4-[1-[4-[1-[4-[1-(4-aminophenyl)prop-2-enyl]phenyl]-4-butylcyclohexyl]phenyl]prop-2-enyl]aniline

C40H46N2 — CID 70274530

About 4-[1-[4-[1-[4-[1-(4-aminophenyl)prop-2-enyl]phenyl]-4-butylcyclohexyl]phenyl]prop-2-enyl]aniline

4-[1-[4-[1-[4-[1-(4-aminophenyl)prop-2-enyl]phenyl]-4-butylcyclohexyl]phenyl]prop-2-enyl]aniline (PubChem CID 70274530) has the molecular formula C40H46N2 and a molecular weight of 554.82 g/mol. Its IUPAC name is 4-[1-[4-[1-[4-[1-(4-aminophenyl)prop-2-enyl]phenyl]-4-butylcyclohexyl]phenyl]prop-2-enyl]aniline.

Molecular Properties

• Compound Name: 4-[1-[4-[1-[4-[1-(4-aminophenyl)prop-2-enyl]phenyl]-4-butylcyclohexyl]phenyl]prop-2-enyl]aniline
• PubChem CID: 70274530
• Molecular Formula: C40H46N2
• Molecular Weight: 554.82 g/mol
• Exact Mass: 554.37
• IUPAC Name: 4-[1-[4-[1-[4-[1-(4-aminophenyl)prop-2-enyl]phenyl]-4-butylcyclohexyl]phenyl]prop-2-enyl]aniline
• SMILES: C=CC(c1ccc(N)cc1)c1ccc(C2(c3ccc(C(C=C)c4ccc(N)cc4)cc3)CCC(CCCC)CC2)cc1
• InChI: InChI=1S/C40H46N2/c1-4-7-8-29-25-27-40(28-26-29,34-17-9-30(10-18-34)38(5-2)32-13-21-36(41)22-14-32)35-19-11-31(12-20-35)39(6-3)33-15-23-37(42)24-16-33/h5-6,9-24,29,38-39H,2-4,7-8,25-28,41-42H2,1H3
• InChIKey: YOMIZUUBYFZWPZ-UHFFFAOYSA-N
• XLogP: 10.15
• TPSA: 52.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.82
LogP ≤ 5	10.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-[1-[4-[1-(4-aminophenyl)prop-2-enyl]phenyl]-4-butylcyclohexyl]phenyl]prop-2-enyl]aniline?

The IUPAC name of 4-[1-[4-[1-[4-[1-(4-aminophenyl)prop-2-enyl]phenyl]-4-butylcyclohexyl]phenyl]prop-2-enyl]aniline (CID 70274530) is 4-[1-[4-[1-[4-[1-(4-aminophenyl)prop-2-enyl]phenyl]-4-butylcyclohexyl]phenyl]prop-2-enyl]aniline.

What is the SMILES notation for 4-[1-[4-[1-[4-[1-(4-aminophenyl)prop-2-enyl]phenyl]-4-butylcyclohexyl]phenyl]prop-2-enyl]aniline?

The canonical SMILES for 4-[1-[4-[1-[4-[1-(4-aminophenyl)prop-2-enyl]phenyl]-4-butylcyclohexyl]phenyl]prop-2-enyl]aniline is C=CC(c1ccc(N)cc1)c1ccc(C2(c3ccc(C(C=C)c4ccc(N)cc4)cc3)CCC(CCCC)CC2)cc1.

What is the InChIKey of 4-[1-[4-[1-[4-[1-(4-aminophenyl)prop-2-enyl]phenyl]-4-butylcyclohexyl]phenyl]prop-2-enyl]aniline?

The InChIKey is YOMIZUUBYFZWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46N2/c1-4-7-8-29-25-27-40(28-26-29,34-17-9-30(10-18-34)38(5-2)32-13-21-36(41)22-14-32)35-19-11-31(12-20-35)39(6-3)33-15-23-37(42)24-16-33/h5-6,9-24,29,38-39H,2-4,7-8,25-28,41-42H2,1H3.

What are the key properties of 4-[1-[4-[1-[4-[1-(4-aminophenyl)prop-2-enyl]phenyl]-4-butylcyclohexyl]phenyl]prop-2-enyl]aniline?

4-[1-[4-[1-[4-[1-(4-aminophenyl)prop-2-enyl]phenyl]-4-butylcyclohexyl]phenyl]prop-2-enyl]aniline has a molecular weight of 554.82 g/mol, XLogP of 10.15, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[4-[1-[4-[1-(4-aminophenyl)prop-2-enyl]phenyl]-4-butylcyclohexyl]phenyl]prop-2-enyl]aniline is sourced from PubChem (CID 70274530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).