4-[(E)-2-[4-[4-(N-[4-(aziridin-2-yl)phenyl]anilino)phenyl]cyclohexa-1,5-dien-1-yl]ethenyl]-N,N-diphenylaniline

C46H39N3 — CID 89164021

IUPAC4-[(E)-2-[4-[4-(N-[4-(aziridin-2-yl)phenyl]anilino)phenyl]cyclohexa-1,5-dien-1-yl]ethenyl]-N,N-diphenylaniline
SMILESC1=CC(c2ccc(N(c3ccccc3)c3ccc(C4CN4)cc3)cc2)CC=C1/C=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C46H39N3/c1-4-10-40(11-5-1)48(41-12-6-2-7-13-41)43-28-20-36(21-29-43)17-16-35-18-22-37(23-19-35)38-24-30-44(31-25-38)49(42-14-8-3-9-15-42)45-32-26-39(27-33-45)46-34-47-46/h1-22,24-33,37,46-47H,23,34H2/b17-16+
InChIKeyMEKBWEUZGKNYNL-WUKNDPDISA-N
MW633.84 g/mol
LogP11.95
Rot. Bonds10

About 4-[(E)-2-[4-[4-(N-[4-(aziridin-2-yl)phenyl]anilino)phenyl]cyclohexa-1,5-dien-1-yl]ethenyl]-N,N-diphenylaniline

4-[(E)-2-[4-[4-(N-[4-(aziridin-2-yl)phenyl]anilino)phenyl]cyclohexa-1,5-dien-1-yl]ethenyl]-N,N-diphenylaniline (PubChem CID 89164021) has the molecular formula C46H39N3 and a molecular weight of 633.84 g/mol. Its IUPAC name is 4-[(E)-2-[4-[4-(N-[4-(aziridin-2-yl)phenyl]anilino)phenyl]cyclohexa-1,5-dien-1-yl]ethenyl]-N,N-diphenylaniline.

Molecular Properties

Compound Name4-[(E)-2-[4-[4-(N-[4-(aziridin-2-yl)phenyl]anilino)phenyl]cyclohexa-1,5-dien-1-yl]ethenyl]-N,N-diphenylaniline
PubChem CID89164021
Molecular FormulaC46H39N3
Molecular Weight633.84 g/mol
Exact Mass633.31
IUPAC Name4-[(E)-2-[4-[4-(N-[4-(aziridin-2-yl)phenyl]anilino)phenyl]cyclohexa-1,5-dien-1-yl]ethenyl]-N,N-diphenylaniline
SMILESC1=CC(c2ccc(N(c3ccccc3)c3ccc(C4CN4)cc3)cc2)CC=C1/C=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C46H39N3/c1-4-10-40(11-5-1)48(41-12-6-2-7-13-41)43-28-20-36(21-29-43)17-16-35-18-22-37(23-19-35)38-24-30-44(31-25-38)49(42-14-8-3-9-15-42)45-32-26-39(27-33-45)46-34-47-46/h1-22,24-33,37,46-47H,23,34H2/b17-16+
InChIKeyMEKBWEUZGKNYNL-WUKNDPDISA-N
XLogP11.95
TPSA28.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.84
LogP ≤ 511.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

