N-(4-methylcyclohexa-2,4-dien-1-yl)-4-N-(4-methylphenyl)benzene-1,4-diamine (CID 123227487) is 4-N-(3-buta-1,3-dienylcyclohexa-2,4-dien-1-yl)-1-N-(3-but-3-enylcyclohexa-1,5-dien-1-yl)-1-N-(4-methylcyclohexa-2,4-dien-1-yl)-4-N-(4-methylphenyl)benzene-1,4-diamine.
What is the SMILES notation for 4-N-(3-buta-1,3-dienylcyclohexa-2,4-dien-1-yl)-1-N-(3-but-3-enylcyclohexa-1,5-dien-1-yl)-1-N-(4-methylcyclohexa-2,4-dien-1-yl)-4-N-(4-methylphenyl)benzene-1,4-diamine?
The canonical SMILES for 4-N-(3-buta-1,3-dienylcyclohexa-2,4-dien-1-yl)-1-N-(3-but-3-enylcyclohexa-1,5-dien-1-yl)-1-N-(4-methylcyclohexa-2,4-dien-1-yl)-4-N-(4-methylphenyl)benzene-1,4-diamine is C=CC=CC1=CC(N(c2ccc(C)cc2)c2ccc(N(C3=CC(CCC=C)CC=C3)C3C=CC(C)=CC3)cc2)CC=C1.
What is the InChIKey of 4-N-(3-buta-1,3-dienylcyclohexa-2,4-dien-1-yl)-1-N-(3-but-3-enylcyclohexa-1,5-dien-1-yl)-1-N-(4-methylcyclohexa-2,4-dien-1-yl)-4-N-(4-methylphenyl)benzene-1,4-diamine?
The InChIKey is LRASQUGBJKRLLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44N2/c1-5-7-11-33-13-9-15-39(29-33)41(35-21-17-31(3)18-22-35)37-25-27-38(28-26-37)42(36-23-19-32(4)20-24-36)40-16-10-14-34(30-40)12-8-6-2/h5-7,9-11,13,16-23,25-30,34,36,39H,1-2,8,12,14-15,24H2,3-4H3.
What are the key properties of 4-N-(3-buta-1,3-dienylcyclohexa-2,4-dien-1-yl)-1-N-(3-but-3-enylcyclohexa-1,5-dien-1-yl)-1-N-(4-methylcyclohexa-2,4-dien-1-yl)-4-N-(4-methylphenyl)benzene-1,4-diamine?
4-N-(3-buta-1,3-dienylcyclohexa-2,4-dien-1-yl)-1-N-(3-but-3-enylcyclohexa-1,5-dien-1-yl)-1-N-(4-methylcyclohexa-2,4-dien-1-yl)-4-N-(4-methylphenyl)benzene-1,4-diamine has a molecular weight of 552.81 g/mol, XLogP of 10.64, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-buta-1,3-dienylcyclohexa-2,4-dien-1-yl)-1-N-(3-but-3-enylcyclohexa-1,5-dien-1-yl)-1-N-(4-methylcyclohexa-2,4-dien-1-yl)-4-N-(4-methylphenyl)benzene-1,4-diamine is sourced from PubChem (CID 123227487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).