N-[(3Z)-4-(2-methylphenyl)buta-1,3-dien-2-yl]-N-[4-(3-phenylphenyl)phenyl]dibenzofuran-4-amine

C41H31NO — CID 138488760

About N-[(3Z)-4-(2-methylphenyl)buta-1,3-dien-2-yl]-N-[4-(3-phenylphenyl)phenyl]dibenzofuran-4-amine

N-[(3Z)-4-(2-methylphenyl)buta-1,3-dien-2-yl]-N-[4-(3-phenylphenyl)phenyl]dibenzofuran-4-amine (PubChem CID 138488760) has the molecular formula C41H31NO and a molecular weight of 553.71 g/mol. Its IUPAC name is N-[(3Z)-4-(2-methylphenyl)buta-1,3-dien-2-yl]-N-[4-(3-phenylphenyl)phenyl]dibenzofuran-4-amine.

Molecular Properties

• Compound Name: N-[(3Z)-4-(2-methylphenyl)buta-1,3-dien-2-yl]-N-[4-(3-phenylphenyl)phenyl]dibenzofuran-4-amine
• PubChem CID: 138488760
• Molecular Formula: C41H31NO
• Molecular Weight: 553.71 g/mol
• Exact Mass: 553.24
• IUPAC Name: N-[(3Z)-4-(2-methylphenyl)buta-1,3-dien-2-yl]-N-[4-(3-phenylphenyl)phenyl]dibenzofuran-4-amine
• SMILES: C=C(/C=C\c1ccccc1C)N(c1ccc(-c2cccc(-c3ccccc3)c2)cc1)c1cccc2c1oc1ccccc12
• InChI: InChI=1S/C41H31NO/c1-29-12-6-7-13-31(29)23-22-30(2)42(39-20-11-19-38-37-18-8-9-21-40(37)43-41(38)39)36-26-24-33(25-27-36)35-17-10-16-34(28-35)32-14-4-3-5-15-32/h3-28H,2H2,1H3/b23-22-
• InChIKey: NFQYHULIIPYWBO-FCQUAONHSA-N
• XLogP: 11.59
• TPSA: 16.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.71
LogP ≤ 5	11.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3Z)-4-(2-methylphenyl)buta-1,3-dien-2-yl]-N-[4-(3-phenylphenyl)phenyl]dibenzofuran-4-amine?

The IUPAC name of N-[(3Z)-4-(2-methylphenyl)buta-1,3-dien-2-yl]-N-[4-(3-phenylphenyl)phenyl]dibenzofuran-4-amine (CID 138488760) is N-[(3Z)-4-(2-methylphenyl)buta-1,3-dien-2-yl]-N-[4-(3-phenylphenyl)phenyl]dibenzofuran-4-amine.

What is the SMILES notation for N-[(3Z)-4-(2-methylphenyl)buta-1,3-dien-2-yl]-N-[4-(3-phenylphenyl)phenyl]dibenzofuran-4-amine?

The canonical SMILES for N-[(3Z)-4-(2-methylphenyl)buta-1,3-dien-2-yl]-N-[4-(3-phenylphenyl)phenyl]dibenzofuran-4-amine is C=C(/C=C\c1ccccc1C)N(c1ccc(-c2cccc(-c3ccccc3)c2)cc1)c1cccc2c1oc1ccccc12.

What is the InChIKey of N-[(3Z)-4-(2-methylphenyl)buta-1,3-dien-2-yl]-N-[4-(3-phenylphenyl)phenyl]dibenzofuran-4-amine?

The InChIKey is NFQYHULIIPYWBO-FCQUAONHSA-N. The full InChI is InChI=1S/C41H31NO/c1-29-12-6-7-13-31(29)23-22-30(2)42(39-20-11-19-38-37-18-8-9-21-40(37)43-41(38)39)36-26-24-33(25-27-36)35-17-10-16-34(28-35)32-14-4-3-5-15-32/h3-28H,2H2,1H3/b23-22-.

What are the key properties of N-[(3Z)-4-(2-methylphenyl)buta-1,3-dien-2-yl]-N-[4-(3-phenylphenyl)phenyl]dibenzofuran-4-amine?

N-[(3Z)-4-(2-methylphenyl)buta-1,3-dien-2-yl]-N-[4-(3-phenylphenyl)phenyl]dibenzofuran-4-amine has a molecular weight of 553.71 g/mol, XLogP of 11.59, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3Z)-4-(2-methylphenyl)buta-1,3-dien-2-yl]-N-[4-(3-phenylphenyl)phenyl]dibenzofuran-4-amine is sourced from PubChem (CID 138488760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).