N-[1-[3-ethyl-4-(4-fluorophenyl)-5-phenyl-2-propan-2-ylcyclopenta-1,4-dien-1-yl]ethenyl]cyclohexa-1,5-dien-1-amine

C30H32FN — CID 143542277

About N-[1-[3-ethyl-4-(4-fluorophenyl)-5-phenyl-2-propan-2-ylcyclopenta-1,4-dien-1-yl]ethenyl]cyclohexa-1,5-dien-1-amine

N-[1-[3-ethyl-4-(4-fluorophenyl)-5-phenyl-2-propan-2-ylcyclopenta-1,4-dien-1-yl]ethenyl]cyclohexa-1,5-dien-1-amine (PubChem CID 143542277) has the molecular formula C30H32FN and a molecular weight of 425.59 g/mol. Its IUPAC name is N-[1-[3-ethyl-4-(4-fluorophenyl)-5-phenyl-2-propan-2-ylcyclopenta-1,4-dien-1-yl]ethenyl]cyclohexa-1,5-dien-1-amine.

Molecular Properties

• Compound Name: N-[1-[3-ethyl-4-(4-fluorophenyl)-5-phenyl-2-propan-2-ylcyclopenta-1,4-dien-1-yl]ethenyl]cyclohexa-1,5-dien-1-amine
• PubChem CID: 143542277
• Molecular Formula: C30H32FN
• Molecular Weight: 425.59 g/mol
• Exact Mass: 425.25
• IUPAC Name: N-[1-[3-ethyl-4-(4-fluorophenyl)-5-phenyl-2-propan-2-ylcyclopenta-1,4-dien-1-yl]ethenyl]cyclohexa-1,5-dien-1-amine
• SMILES: C=C(NC1=CCCC=C1)C1=C(C(C)C)C(CC)C(c2ccc(F)cc2)=C1c1ccccc1
• InChI: InChI=1S/C30H32FN/c1-5-26-27(20(2)3)28(21(4)32-25-14-10-7-11-15-25)30(22-12-8-6-9-13-22)29(26)23-16-18-24(31)19-17-23/h6,8-10,12-20,26,32H,4-5,7,11H2,1-3H3
• InChIKey: ITAXXPACUKGSAO-UHFFFAOYSA-N
• XLogP: 8.07
• TPSA: 12.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.59
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-ethyl-4-(4-fluorophenyl)-5-phenyl-2-propan-2-ylcyclopenta-1,4-dien-1-yl]ethenyl]cyclohexa-1,5-dien-1-amine?

The IUPAC name of N-[1-[3-ethyl-4-(4-fluorophenyl)-5-phenyl-2-propan-2-ylcyclopenta-1,4-dien-1-yl]ethenyl]cyclohexa-1,5-dien-1-amine (CID 143542277) is N-[1-[3-ethyl-4-(4-fluorophenyl)-5-phenyl-2-propan-2-ylcyclopenta-1,4-dien-1-yl]ethenyl]cyclohexa-1,5-dien-1-amine.

What is the SMILES notation for N-[1-[3-ethyl-4-(4-fluorophenyl)-5-phenyl-2-propan-2-ylcyclopenta-1,4-dien-1-yl]ethenyl]cyclohexa-1,5-dien-1-amine?

The canonical SMILES for N-[1-[3-ethyl-4-(4-fluorophenyl)-5-phenyl-2-propan-2-ylcyclopenta-1,4-dien-1-yl]ethenyl]cyclohexa-1,5-dien-1-amine is C=C(NC1=CCCC=C1)C1=C(C(C)C)C(CC)C(c2ccc(F)cc2)=C1c1ccccc1.

What is the InChIKey of N-[1-[3-ethyl-4-(4-fluorophenyl)-5-phenyl-2-propan-2-ylcyclopenta-1,4-dien-1-yl]ethenyl]cyclohexa-1,5-dien-1-amine?

The InChIKey is ITAXXPACUKGSAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN/c1-5-26-27(20(2)3)28(21(4)32-25-14-10-7-11-15-25)30(22-12-8-6-9-13-22)29(26)23-16-18-24(31)19-17-23/h6,8-10,12-20,26,32H,4-5,7,11H2,1-3H3.

What are the key properties of N-[1-[3-ethyl-4-(4-fluorophenyl)-5-phenyl-2-propan-2-ylcyclopenta-1,4-dien-1-yl]ethenyl]cyclohexa-1,5-dien-1-amine?

N-[1-[3-ethyl-4-(4-fluorophenyl)-5-phenyl-2-propan-2-ylcyclopenta-1,4-dien-1-yl]ethenyl]cyclohexa-1,5-dien-1-amine has a molecular weight of 425.59 g/mol, XLogP of 8.07, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-ethyl-4-(4-fluorophenyl)-5-phenyl-2-propan-2-ylcyclopenta-1,4-dien-1-yl]ethenyl]cyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 143542277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).