3-[(Z)-3,4-difluoro-2,5-dimethylidenehept-3-enyl]-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene

C28H36F2 — CID 142613745

About 3-[(Z)-3,4-difluoro-2,5-dimethylidenehept-3-enyl]-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene

3-[(Z)-3,4-difluoro-2,5-dimethylidenehept-3-enyl]-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene (PubChem CID 142613745) has the molecular formula C28H36F2 and a molecular weight of 410.59 g/mol. Its IUPAC name is 3-[(Z)-3,4-difluoro-2,5-dimethylidenehept-3-enyl]-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene.

Molecular Properties

• Compound Name: 3-[(Z)-3,4-difluoro-2,5-dimethylidenehept-3-enyl]-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
• PubChem CID: 142613745
• Molecular Formula: C28H36F2
• Molecular Weight: 410.59 g/mol
• Exact Mass: 410.28
• IUPAC Name: 3-[(Z)-3,4-difluoro-2,5-dimethylidenehept-3-enyl]-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
• SMILES: C=C(CC)/C(F)=C(/F)C(=C)Cc1ccc2c(c1)CCC1C2CCC2(C)C(C)CCC12
• InChI: InChI=1S/C28H36F2/c1-6-17(2)26(29)27(30)18(3)15-20-8-10-22-21(16-20)9-11-24-23(22)13-14-28(5)19(4)7-12-25(24)28/h8,10,16,19,23-25H,2-3,6-7,9,11-15H2,1,4-5H3/b27-26-
• InChIKey: YBXQAHCMXXNEKX-RQZHXJHFSA-N
• XLogP: 8.39
• TPSA: 0.00 Ų
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.59
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-3,4-difluoro-2,5-dimethylidenehept-3-enyl]-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?

The IUPAC name of 3-[(Z)-3,4-difluoro-2,5-dimethylidenehept-3-enyl]-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene (CID 142613745) is 3-[(Z)-3,4-difluoro-2,5-dimethylidenehept-3-enyl]-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene.

What is the SMILES notation for 3-[(Z)-3,4-difluoro-2,5-dimethylidenehept-3-enyl]-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?

The canonical SMILES for 3-[(Z)-3,4-difluoro-2,5-dimethylidenehept-3-enyl]-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene is C=C(CC)/C(F)=C(/F)C(=C)Cc1ccc2c(c1)CCC1C2CCC2(C)C(C)CCC12.

What is the InChIKey of 3-[(Z)-3,4-difluoro-2,5-dimethylidenehept-3-enyl]-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?

The InChIKey is YBXQAHCMXXNEKX-RQZHXJHFSA-N. The full InChI is InChI=1S/C28H36F2/c1-6-17(2)26(29)27(30)18(3)15-20-8-10-22-21(16-20)9-11-24-23(22)13-14-28(5)19(4)7-12-25(24)28/h8,10,16,19,23-25H,2-3,6-7,9,11-15H2,1,4-5H3/b27-26-.

What are the key properties of 3-[(Z)-3,4-difluoro-2,5-dimethylidenehept-3-enyl]-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?

3-[(Z)-3,4-difluoro-2,5-dimethylidenehept-3-enyl]-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene has a molecular weight of 410.59 g/mol, XLogP of 8.39, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(Z)-3,4-difluoro-2,5-dimethylidenehept-3-enyl]-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 142613745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).