2-[4-[2-[3-fluoro-4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C34H41F — CID 139869493

About 2-[4-[2-[3-fluoro-4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

2-[4-[2-[3-fluoro-4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 139869493) has the molecular formula C34H41F and a molecular weight of 468.70 g/mol. Its IUPAC name is 2-[4-[2-[3-fluoro-4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

• Compound Name: 2-[4-[2-[3-fluoro-4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• PubChem CID: 139869493
• Molecular Formula: C34H41F
• Molecular Weight: 468.70 g/mol
• Exact Mass: 468.32
• IUPAC Name: 2-[4-[2-[3-fluoro-4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• SMILES: C/C=C/CCc1ccc(C#Cc2ccc(C3CCC4CC(CC/C=C/C)CCC4C3)cc2)cc1F
• InChI: InChI=1S/C34H41F/c1-3-5-7-9-27-16-20-33-25-32(22-21-31(33)23-27)29-17-13-26(14-18-29)11-12-28-15-19-30(34(35)24-28)10-8-6-4-2/h3-6,13-15,17-19,24,27,31-33H,7-10,16,20-23,25H2,1-2H3/b5-3+,6-4+
• InChIKey: BUCTZIDJLUBQMX-GGWOSOGESA-N
• XLogP: 9.39
• TPSA: 0.00 Ų
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.70
LogP ≤ 5	9.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[3-fluoro-4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The IUPAC name of 2-[4-[2-[3-fluoro-4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 139869493) is 2-[4-[2-[3-fluoro-4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

What is the SMILES notation for 2-[4-[2-[3-fluoro-4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The canonical SMILES for 2-[4-[2-[3-fluoro-4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is C/C=C/CCc1ccc(C#Cc2ccc(C3CCC4CC(CC/C=C/C)CCC4C3)cc2)cc1F.

What is the InChIKey of 2-[4-[2-[3-fluoro-4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The InChIKey is BUCTZIDJLUBQMX-GGWOSOGESA-N. The full InChI is InChI=1S/C34H41F/c1-3-5-7-9-27-16-20-33-25-32(22-21-31(33)23-27)29-17-13-26(14-18-29)11-12-28-15-19-30(34(35)24-28)10-8-6-4-2/h3-6,13-15,17-19,24,27,31-33H,7-10,16,20-23,25H2,1-2H3/b5-3+,6-4+.

What are the key properties of 2-[4-[2-[3-fluoro-4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

2-[4-[2-[3-fluoro-4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 468.70 g/mol, XLogP of 9.39, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[3-fluoro-4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 139869493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).