8-fluoro-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

C29H42F2 — CID 139865227

IUPAC8-fluoro-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
SMILESCCCCCCCC1CCc2cc(C3CCC4CC(/C=C/F)CCC4C3)cc(F)c2C1
InChIInChI=1S/C29H42F2/c1-2-3-4-5-6-7-21-9-11-26-19-27(20-29(31)28(26)17-21)25-13-12-23-16-22(14-15-30)8-10-24(23)18-25/h14-15,19-25H,2-13,16-18H2,1H3/b15-14+
InChIKeyKYUZVJMLXFYZDM-CCEZHUSRSA-N
MW428.65 g/mol
LogP9.07
Rot. Bonds8

About 8-fluoro-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

8-fluoro-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 139865227) has the molecular formula C29H42F2 and a molecular weight of 428.65 g/mol. Its IUPAC name is 8-fluoro-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 Name8-fluoro-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 CID139865227
Molecular FormulaC29H42F2
Molecular Weight428.65 g/mol
Exact Mass428.33
IUPAC Name8-fluoro-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
SMILESCCCCCCCC1CCc2cc(C3CCC4CC(/C=C/F)CCC4C3)cc(F)c2C1
InChIInChI=1S/C29H42F2/c1-2-3-4-5-6-7-21-9-11-26-19-27(20-29(31)28(26)17-21)25-13-12-23-16-22(14-15-30)8-10-24(23)18-25/h14-15,19-25H,2-13,16-18H2,1H3/b15-14+
InChIKeyKYUZVJMLXFYZDM-CCEZHUSRSA-N
XLogP9.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.65
LogP ≤ 59.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 8-fluoro-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 with MolForge

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Related Compounds

8-fluoro-2-heptyl-6-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene
CID 139864728
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
2-ethyl-8-fluoro-6-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene
CID 139866030
2-butyl-8-fluoro-6-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene
CID 139864649
6-(6-butoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-8-fluoro-2-heptyl-1,2,3,4-tetrahydronaphthalene
CID 139866064
7-fluoro-6-[6-[(E)-2-fluoroethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-pentyl-1,2,3,4-tetrahydronaphthalene
CID 139864727
5-fluoro-6-[6-[(E)-2-fluoroethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-pentyl-1,2,3,4-tetrahydronaphthalene
CID 139865107
7,8-difluoro-6-[6-[(E)-2-fluoroethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-propyl-1,2,3,4-tetrahydronaphthalene
CID 139865453
5-fluoro-2-hexyl-6-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,3,4-tetrahydronaphthalene
CID 139865603
8-fluoro-2-methyl-6-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene
CID 139865687
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
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

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-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 8-fluoro-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 139865227) is 8-fluoro-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 8-fluoro-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 8-fluoro-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)cc(F)c2C1.
What is the InChIKey of 8-fluoro-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 KYUZVJMLXFYZDM-CCEZHUSRSA-N. The full InChI is InChI=1S/C29H42F2/c1-2-3-4-5-6-7-21-9-11-26-19-27(20-29(31)28(26)17-21)25-13-12-23-16-22(14-15-30)8-10-24(23)18-25/h14-15,19-25H,2-13,16-18H2,1H3/b15-14+.
What are the key properties of 8-fluoro-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?
8-fluoro-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 428.65 g/mol, XLogP of 9.07, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-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 139865227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).