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

C29H45F — CID 139865631

IUPAC5-fluoro-2-hexyl-6-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene
SMILESCCCCCCC1CCc2c(ccc(C3CCC4CC(CCC)CCC4C3)c2F)C1
InChIInChI=1S/C29H45F/c1-3-5-6-7-9-22-11-16-27-25(19-22)15-17-28(29(27)30)26-14-13-23-18-21(8-4-2)10-12-24(23)20-26/h15,17,21-24,26H,3-14,16,18-20H2,1-2H3
InChIKeyJLJUBJBYSTZMFJ-UHFFFAOYSA-N
MW412.68 g/mol
LogP9.00
Rot. Bonds8

About 5-fluoro-2-hexyl-6-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene

5-fluoro-2-hexyl-6-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene (PubChem CID 139865631) has the molecular formula C29H45F and a molecular weight of 412.68 g/mol. Its IUPAC name is 5-fluoro-2-hexyl-6-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name5-fluoro-2-hexyl-6-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene
PubChem CID139865631
Molecular FormulaC29H45F
Molecular Weight412.68 g/mol
Exact Mass412.35
IUPAC Name5-fluoro-2-hexyl-6-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene
SMILESCCCCCCC1CCc2c(ccc(C3CCC4CC(CCC)CCC4C3)c2F)C1
InChIInChI=1S/C29H45F/c1-3-5-6-7-9-22-11-16-27-25(19-22)15-17-28(29(27)30)26-14-13-23-18-21(8-4-2)10-12-24(23)20-26/h15,17,21-24,26H,3-14,16,18-20H2,1-2H3
InChIKeyJLJUBJBYSTZMFJ-UHFFFAOYSA-N
XLogP9.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.68
LogP ≤ 59.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 5-fluoro-2-hexyl-6-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene with MolForge

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Related Compounds

5-fluoro-6-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-pentyl-1,2,3,4-tetrahydronaphthalene
CID 139865954
5-fluoro-2-hexyl-6-(6-prop-2-enoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene
CID 139866016
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
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
6-(6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-5-fluoro-2-propyl-1,2,3,4-tetrahydronaphthalene
CID 139865268
5,7-difluoro-2-pentyl-6-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene
CID 139865877
7,8-difluoro-6-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-propyl-1,2,3,4-tetrahydronaphthalene
CID 139864729
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
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-fluoro-2-pentyl-6-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene
CID 139865061
7-fluoro-6-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-pentyl-1,2,3,4-tetrahydronaphthalene
CID 139864767
2-butyl-7,8-difluoro-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene
CID 139864732

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-hexyl-6-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 5-fluoro-2-hexyl-6-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene (CID 139865631) is 5-fluoro-2-hexyl-6-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 5-fluoro-2-hexyl-6-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 5-fluoro-2-hexyl-6-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene is CCCCCCC1CCc2c(ccc(C3CCC4CC(CCC)CCC4C3)c2F)C1.
What is the InChIKey of 5-fluoro-2-hexyl-6-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene?
The InChIKey is JLJUBJBYSTZMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45F/c1-3-5-6-7-9-22-11-16-27-25(19-22)15-17-28(29(27)30)26-14-13-23-18-21(8-4-2)10-12-24(23)20-26/h15,17,21-24,26H,3-14,16,18-20H2,1-2H3.
What are the key properties of 5-fluoro-2-hexyl-6-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene?
5-fluoro-2-hexyl-6-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene has a molecular weight of 412.68 g/mol, XLogP of 9.00, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-hexyl-6-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 139865631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).