4-(1,1,2,2,3,3,4,4,5,5-decafluorospiro[5.5]undecan-9-yl)-2-(2,3,5-trimethylphenyl)quinoline

C29H25F10N — CID 130343571

IUPAC4-(1,1,2,2,3,3,4,4,5,5-decafluorospiro[5.5]undecan-9-yl)-2-(2,3,5-trimethylphenyl)quinoline
SMILESCc1cc(C)c(C)c(-c2cc(C3CCC4(CC3)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C4(F)F)c3ccccc3n2)c1
InChIInChI=1S/C29H25F10N/c1-15-12-16(2)17(3)20(13-15)23-14-21(19-6-4-5-7-22(19)40-23)18-8-10-24(11-9-18)25(30,31)27(34,35)29(38,39)28(36,37)26(24,32)33/h4-7,12-14,18H,8-11H2,1-3H3
InChIKeyIPVXADZOUSZXPA-UHFFFAOYSA-N
MW577.51 g/mol
LogP9.66
Rot. Bonds2

About 4-(1,1,2,2,3,3,4,4,5,5-decafluorospiro[5.5]undecan-9-yl)-2-(2,3,5-trimethylphenyl)quinoline

4-(1,1,2,2,3,3,4,4,5,5-decafluorospiro[5.5]undecan-9-yl)-2-(2,3,5-trimethylphenyl)quinoline (PubChem CID 130343571) has the molecular formula C29H25F10N and a molecular weight of 577.51 g/mol. Its IUPAC name is 4-(1,1,2,2,3,3,4,4,5,5-decafluorospiro[5.5]undecan-9-yl)-2-(2,3,5-trimethylphenyl)quinoline.

Molecular Properties

Compound Name4-(1,1,2,2,3,3,4,4,5,5-decafluorospiro[5.5]undecan-9-yl)-2-(2,3,5-trimethylphenyl)quinoline
PubChem CID130343571
Molecular FormulaC29H25F10N
Molecular Weight577.51 g/mol
Exact Mass577.18
IUPAC Name4-(1,1,2,2,3,3,4,4,5,5-decafluorospiro[5.5]undecan-9-yl)-2-(2,3,5-trimethylphenyl)quinoline
SMILESCc1cc(C)c(C)c(-c2cc(C3CCC4(CC3)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C4(F)F)c3ccccc3n2)c1
InChIInChI=1S/C29H25F10N/c1-15-12-16(2)17(3)20(13-15)23-14-21(19-6-4-5-7-22(19)40-23)18-8-10-24(11-9-18)25(30,31)27(34,35)29(38,39)28(36,37)26(24,32)33/h4-7,12-14,18H,8-11H2,1-3H3
InChIKeyIPVXADZOUSZXPA-UHFFFAOYSA-N
XLogP9.66
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.51
LogP ≤ 59.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1,1,2,2,3,3,4,4,5,5-decafluorospiro[5.5]undecan-9-yl)-2-(2,3,5-trimethylphenyl)quinoline?
The IUPAC name of 4-(1,1,2,2,3,3,4,4,5,5-decafluorospiro[5.5]undecan-9-yl)-2-(2,3,5-trimethylphenyl)quinoline (CID 130343571) is 4-(1,1,2,2,3,3,4,4,5,5-decafluorospiro[5.5]undecan-9-yl)-2-(2,3,5-trimethylphenyl)quinoline.
What is the SMILES notation for 4-(1,1,2,2,3,3,4,4,5,5-decafluorospiro[5.5]undecan-9-yl)-2-(2,3,5-trimethylphenyl)quinoline?
The canonical SMILES for 4-(1,1,2,2,3,3,4,4,5,5-decafluorospiro[5.5]undecan-9-yl)-2-(2,3,5-trimethylphenyl)quinoline is Cc1cc(C)c(C)c(-c2cc(C3CCC4(CC3)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C4(F)F)c3ccccc3n2)c1.
What is the InChIKey of 4-(1,1,2,2,3,3,4,4,5,5-decafluorospiro[5.5]undecan-9-yl)-2-(2,3,5-trimethylphenyl)quinoline?
The InChIKey is IPVXADZOUSZXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F10N/c1-15-12-16(2)17(3)20(13-15)23-14-21(19-6-4-5-7-22(19)40-23)18-8-10-24(11-9-18)25(30,31)27(34,35)29(38,39)28(36,37)26(24,32)33/h4-7,12-14,18H,8-11H2,1-3H3.
What are the key properties of 4-(1,1,2,2,3,3,4,4,5,5-decafluorospiro[5.5]undecan-9-yl)-2-(2,3,5-trimethylphenyl)quinoline?
4-(1,1,2,2,3,3,4,4,5,5-decafluorospiro[5.5]undecan-9-yl)-2-(2,3,5-trimethylphenyl)quinoline has a molecular weight of 577.51 g/mol, XLogP of 9.66, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1,2,2,3,3,4,4,5,5-decafluorospiro[5.5]undecan-9-yl)-2-(2,3,5-trimethylphenyl)quinoline is sourced from PubChem (CID 130343571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).