3-[4-(3,5-ditert-butylphenyl)-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]isoquinoline

C35H33F3N2 — CID 59615521

IUPAC3-[4-(3,5-ditert-butylphenyl)-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]isoquinoline
SMILESCC(C)(C)c1cc(-c2cc(-c3cccc(C(F)(F)F)c3)nc(-c3cc4ccccc4cn3)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C35H33F3N2/c1-33(2,3)28-15-25(16-29(20-28)34(4,5)6)26-18-30(23-12-9-13-27(14-23)35(36,37)38)40-32(19-26)31-17-22-10-7-8-11-24(22)21-39-31/h7-21H,1-6H3
InChIKeyFPWRBSRWTDPCOM-UHFFFAOYSA-N
MW538.66 g/mol
LogP10.24
Rot. Bonds3

About 3-[4-(3,5-ditert-butylphenyl)-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]isoquinoline

3-[4-(3,5-ditert-butylphenyl)-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]isoquinoline (PubChem CID 59615521) has the molecular formula C35H33F3N2 and a molecular weight of 538.66 g/mol. Its IUPAC name is 3-[4-(3,5-ditert-butylphenyl)-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]isoquinoline.

Molecular Properties

Compound Name3-[4-(3,5-ditert-butylphenyl)-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]isoquinoline
PubChem CID59615521
Molecular FormulaC35H33F3N2
Molecular Weight538.66 g/mol
Exact Mass538.26
IUPAC Name3-[4-(3,5-ditert-butylphenyl)-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]isoquinoline
SMILESCC(C)(C)c1cc(-c2cc(-c3cccc(C(F)(F)F)c3)nc(-c3cc4ccccc4cn3)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C35H33F3N2/c1-33(2,3)28-15-25(16-29(20-28)34(4,5)6)26-18-30(23-12-9-13-27(14-23)35(36,37)38)40-32(19-26)31-17-22-10-7-8-11-24(22)21-39-31/h7-21H,1-6H3
InChIKeyFPWRBSRWTDPCOM-UHFFFAOYSA-N
XLogP10.24
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.66
LogP ≤ 510.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,5-ditert-butylphenyl)-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]isoquinoline?
The IUPAC name of 3-[4-(3,5-ditert-butylphenyl)-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]isoquinoline (CID 59615521) is 3-[4-(3,5-ditert-butylphenyl)-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]isoquinoline.
What is the SMILES notation for 3-[4-(3,5-ditert-butylphenyl)-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]isoquinoline?
The canonical SMILES for 3-[4-(3,5-ditert-butylphenyl)-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]isoquinoline is CC(C)(C)c1cc(-c2cc(-c3cccc(C(F)(F)F)c3)nc(-c3cc4ccccc4cn3)c2)cc(C(C)(C)C)c1.
What is the InChIKey of 3-[4-(3,5-ditert-butylphenyl)-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]isoquinoline?
The InChIKey is FPWRBSRWTDPCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33F3N2/c1-33(2,3)28-15-25(16-29(20-28)34(4,5)6)26-18-30(23-12-9-13-27(14-23)35(36,37)38)40-32(19-26)31-17-22-10-7-8-11-24(22)21-39-31/h7-21H,1-6H3.
What are the key properties of 3-[4-(3,5-ditert-butylphenyl)-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]isoquinoline?
3-[4-(3,5-ditert-butylphenyl)-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]isoquinoline has a molecular weight of 538.66 g/mol, XLogP of 10.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,5-ditert-butylphenyl)-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]isoquinoline is sourced from PubChem (CID 59615521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).