4-[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]-7-(fluoren-9-ylidenemethyl)-8-fluoro-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole

C47H38FN — CID 67950632

About 4-[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]-7-(fluoren-9-ylidenemethyl)-8-fluoro-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole

4-[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]-7-(fluoren-9-ylidenemethyl)-8-fluoro-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole (PubChem CID 67950632) has the molecular formula C47H38FN and a molecular weight of 635.83 g/mol. Its IUPAC name is 4-[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]-7-(fluoren-9-ylidenemethyl)-8-fluoro-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole.

Molecular Properties

• Compound Name: 4-[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]-7-(fluoren-9-ylidenemethyl)-8-fluoro-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole
• PubChem CID: 67950632
• Molecular Formula: C47H38FN
• Molecular Weight: 635.83 g/mol
• Exact Mass: 635.30
• IUPAC Name: 4-[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]-7-(fluoren-9-ylidenemethyl)-8-fluoro-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole
• SMILES: Cc1ccc(C(=Cc2ccc(N3c4ccc(C=C5c6ccccc6-c6ccccc65)c(F)c4C4CCCC43)cc2)c2ccc(C)cc2)cc1
• InChI: InChI=1S/C47H38FN/c1-30-14-20-33(21-15-30)42(34-22-16-31(2)17-23-34)28-32-18-25-36(26-19-32)49-44-13-7-12-41(44)46-45(49)27-24-35(47(46)48)29-43-39-10-5-3-8-37(39)38-9-4-6-11-40(38)43/h3-6,8-11,14-29,41,44H,7,12-13H2,1-2H3
• InChIKey: USBPENKGVYWJNK-UHFFFAOYSA-N
• XLogP: 12.39
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.83
LogP ≤ 5	12.39
H-Bond Donors ≤ 5	0
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 4-[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]-7-(fluoren-9-ylidenemethyl)-8-fluoro-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole?

The IUPAC name of 4-[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]-7-(fluoren-9-ylidenemethyl)-8-fluoro-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole (CID 67950632) is 4-[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]-7-(fluoren-9-ylidenemethyl)-8-fluoro-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole.

What is the SMILES notation for 4-[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]-7-(fluoren-9-ylidenemethyl)-8-fluoro-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole?

The canonical SMILES for 4-[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]-7-(fluoren-9-ylidenemethyl)-8-fluoro-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole is Cc1ccc(C(=Cc2ccc(N3c4ccc(C=C5c6ccccc6-c6ccccc65)c(F)c4C4CCCC43)cc2)c2ccc(C)cc2)cc1.

What is the InChIKey of 4-[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]-7-(fluoren-9-ylidenemethyl)-8-fluoro-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole?

The InChIKey is USBPENKGVYWJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H38FN/c1-30-14-20-33(21-15-30)42(34-22-16-31(2)17-23-34)28-32-18-25-36(26-19-32)49-44-13-7-12-41(44)46-45(49)27-24-35(47(46)48)29-43-39-10-5-3-8-37(39)38-9-4-6-11-40(38)43/h3-6,8-11,14-29,41,44H,7,12-13H2,1-2H3.

What are the key properties of 4-[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]-7-(fluoren-9-ylidenemethyl)-8-fluoro-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole?

4-[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]-7-(fluoren-9-ylidenemethyl)-8-fluoro-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole has a molecular weight of 635.83 g/mol, XLogP of 12.39, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]-7-(fluoren-9-ylidenemethyl)-8-fluoro-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole is sourced from PubChem (CID 67950632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).