[3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-N-(2-phenylphenyl)anilino]phenyl]-phenylmethanone

C37H31NO — CID 137396906

IUPAC[3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-N-(2-phenylphenyl)anilino]phenyl]-phenylmethanone
SMILESC/C=C\C(=C/C)c1ccc(N(c2cccc(C(=O)c3ccccc3)c2)c2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C37H31NO/c1-3-14-28(4-2)29-23-25-33(26-24-29)38(36-22-12-11-21-35(36)30-15-7-5-8-16-30)34-20-13-19-32(27-34)37(39)31-17-9-6-10-18-31/h3-27H,1-2H3/b14-3-,28-4+
InChIKeyPZIUJXYQFSJFBG-OXFJJTMGSA-N
MW505.66 g/mol
LogP10.03
Rot. Bonds8

About [3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-N-(2-phenylphenyl)anilino]phenyl]-phenylmethanone

[3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-N-(2-phenylphenyl)anilino]phenyl]-phenylmethanone (PubChem CID 137396906) has the molecular formula C37H31NO and a molecular weight of 505.66 g/mol. Its IUPAC name is [3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-N-(2-phenylphenyl)anilino]phenyl]-phenylmethanone.

Molecular Properties

Compound Name[3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-N-(2-phenylphenyl)anilino]phenyl]-phenylmethanone
PubChem CID137396906
Molecular FormulaC37H31NO
Molecular Weight505.66 g/mol
Exact Mass505.24
IUPAC Name[3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-N-(2-phenylphenyl)anilino]phenyl]-phenylmethanone
SMILESC/C=C\C(=C/C)c1ccc(N(c2cccc(C(=O)c3ccccc3)c2)c2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C37H31NO/c1-3-14-28(4-2)29-23-25-33(26-24-29)38(36-22-12-11-21-35(36)30-15-7-5-8-16-30)34-20-13-19-32(27-34)37(39)31-17-9-6-10-18-31/h3-27H,1-2H3/b14-3-,28-4+
InChIKeyPZIUJXYQFSJFBG-OXFJJTMGSA-N
XLogP10.03
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.66
LogP ≤ 510.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;N-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 145390494
2-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-phenylphenyl]-N,N-bis(3-phenylphenyl)aniline
CID 134219934
N-[3-(C-but-1-enyl-N-methylcarbonimidoyl)phenyl]-2-phenyl-N-(4-phenylphenyl)aniline
CID 123184423
3-hepta-1,3,5-trien-4-yl-N,N-bis(4-phenylphenyl)aniline
CID 123189179
2-phenyl-N-(3-phenylphenyl)-N-[4-[3-(4-phenyl-N-(3-phenylphenyl)anilino)phenyl]phenyl]aniline
CID 118924577
[2',7-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-7'-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]benzoyl]-9,9'-spirobi[fluorene]-2-yl]-(4-phenylphenyl)methanone
CID 139376864
2-phenyl-N,N-bis(3-phenylphenyl)aniline;4-(4-phenylphenyl)-N,N-bis[4-(4-phenylphenyl)phenyl]aniline;2-phenyl-N-(2-phenylphenyl)-N-(3-phenylphenyl)aniline
CID 157451830
N-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-N-methyl-4-phenylaniline
CID 135243485
diethyl 2-[2-[4-[N-(9,9-dimethylfluoren-2-yl)-4-[(2E,4Z)-hexa-2,4-dien-3-yl]anilino]phenyl]phenyl]-5-phenylbenzene-1,4-dicarboxylate
CID 167199807
2-phenyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)aniline;2-phenyl-N-(3-phenylphenyl)-N-[3-(2-phenylphenyl)phenyl]aniline;2-phenyl-N-(3-phenylphenyl)-N-[3-(3-phenylphenyl)phenyl]aniline;2-phenyl-N-(3-phenylphenyl)-N-[3-(4-phenylphenyl)phenyl]aniline
CID 159359391
1-N,1-N,3-N,5-N,5-N-pentakis-phenyl-3-N-(2-phenylphenyl)benzene-1,3,5-triamine
CID 164813791
2-phenyl-N-[3-[(E)-2-phenylethenyl]phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline
CID 59705594

Frequently Asked Questions

What is the IUPAC name of [3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-N-(2-phenylphenyl)anilino]phenyl]-phenylmethanone?
The IUPAC name of [3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-N-(2-phenylphenyl)anilino]phenyl]-phenylmethanone (CID 137396906) is [3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-N-(2-phenylphenyl)anilino]phenyl]-phenylmethanone.
What is the SMILES notation for [3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-N-(2-phenylphenyl)anilino]phenyl]-phenylmethanone?
The canonical SMILES for [3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-N-(2-phenylphenyl)anilino]phenyl]-phenylmethanone is C/C=C\C(=C/C)c1ccc(N(c2cccc(C(=O)c3ccccc3)c2)c2ccccc2-c2ccccc2)cc1.
What is the InChIKey of [3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-N-(2-phenylphenyl)anilino]phenyl]-phenylmethanone?
The InChIKey is PZIUJXYQFSJFBG-OXFJJTMGSA-N. The full InChI is InChI=1S/C37H31NO/c1-3-14-28(4-2)29-23-25-33(26-24-29)38(36-22-12-11-21-35(36)30-15-7-5-8-16-30)34-20-13-19-32(27-34)37(39)31-17-9-6-10-18-31/h3-27H,1-2H3/b14-3-,28-4+.
What are the key properties of [3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-N-(2-phenylphenyl)anilino]phenyl]-phenylmethanone?
[3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-N-(2-phenylphenyl)anilino]phenyl]-phenylmethanone has a molecular weight of 505.66 g/mol, XLogP of 10.03, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-N-(2-phenylphenyl)anilino]phenyl]-phenylmethanone is sourced from PubChem (CID 137396906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).