7,8-difluoro-2-heptyl-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene

C32H50F2 — CID 139865484

About 7,8-difluoro-2-heptyl-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene

7,8-difluoro-2-heptyl-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene (PubChem CID 139865484) has the molecular formula C32H50F2 and a molecular weight of 472.75 g/mol. Its IUPAC name is 7,8-difluoro-2-heptyl-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

• Compound Name: 7,8-difluoro-2-heptyl-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene
• PubChem CID: 139865484
• Molecular Formula: C32H50F2
• Molecular Weight: 472.75 g/mol
• Exact Mass: 472.39
• IUPAC Name: 7,8-difluoro-2-heptyl-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene
• SMILES: CCCCCCCC1CCc2cc(C3CCC4CC(CCCCC)CCC4C3)c(F)c(F)c2C1
• InChI: InChI=1S/C32H50F2/c1-3-5-7-8-10-12-24-14-16-28-22-30(32(34)31(33)29(28)20-24)27-18-17-25-19-23(11-9-6-4-2)13-15-26(25)21-27/h22-27H,3-21H2,1-2H3
• InChIKey: FULCSSZABOOBQG-UHFFFAOYSA-N
• XLogP: 10.31
• TPSA: 0.00 Ų
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.75
LogP ≤ 5	10.31
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-2-heptyl-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene?

The IUPAC name of 7,8-difluoro-2-heptyl-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene (CID 139865484) is 7,8-difluoro-2-heptyl-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene.

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

The canonical SMILES for 7,8-difluoro-2-heptyl-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene is CCCCCCCC1CCc2cc(C3CCC4CC(CCCCC)CCC4C3)c(F)c(F)c2C1.

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

The InChIKey is FULCSSZABOOBQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H50F2/c1-3-5-7-8-10-12-24-14-16-28-22-30(32(34)31(33)29(28)20-24)27-18-17-25-19-23(11-9-6-4-2)13-15-26(25)21-27/h22-27H,3-21H2,1-2H3.

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

7,8-difluoro-2-heptyl-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene has a molecular weight of 472.75 g/mol, XLogP of 10.31, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 7,8-difluoro-2-heptyl-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 139865484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).