N-[[3-[4-[(1E)-buta-1,3-dienyl]-N-(4-phenylphenyl)anilino]cyclohexa-2,4-dien-1-yl]methyl]-N,4-dimethylaniline

C37H36N2 — CID 143684993

IUPACN-[[3-[4-[(1E)-buta-1,3-dienyl]-N-(4-phenylphenyl)anilino]cyclohexa-2,4-dien-1-yl]methyl]-N,4-dimethylaniline
SMILESC=C/C=C/c1ccc(N(C2=CC(CN(C)c3ccc(C)cc3)CC=C2)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C37H36N2/c1-4-5-10-30-17-23-35(24-18-30)39(36-25-19-33(20-26-36)32-12-7-6-8-13-32)37-14-9-11-31(27-37)28-38(3)34-21-15-29(2)16-22-34/h4-10,12-27,31H,1,11,28H2,2-3H3/b10-5+
InChIKeyIIDPQHIVHPBLND-BJMVGYQFSA-N
MW508.71 g/mol
LogP9.60
Rot. Bonds9

About N-[[3-[4-[(1E)-buta-1,3-dienyl]-N-(4-phenylphenyl)anilino]cyclohexa-2,4-dien-1-yl]methyl]-N,4-dimethylaniline

N-[[3-[4-[(1E)-buta-1,3-dienyl]-N-(4-phenylphenyl)anilino]cyclohexa-2,4-dien-1-yl]methyl]-N,4-dimethylaniline (PubChem CID 143684993) has the molecular formula C37H36N2 and a molecular weight of 508.71 g/mol. Its IUPAC name is N-[[3-[4-[(1E)-buta-1,3-dienyl]-N-(4-phenylphenyl)anilino]cyclohexa-2,4-dien-1-yl]methyl]-N,4-dimethylaniline.

Molecular Properties

Compound NameN-[[3-[4-[(1E)-buta-1,3-dienyl]-N-(4-phenylphenyl)anilino]cyclohexa-2,4-dien-1-yl]methyl]-N,4-dimethylaniline
PubChem CID143684993
Molecular FormulaC37H36N2
Molecular Weight508.71 g/mol
Exact Mass508.29
IUPAC NameN-[[3-[4-[(1E)-buta-1,3-dienyl]-N-(4-phenylphenyl)anilino]cyclohexa-2,4-dien-1-yl]methyl]-N,4-dimethylaniline
SMILESC=C/C=C/c1ccc(N(C2=CC(CN(C)c3ccc(C)cc3)CC=C2)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C37H36N2/c1-4-5-10-30-17-23-35(24-18-30)39(36-25-19-33(20-26-36)32-12-7-6-8-13-32)37-14-9-11-31(27-37)28-38(3)34-21-15-29(2)16-22-34/h4-10,12-27,31H,1,11,28H2,2-3H3/b10-5+
InChIKeyIIDPQHIVHPBLND-BJMVGYQFSA-N
XLogP9.60
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.71
LogP ≤ 59.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N,N-diphenyl-4-[4-[2-[4-[4-(N-phenylanilino)phenyl]phenyl]ethenyl]phenyl]aniline;N,N-diphenyl-4-[4-[2-(4-phenylphenyl)ethenyl]phenyl]aniline;4-methyl-N-(4-methylphenyl)-N-[4-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]buta-1,3-dienyl]phenyl]aniline;4-methyl-N-(4-methylphenyl)-N-[4-[4-(2-phenylethenyl)phenyl]phenyl]aniline
CID 160612024
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
4-methyl-N-[4-[(E)-2-[4-[(E)-2-[4-(4-methyl-N-[4-[(1Z,3Z)-4-phenylbuta-1,3-dienyl]phenyl]anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-N-[4-[(1Z,3Z)-4-phenylbuta-1,3-dienyl]phenyl]aniline
CID 118284207
N-(3,4-diphenylphenyl)-4-[(2Z,4Z)-hepta-2,4,6-trienyl]-3-(3-methylcyclohexa-1,5-dien-1-yl)-N-(4-phenylphenyl)aniline
CID 134321328
4-methyl-N-[4-[(E)-2-[4-[(E)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-N-phenylaniline
CID 14366502
4-methyl-N,N-bis[4-[2-[4-(4-methylphenyl)phenyl]ethenyl]phenyl]aniline
CID 59805421
4-methyl-N-[4-[4-(4-methyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]-N-(4-phenylphenyl)aniline
CID 19604781
N-(4-tert-butylphenyl)-4-methyl-N-[4-[(E)-2-[4-[4-(N-phenylanilino)phenyl]phenyl]ethenyl]phenyl]aniline
CID 89067836
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-phenyl-N-[4-(4-phenylphenyl)phenyl]-4-[(E)-2-[4-(N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]ethenyl]aniline
CID 59533083
N-phenyl-N-(4-phenylphenyl)-4-[(E)-2-[4-(N-(4-phenylphenyl)anilino)phenyl]ethenyl]aniline
CID 58715854
3,5-dimethyl-N-[4-[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]phenyl]-N-(4-phenylphenyl)aniline
CID 89067583

Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-[(1E)-buta-1,3-dienyl]-N-(4-phenylphenyl)anilino]cyclohexa-2,4-dien-1-yl]methyl]-N,4-dimethylaniline?
The IUPAC name of N-[[3-[4-[(1E)-buta-1,3-dienyl]-N-(4-phenylphenyl)anilino]cyclohexa-2,4-dien-1-yl]methyl]-N,4-dimethylaniline (CID 143684993) is N-[[3-[4-[(1E)-buta-1,3-dienyl]-N-(4-phenylphenyl)anilino]cyclohexa-2,4-dien-1-yl]methyl]-N,4-dimethylaniline.
What is the SMILES notation for N-[[3-[4-[(1E)-buta-1,3-dienyl]-N-(4-phenylphenyl)anilino]cyclohexa-2,4-dien-1-yl]methyl]-N,4-dimethylaniline?
The canonical SMILES for N-[[3-[4-[(1E)-buta-1,3-dienyl]-N-(4-phenylphenyl)anilino]cyclohexa-2,4-dien-1-yl]methyl]-N,4-dimethylaniline is C=C/C=C/c1ccc(N(C2=CC(CN(C)c3ccc(C)cc3)CC=C2)c2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of N-[[3-[4-[(1E)-buta-1,3-dienyl]-N-(4-phenylphenyl)anilino]cyclohexa-2,4-dien-1-yl]methyl]-N,4-dimethylaniline?
The InChIKey is IIDPQHIVHPBLND-BJMVGYQFSA-N. The full InChI is InChI=1S/C37H36N2/c1-4-5-10-30-17-23-35(24-18-30)39(36-25-19-33(20-26-36)32-12-7-6-8-13-32)37-14-9-11-31(27-37)28-38(3)34-21-15-29(2)16-22-34/h4-10,12-27,31H,1,11,28H2,2-3H3/b10-5+.
What are the key properties of N-[[3-[4-[(1E)-buta-1,3-dienyl]-N-(4-phenylphenyl)anilino]cyclohexa-2,4-dien-1-yl]methyl]-N,4-dimethylaniline?
N-[[3-[4-[(1E)-buta-1,3-dienyl]-N-(4-phenylphenyl)anilino]cyclohexa-2,4-dien-1-yl]methyl]-N,4-dimethylaniline has a molecular weight of 508.71 g/mol, XLogP of 9.60, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[4-[(1E)-buta-1,3-dienyl]-N-(4-phenylphenyl)anilino]cyclohexa-2,4-dien-1-yl]methyl]-N,4-dimethylaniline is sourced from PubChem (CID 143684993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).