N-(3,4-dihydronaphthalen-2-yl)-N-[4-[4-[(Z)-2-naphthalen-2-ylethenyl]cyclohexa-2,4-dien-1-yl]phenyl]naphthalen-2-amine
CID 88987399
N,N-diphenyl-4-[(E)-2-[4-[(E)-2-[4-(N-[4-[(E)-2-[4-[(E)-2-[4-(N-[4-[(E)-2-[4-[(E)-2-[4-(N-[4-[(E)-2-[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]anilino)phenyl]ethenyl]phenyl]ethenyl]aniline
CID 177478696
1-N,1-N,4-N-triphenyl-4-N-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]benzene-1,4-diamine
CID 66641192
N,N-diphenyl-4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]aniline
CID 139195314
4-(4-phenylcyclohexa-1,5-dien-1-yl)-N-[4-(4-phenylphenyl)phenyl]-N-[4-[4-(4-phenylphenyl)phenyl]phenyl]aniline
CID 134194276
N,N-bis(4-methoxyphenyl)-4-[(E)-2-(4-methylcyclohexa-1,5-dien-1-yl)ethenyl]aniline
CID 89020124
4-[(E)-2-phenylethenyl]cyclohexa-2,4-dien-1-amine
CID 143367130
4-methyl-N-[4-[(E)-2-[4-[(E)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-N-phenylaniline
CID 14366502
N-[4-[(1R)-4-(N-[4-[3,5-bis[4-(N-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]anilino)phenyl]phenyl]phenyl]anilino)cyclohexa-2,4-dien-1-yl]phenyl]-3-methyl-N-phenylaniline
CID 118554549
4-[(1E,3E)-4-phenylbuta-1,3-dienyl]-N-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]-N-[4-[(E)-2-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]ethenyl]phenyl]aniline;4-[(E)-2-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]ethenyl]-N,N-bis[4-[(E)-2-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]ethenyl]phenyl]aniline
CID 159424729
N-cyclohexa-2,4-dien-1-yl-N-phenyl-4-[4-[4-(N-phenylanilino)cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-dien-1-yl]aniline
CID 155307171
4-cyclohexa-2,4-dien-1-yl-N-phenyl-N-[4-[4-(N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline
CID 118296562

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[4-[4-(N-[4-(aziridin-2-yl)phenyl]anilino)phenyl]cyclohexa-1,5-dien-1-yl]ethenyl]-N,N-diphenylaniline?
The IUPAC name of 4-[(E)-2-[4-[4-(N-[4-(aziridin-2-yl)phenyl]anilino)phenyl]cyclohexa-1,5-dien-1-yl]ethenyl]-N,N-diphenylaniline (CID 89164021) is 4-[(E)-2-[4-[4-(N-[4-(aziridin-2-yl)phenyl]anilino)phenyl]cyclohexa-1,5-dien-1-yl]ethenyl]-N,N-diphenylaniline.
What is the SMILES notation for 4-[(E)-2-[4-[4-(N-[4-(aziridin-2-yl)phenyl]anilino)phenyl]cyclohexa-1,5-dien-1-yl]ethenyl]-N,N-diphenylaniline?
The canonical SMILES for 4-[(E)-2-[4-[4-(N-[4-(aziridin-2-yl)phenyl]anilino)phenyl]cyclohexa-1,5-dien-1-yl]ethenyl]-N,N-diphenylaniline is C1=CC(c2ccc(N(c3ccccc3)c3ccc(C4CN4)cc3)cc2)CC=C1/C=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 4-[(E)-2-[4-[4-(N-[4-(aziridin-2-yl)phenyl]anilino)phenyl]cyclohexa-1,5-dien-1-yl]ethenyl]-N,N-diphenylaniline?
The InChIKey is MEKBWEUZGKNYNL-WUKNDPDISA-N. The full InChI is InChI=1S/C46H39N3/c1-4-10-40(11-5-1)48(41-12-6-2-7-13-41)43-28-20-36(21-29-43)17-16-35-18-22-37(23-19-35)38-24-30-44(31-25-38)49(42-14-8-3-9-15-42)45-32-26-39(27-33-45)46-34-47-46/h1-22,24-33,37,46-47H,23,34H2/b17-16+.
What are the key properties of 4-[(E)-2-[4-[4-(N-[4-(aziridin-2-yl)phenyl]anilino)phenyl]cyclohexa-1,5-dien-1-yl]ethenyl]-N,N-diphenylaniline?
4-[(E)-2-[4-[4-(N-[4-(aziridin-2-yl)phenyl]anilino)phenyl]cyclohexa-1,5-dien-1-yl]ethenyl]-N,N-diphenylaniline has a molecular weight of 633.84 g/mol, XLogP of 11.95, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[4-[4-(N-[4-(aziridin-2-yl)phenyl]anilino)phenyl]cyclohexa-1,5-dien-1-yl]ethenyl]-N,N-diphenylaniline is sourced from PubChem (CID 89164021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).