(E)-3-[4-[(E)-3-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]prop-2-enyl]phenyl]but-2-en-1-imine

C38H33N — CID 174310102

About (E)-3-[4-[(E)-3-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]prop-2-enyl]phenyl]but-2-en-1-imine

(E)-3-[4-[(E)-3-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]prop-2-enyl]phenyl]but-2-en-1-imine (PubChem CID 174310102) has the molecular formula C38H33N and a molecular weight of 503.69 g/mol. Its IUPAC name is (E)-3-[4-[(E)-3-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]prop-2-enyl]phenyl]but-2-en-1-imine.

Molecular Properties

• Compound Name: (E)-3-[4-[(E)-3-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]prop-2-enyl]phenyl]but-2-en-1-imine
• PubChem CID: 174310102
• Molecular Formula: C38H33N
• Molecular Weight: 503.69 g/mol
• Exact Mass: 503.26
• IUPAC Name: (E)-3-[4-[(E)-3-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]prop-2-enyl]phenyl]but-2-en-1-imine
• SMILES: [H]/N=C/C=C(\C)c1ccc(C/C=C/c2cccc(-c3cccc4c3-c3cc5ccccc5cc3C4(C)C)c2)cc1
• InChI: InChI=1S/C38H33N/c1-26(21-22-39)29-19-17-27(18-20-29)9-6-10-28-11-7-14-32(23-28)33-15-8-16-35-37(33)34-24-30-12-4-5-13-31(30)25-36(34)38(35,2)3/h4-8,10-25,39H,9H2,1-3H3/b10-6+,26-21+,39-22+
• InChIKey: LIVXXFWHLPFDDX-BBNZKIMQSA-N
• XLogP: 10.12
• TPSA: 23.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.69
LogP ≤ 5	10.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(E)-3-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]prop-2-enyl]phenyl]but-2-en-1-imine?

The IUPAC name of (E)-3-[4-[(E)-3-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]prop-2-enyl]phenyl]but-2-en-1-imine (CID 174310102) is (E)-3-[4-[(E)-3-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]prop-2-enyl]phenyl]but-2-en-1-imine.

What is the SMILES notation for (E)-3-[4-[(E)-3-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]prop-2-enyl]phenyl]but-2-en-1-imine?

The canonical SMILES for (E)-3-[4-[(E)-3-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]prop-2-enyl]phenyl]but-2-en-1-imine is [H]/N=C/C=C(\C)c1ccc(C/C=C/c2cccc(-c3cccc4c3-c3cc5ccccc5cc3C4(C)C)c2)cc1.

What is the InChIKey of (E)-3-[4-[(E)-3-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]prop-2-enyl]phenyl]but-2-en-1-imine?

The InChIKey is LIVXXFWHLPFDDX-BBNZKIMQSA-N. The full InChI is InChI=1S/C38H33N/c1-26(21-22-39)29-19-17-27(18-20-29)9-6-10-28-11-7-14-32(23-28)33-15-8-16-35-37(33)34-24-30-12-4-5-13-31(30)25-36(34)38(35,2)3/h4-8,10-25,39H,9H2,1-3H3/b10-6+,26-21+,39-22+.

What are the key properties of (E)-3-[4-[(E)-3-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]prop-2-enyl]phenyl]but-2-en-1-imine?

(E)-3-[4-[(E)-3-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]prop-2-enyl]phenyl]but-2-en-1-imine has a molecular weight of 503.69 g/mol, XLogP of 10.12, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[(E)-3-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]prop-2-enyl]phenyl]but-2-en-1-imine is sourced from PubChem (CID 174310102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).