6-cyclopentyl-1-(5,5,6,6,7,7,8,8-octafluoronaphthalen-2-yl)isoquinoline

C24H17F8N — CID 165383651

IUPAC6-cyclopentyl-1-(5,5,6,6,7,7,8,8-octafluoronaphthalen-2-yl)isoquinoline
SMILESFC1(F)c2ccc(-c3nccc4cc(C5CCCC5)ccc34)cc2C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C24H17F8N/c25-21(26)18-8-6-16(12-19(18)22(27,28)24(31,32)23(21,29)30)20-17-7-5-14(13-3-1-2-4-13)11-15(17)9-10-33-20/h5-13H,1-4H2
InChIKeyNXMDJGGSMKFCKO-UHFFFAOYSA-N
MW471.39 g/mol
LogP8.03
Rot. Bonds2

About 6-cyclopentyl-1-(5,5,6,6,7,7,8,8-octafluoronaphthalen-2-yl)isoquinoline

6-cyclopentyl-1-(5,5,6,6,7,7,8,8-octafluoronaphthalen-2-yl)isoquinoline (PubChem CID 165383651) has the molecular formula C24H17F8N and a molecular weight of 471.39 g/mol. Its IUPAC name is 6-cyclopentyl-1-(5,5,6,6,7,7,8,8-octafluoronaphthalen-2-yl)isoquinoline.

Molecular Properties

Compound Name6-cyclopentyl-1-(5,5,6,6,7,7,8,8-octafluoronaphthalen-2-yl)isoquinoline
PubChem CID165383651
Molecular FormulaC24H17F8N
Molecular Weight471.39 g/mol
Exact Mass471.12
IUPAC Name6-cyclopentyl-1-(5,5,6,6,7,7,8,8-octafluoronaphthalen-2-yl)isoquinoline
SMILESFC1(F)c2ccc(-c3nccc4cc(C5CCCC5)ccc34)cc2C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C24H17F8N/c25-21(26)18-8-6-16(12-19(18)22(27,28)24(31,32)23(21,29)30)20-17-7-5-14(13-3-1-2-4-13)11-15(17)9-10-33-20/h5-13H,1-4H2
InChIKeyNXMDJGGSMKFCKO-UHFFFAOYSA-N
XLogP8.03
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.39
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-cyclopentyl-1-[4-(4,4-dimethylcyclohexyl)naphthalen-2-yl]isoquinoline
CID 156621924
[3-cyclohexyl-5-(6-cyclopentylisoquinolin-1-yl)phenyl]methanamine
CID 175320635
7-(4-cyclohexylphenyl)-1-phenylisoquinoline
CID 156674472
6-cyclopentyl-1-(5-methyl-1-benzofuran-7-yl)isoquinoline
CID 167258283
6-cyclohexyl-1-(5-methyl-1-benzofuran-7-yl)isoquinoline
CID 167258297
2,6-dicyclopentylnaphthalene
CID 91354429
1-(5-cyclopentyl-1-benzofuran-7-yl)-6-methylisoquinoline
CID 167259555
6-cyclopentyl-1-[2-(2-methylpropyl)dibenzofuran-4-yl]isoquinoline
CID 166913046
6-(4,4-difluorocyclohexyl)-1-(4-fluoro-2,5-dimethyl-1-benzofuran-7-yl)isoquinoline
CID 167258509
1-(9,9,10,10-tetramethyl-6,7-diphenylanthracen-2-yl)-6,7,8,9-tetrahydrobenzo[g]isoquinoline
CID 58983418
6-cyclopentyl-3-deuterio-1-(3-methyl-5-propan-2-ylphenyl)isoquinoline
CID 155639325
2-(4-tert-butylphenyl)-4-cyclopentylpyridine
CID 140722906

Frequently Asked Questions

What is the IUPAC name of 6-cyclopentyl-1-(5,5,6,6,7,7,8,8-octafluoronaphthalen-2-yl)isoquinoline?
The IUPAC name of 6-cyclopentyl-1-(5,5,6,6,7,7,8,8-octafluoronaphthalen-2-yl)isoquinoline (CID 165383651) is 6-cyclopentyl-1-(5,5,6,6,7,7,8,8-octafluoronaphthalen-2-yl)isoquinoline.
What is the SMILES notation for 6-cyclopentyl-1-(5,5,6,6,7,7,8,8-octafluoronaphthalen-2-yl)isoquinoline?
The canonical SMILES for 6-cyclopentyl-1-(5,5,6,6,7,7,8,8-octafluoronaphthalen-2-yl)isoquinoline is FC1(F)c2ccc(-c3nccc4cc(C5CCCC5)ccc34)cc2C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 6-cyclopentyl-1-(5,5,6,6,7,7,8,8-octafluoronaphthalen-2-yl)isoquinoline?
The InChIKey is NXMDJGGSMKFCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F8N/c25-21(26)18-8-6-16(12-19(18)22(27,28)24(31,32)23(21,29)30)20-17-7-5-14(13-3-1-2-4-13)11-15(17)9-10-33-20/h5-13H,1-4H2.
What are the key properties of 6-cyclopentyl-1-(5,5,6,6,7,7,8,8-octafluoronaphthalen-2-yl)isoquinoline?
6-cyclopentyl-1-(5,5,6,6,7,7,8,8-octafluoronaphthalen-2-yl)isoquinoline has a molecular weight of 471.39 g/mol, XLogP of 8.03, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopentyl-1-(5,5,6,6,7,7,8,8-octafluoronaphthalen-2-yl)isoquinoline is sourced from PubChem (CID 165383651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).