8-tert-butyl-10,10-dimethyl-11-phenyl-2-(trifluoromethyl)indeno[1,2-b]quinoline

C29H26F3N — CID 167435112

IUPAC8-tert-butyl-10,10-dimethyl-11-phenyl-2-(trifluoromethyl)indeno[1,2-b]quinoline
SMILESCC(C)(C)c1ccc2c(c1)C(C)(C)C1=C(c3ccccc3)c3cc(C(F)(F)F)ccc3C1=N2
InChIInChI=1S/C29H26F3N/c1-27(2,3)18-12-14-23-22(16-18)28(4,5)25-24(17-9-7-6-8-10-17)21-15-19(29(30,31)32)11-13-20(21)26(25)33-23/h6-16H,1-5H3
InChIKeyPXSYECLWAJVWDL-UHFFFAOYSA-N
MW445.53 g/mol
LogP8.23
Rot. Bonds1

About 8-tert-butyl-10,10-dimethyl-11-phenyl-2-(trifluoromethyl)indeno[1,2-b]quinoline

8-tert-butyl-10,10-dimethyl-11-phenyl-2-(trifluoromethyl)indeno[1,2-b]quinoline (PubChem CID 167435112) has the molecular formula C29H26F3N and a molecular weight of 445.53 g/mol. Its IUPAC name is 8-tert-butyl-10,10-dimethyl-11-phenyl-2-(trifluoromethyl)indeno[1,2-b]quinoline.

Molecular Properties

Compound Name8-tert-butyl-10,10-dimethyl-11-phenyl-2-(trifluoromethyl)indeno[1,2-b]quinoline
PubChem CID167435112
Molecular FormulaC29H26F3N
Molecular Weight445.53 g/mol
Exact Mass445.20
IUPAC Name8-tert-butyl-10,10-dimethyl-11-phenyl-2-(trifluoromethyl)indeno[1,2-b]quinoline
SMILESCC(C)(C)c1ccc2c(c1)C(C)(C)C1=C(c3ccccc3)c3cc(C(F)(F)F)ccc3C1=N2
InChIInChI=1S/C29H26F3N/c1-27(2,3)18-12-14-23-22(16-18)28(4,5)25-24(17-9-7-6-8-10-17)21-15-19(29(30,31)32)11-13-20(21)26(25)33-23/h6-16H,1-5H3
InChIKeyPXSYECLWAJVWDL-UHFFFAOYSA-N
XLogP8.23
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.53
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-10,10-dimethyl-11-phenyl-2-(trifluoromethyl)indeno[1,2-b]quinoline?
The IUPAC name of 8-tert-butyl-10,10-dimethyl-11-phenyl-2-(trifluoromethyl)indeno[1,2-b]quinoline (CID 167435112) is 8-tert-butyl-10,10-dimethyl-11-phenyl-2-(trifluoromethyl)indeno[1,2-b]quinoline.
What is the SMILES notation for 8-tert-butyl-10,10-dimethyl-11-phenyl-2-(trifluoromethyl)indeno[1,2-b]quinoline?
The canonical SMILES for 8-tert-butyl-10,10-dimethyl-11-phenyl-2-(trifluoromethyl)indeno[1,2-b]quinoline is CC(C)(C)c1ccc2c(c1)C(C)(C)C1=C(c3ccccc3)c3cc(C(F)(F)F)ccc3C1=N2.
What is the InChIKey of 8-tert-butyl-10,10-dimethyl-11-phenyl-2-(trifluoromethyl)indeno[1,2-b]quinoline?
The InChIKey is PXSYECLWAJVWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N/c1-27(2,3)18-12-14-23-22(16-18)28(4,5)25-24(17-9-7-6-8-10-17)21-15-19(29(30,31)32)11-13-20(21)26(25)33-23/h6-16H,1-5H3.
What are the key properties of 8-tert-butyl-10,10-dimethyl-11-phenyl-2-(trifluoromethyl)indeno[1,2-b]quinoline?
8-tert-butyl-10,10-dimethyl-11-phenyl-2-(trifluoromethyl)indeno[1,2-b]quinoline has a molecular weight of 445.53 g/mol, XLogP of 8.23, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-10,10-dimethyl-11-phenyl-2-(trifluoromethyl)indeno[1,2-b]quinoline is sourced from PubChem (CID 167435112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).