4-[4-(4-methylphenyl)cyclopenta-1,3-dien-1-yl]-N-phenyl-N-[(2E,4E)-4-phenylhexa-2,4-dien-2-yl]aniline

C36H33N — CID 144874468

IUPAC4-[4-(4-methylphenyl)cyclopenta-1,3-dien-1-yl]-N-phenyl-N-[(2E,4E)-4-phenylhexa-2,4-dien-2-yl]aniline
SMILESC/C=C(\C=C(/C)N(c1ccccc1)c1ccc(C2=CC=C(c3ccc(C)cc3)C2)cc1)c1ccccc1
InChIInChI=1S/C36H33N/c1-4-29(30-11-7-5-8-12-30)25-28(3)37(35-13-9-6-10-14-35)36-23-21-32(22-24-36)34-20-19-33(26-34)31-17-15-27(2)16-18-31/h4-25H,26H2,1-3H3/b28-25+,29-4+
InChIKeyVENIAZATYYHHTQ-MQHWACNBSA-N
MW479.67 g/mol
LogP10.01
Rot. Bonds7

About 4-[4-(4-methylphenyl)cyclopenta-1,3-dien-1-yl]-N-phenyl-N-[(2E,4E)-4-phenylhexa-2,4-dien-2-yl]aniline

4-[4-(4-methylphenyl)cyclopenta-1,3-dien-1-yl]-N-phenyl-N-[(2E,4E)-4-phenylhexa-2,4-dien-2-yl]aniline (PubChem CID 144874468) has the molecular formula C36H33N and a molecular weight of 479.67 g/mol. Its IUPAC name is 4-[4-(4-methylphenyl)cyclopenta-1,3-dien-1-yl]-N-phenyl-N-[(2E,4E)-4-phenylhexa-2,4-dien-2-yl]aniline.

Molecular Properties

Compound Name4-[4-(4-methylphenyl)cyclopenta-1,3-dien-1-yl]-N-phenyl-N-[(2E,4E)-4-phenylhexa-2,4-dien-2-yl]aniline
PubChem CID144874468
Molecular FormulaC36H33N
Molecular Weight479.67 g/mol
Exact Mass479.26
IUPAC Name4-[4-(4-methylphenyl)cyclopenta-1,3-dien-1-yl]-N-phenyl-N-[(2E,4E)-4-phenylhexa-2,4-dien-2-yl]aniline
SMILESC/C=C(\C=C(/C)N(c1ccccc1)c1ccc(C2=CC=C(c3ccc(C)cc3)C2)cc1)c1ccccc1
InChIInChI=1S/C36H33N/c1-4-29(30-11-7-5-8-12-30)25-28(3)37(35-13-9-6-10-14-35)36-23-21-32(22-24-36)34-20-19-33(26-34)31-17-15-27(2)16-18-31/h4-25H,26H2,1-3H3/b28-25+,29-4+
InChIKeyVENIAZATYYHHTQ-MQHWACNBSA-N
XLogP10.01
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.67
LogP ≤ 510.01
H-Bond Donors ≤ 50
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 4-[4-(4-methylphenyl)cyclopenta-1,3-dien-1-yl]-N-phenyl-N-[(2E,4E)-4-phenylhexa-2,4-dien-2-yl]aniline?
The IUPAC name of 4-[4-(4-methylphenyl)cyclopenta-1,3-dien-1-yl]-N-phenyl-N-[(2E,4E)-4-phenylhexa-2,4-dien-2-yl]aniline (CID 144874468) is 4-[4-(4-methylphenyl)cyclopenta-1,3-dien-1-yl]-N-phenyl-N-[(2E,4E)-4-phenylhexa-2,4-dien-2-yl]aniline.
What is the SMILES notation for 4-[4-(4-methylphenyl)cyclopenta-1,3-dien-1-yl]-N-phenyl-N-[(2E,4E)-4-phenylhexa-2,4-dien-2-yl]aniline?
The canonical SMILES for 4-[4-(4-methylphenyl)cyclopenta-1,3-dien-1-yl]-N-phenyl-N-[(2E,4E)-4-phenylhexa-2,4-dien-2-yl]aniline is C/C=C(\C=C(/C)N(c1ccccc1)c1ccc(C2=CC=C(c3ccc(C)cc3)C2)cc1)c1ccccc1.
What is the InChIKey of 4-[4-(4-methylphenyl)cyclopenta-1,3-dien-1-yl]-N-phenyl-N-[(2E,4E)-4-phenylhexa-2,4-dien-2-yl]aniline?
The InChIKey is VENIAZATYYHHTQ-MQHWACNBSA-N. The full InChI is InChI=1S/C36H33N/c1-4-29(30-11-7-5-8-12-30)25-28(3)37(35-13-9-6-10-14-35)36-23-21-32(22-24-36)34-20-19-33(26-34)31-17-15-27(2)16-18-31/h4-25H,26H2,1-3H3/b28-25+,29-4+.
What are the key properties of 4-[4-(4-methylphenyl)cyclopenta-1,3-dien-1-yl]-N-phenyl-N-[(2E,4E)-4-phenylhexa-2,4-dien-2-yl]aniline?
4-[4-(4-methylphenyl)cyclopenta-1,3-dien-1-yl]-N-phenyl-N-[(2E,4E)-4-phenylhexa-2,4-dien-2-yl]aniline has a molecular weight of 479.67 g/mol, XLogP of 10.01, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methylphenyl)cyclopenta-1,3-dien-1-yl]-N-phenyl-N-[(2E,4E)-4-phenylhexa-2,4-dien-2-yl]aniline is sourced from PubChem (CID 144874468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).