N-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]phenyl]-4-(4-phenylphenyl)aniline

C36H29N — CID 88567954

IUPACN-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]phenyl]-4-(4-phenylphenyl)aniline
SMILESC=C/C=C(\C=C)c1ccc(-c2ccc(Nc3ccc(-c4ccc(-c5ccccc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C36H29N/c1-3-8-27(4-2)29-11-13-31(14-12-29)33-19-23-35(24-20-33)37-36-25-21-34(22-26-36)32-17-15-30(16-18-32)28-9-6-5-7-10-28/h3-26,37H,1-2H2/b27-8+
InChIKeyKIBQCKFFEDCDOD-FLUNURKVSA-N
MW475.64 g/mol
LogP10.19
Rot. Bonds8

About N-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]phenyl]-4-(4-phenylphenyl)aniline

N-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]phenyl]-4-(4-phenylphenyl)aniline (PubChem CID 88567954) has the molecular formula C36H29N and a molecular weight of 475.64 g/mol. Its IUPAC name is N-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]phenyl]-4-(4-phenylphenyl)aniline.

Molecular Properties

Compound NameN-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]phenyl]-4-(4-phenylphenyl)aniline
PubChem CID88567954
Molecular FormulaC36H29N
Molecular Weight475.64 g/mol
Exact Mass475.23
IUPAC NameN-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]phenyl]-4-(4-phenylphenyl)aniline
SMILESC=C/C=C(\C=C)c1ccc(-c2ccc(Nc3ccc(-c4ccc(-c5ccccc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C36H29N/c1-3-8-27(4-2)29-11-13-31(14-12-29)33-19-23-35(24-20-33)37-36-25-21-34(22-26-36)32-17-15-30(16-18-32)28-9-6-5-7-10-28/h3-26,37H,1-2H2/b27-8+
InChIKeyKIBQCKFFEDCDOD-FLUNURKVSA-N
XLogP10.19
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.64
LogP ≤ 510.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]phenyl]-4-(4-phenylphenyl)aniline?
The IUPAC name of N-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]phenyl]-4-(4-phenylphenyl)aniline (CID 88567954) is N-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]phenyl]-4-(4-phenylphenyl)aniline.
What is the SMILES notation for N-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]phenyl]-4-(4-phenylphenyl)aniline?
The canonical SMILES for N-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]phenyl]-4-(4-phenylphenyl)aniline is C=C/C=C(\C=C)c1ccc(-c2ccc(Nc3ccc(-c4ccc(-c5ccccc5)cc4)cc3)cc2)cc1.
What is the InChIKey of N-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]phenyl]-4-(4-phenylphenyl)aniline?
The InChIKey is KIBQCKFFEDCDOD-FLUNURKVSA-N. The full InChI is InChI=1S/C36H29N/c1-3-8-27(4-2)29-11-13-31(14-12-29)33-19-23-35(24-20-33)37-36-25-21-34(22-26-36)32-17-15-30(16-18-32)28-9-6-5-7-10-28/h3-26,37H,1-2H2/b27-8+.
What are the key properties of N-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]phenyl]-4-(4-phenylphenyl)aniline?
N-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]phenyl]-4-(4-phenylphenyl)aniline has a molecular weight of 475.64 g/mol, XLogP of 10.19, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]phenyl]-4-(4-phenylphenyl)aniline is sourced from PubChem (CID 88567954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).