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

C31H48F2 — CID 139865164

About 7,8-difluoro-2-hexyl-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-hexyl-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene (PubChem CID 139865164) has the molecular formula C31H48F2 and a molecular weight of 458.72 g/mol. Its IUPAC name is 7,8-difluoro-2-hexyl-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-hexyl-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene
• PubChem CID: 139865164
• Molecular Formula: C31H48F2
• Molecular Weight: 458.72 g/mol
• Exact Mass: 458.37
• IUPAC Name: 7,8-difluoro-2-hexyl-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene
• SMILES: CCCCCCC1CCc2cc(C3CCC4CC(CCCCC)CCC4C3)c(F)c(F)c2C1
• InChI: InChI=1S/C31H48F2/c1-3-5-7-9-11-23-13-15-27-21-29(31(33)30(32)28(27)19-23)26-17-16-24-18-22(10-8-6-4-2)12-14-25(24)20-26/h21-26H,3-20H2,1-2H3
• InChIKey: YXLDBSSBTHTQRZ-UHFFFAOYSA-N
• XLogP: 9.92
• TPSA: 0.00 Ų
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.72
LogP ≤ 5	9.92
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-hexyl-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-hexyl-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene (CID 139865164) is 7,8-difluoro-2-hexyl-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-hexyl-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-hexyl-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene is CCCCCCC1CCc2cc(C3CCC4CC(CCCCC)CCC4C3)c(F)c(F)c2C1.

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

The InChIKey is YXLDBSSBTHTQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48F2/c1-3-5-7-9-11-23-13-15-27-21-29(31(33)30(32)28(27)19-23)26-17-16-24-18-22(10-8-6-4-2)12-14-25(24)20-26/h21-26H,3-20H2,1-2H3.

What are the key properties of 7,8-difluoro-2-hexyl-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-hexyl-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 458.72 g/mol, XLogP of 9.92, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 7,8-difluoro-2-hexyl-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 139865164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).