7,8-difluoro-6-[6-[(E)-2-fluoroethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-heptyl-1,2,3,4-tetrahydronaphthalene

C29H41F3 — CID 139865726

About 7,8-difluoro-6-[6-[(E)-2-fluoroethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-heptyl-1,2,3,4-tetrahydronaphthalene

7,8-difluoro-6-[6-[(E)-2-fluoroethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-heptyl-1,2,3,4-tetrahydronaphthalene (PubChem CID 139865726) has the molecular formula C29H41F3 and a molecular weight of 446.64 g/mol. Its IUPAC name is 7,8-difluoro-6-[6-[(E)-2-fluoroethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-heptyl-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

• Compound Name: 7,8-difluoro-6-[6-[(E)-2-fluoroethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-heptyl-1,2,3,4-tetrahydronaphthalene
• PubChem CID: 139865726
• Molecular Formula: C29H41F3
• Molecular Weight: 446.64 g/mol
• Exact Mass: 446.32
• IUPAC Name: 7,8-difluoro-6-[6-[(E)-2-fluoroethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-heptyl-1,2,3,4-tetrahydronaphthalene
• SMILES: CCCCCCCC1CCc2cc(C3CCC4CC(/C=C/F)CCC4C3)c(F)c(F)c2C1
• InChI: InChI=1S/C29H41F3/c1-2-3-4-5-6-7-20-9-11-25-19-27(29(32)28(31)26(25)17-20)24-13-12-22-16-21(14-15-30)8-10-23(22)18-24/h14-15,19-24H,2-13,16-18H2,1H3/b15-14+
• InChIKey: ULXMIRRGHLOCHX-CCEZHUSRSA-N
• XLogP: 9.21
• TPSA: 0.00 Ų
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.64
LogP ≤ 5	9.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7,8-difluoro-6-[6-[(E)-2-fluoroethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-heptyl-1,2,3,4-tetrahydronaphthalene?

The IUPAC name of 7,8-difluoro-6-[6-[(E)-2-fluoroethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-heptyl-1,2,3,4-tetrahydronaphthalene (CID 139865726) is 7,8-difluoro-6-[6-[(E)-2-fluoroethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-heptyl-1,2,3,4-tetrahydronaphthalene.

What is the SMILES notation for 7,8-difluoro-6-[6-[(E)-2-fluoroethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-heptyl-1,2,3,4-tetrahydronaphthalene?

The canonical SMILES for 7,8-difluoro-6-[6-[(E)-2-fluoroethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-heptyl-1,2,3,4-tetrahydronaphthalene is CCCCCCCC1CCc2cc(C3CCC4CC(/C=C/F)CCC4C3)c(F)c(F)c2C1.

What is the InChIKey of 7,8-difluoro-6-[6-[(E)-2-fluoroethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-heptyl-1,2,3,4-tetrahydronaphthalene?

The InChIKey is ULXMIRRGHLOCHX-CCEZHUSRSA-N. The full InChI is InChI=1S/C29H41F3/c1-2-3-4-5-6-7-20-9-11-25-19-27(29(32)28(31)26(25)17-20)24-13-12-22-16-21(14-15-30)8-10-23(22)18-24/h14-15,19-24H,2-13,16-18H2,1H3/b15-14+.

What are the key properties of 7,8-difluoro-6-[6-[(E)-2-fluoroethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-heptyl-1,2,3,4-tetrahydronaphthalene?

7,8-difluoro-6-[6-[(E)-2-fluoroethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-heptyl-1,2,3,4-tetrahydronaphthalene has a molecular weight of 446.64 g/mol, XLogP of 9.21, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 7,8-difluoro-6-[6-[(E)-2-fluoroethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-heptyl-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 139865726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).