3-[4-[3,5-bis(trifluoromethyl)phenyl]-6-naphthalen-2-yl-2-pyridinyl]isoquinoline

C32H18F6N2 — CID 59863402

IUPAC3-[4-[3,5-bis(trifluoromethyl)phenyl]-6-naphthalen-2-yl-2-pyridinyl]isoquinoline
SMILESFC(F)(F)c1cc(-c2cc(-c3ccc4ccccc4c3)nc(-c3cc4ccccc4cn3)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C32H18F6N2/c33-31(34,35)26-12-24(13-27(17-26)32(36,37)38)25-15-28(22-10-9-19-5-1-2-6-20(19)11-22)40-30(16-25)29-14-21-7-3-4-8-23(21)18-39-29/h1-18H
InChIKeyKWFXVFUHTLNAOU-UHFFFAOYSA-N
MW544.50 g/mol
LogP9.82
Rot. Bonds3

About 3-[4-[3,5-bis(trifluoromethyl)phenyl]-6-naphthalen-2-yl-2-pyridinyl]isoquinoline

3-[4-[3,5-bis(trifluoromethyl)phenyl]-6-naphthalen-2-yl-2-pyridinyl]isoquinoline (PubChem CID 59863402) has the molecular formula C32H18F6N2 and a molecular weight of 544.50 g/mol. Its IUPAC name is 3-[4-[3,5-bis(trifluoromethyl)phenyl]-6-naphthalen-2-yl-2-pyridinyl]isoquinoline.

Molecular Properties

Compound Name3-[4-[3,5-bis(trifluoromethyl)phenyl]-6-naphthalen-2-yl-2-pyridinyl]isoquinoline
PubChem CID59863402
Molecular FormulaC32H18F6N2
Molecular Weight544.50 g/mol
Exact Mass544.14
IUPAC Name3-[4-[3,5-bis(trifluoromethyl)phenyl]-6-naphthalen-2-yl-2-pyridinyl]isoquinoline
SMILESFC(F)(F)c1cc(-c2cc(-c3ccc4ccccc4c3)nc(-c3cc4ccccc4cn3)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C32H18F6N2/c33-31(34,35)26-12-24(13-27(17-26)32(36,37)38)25-15-28(22-10-9-19-5-1-2-6-20(19)11-22)40-30(16-25)29-14-21-7-3-4-8-23(21)18-39-29/h1-18H
InChIKeyKWFXVFUHTLNAOU-UHFFFAOYSA-N
XLogP9.82
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.50
LogP ≤ 59.82
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-bis(trifluoromethyl)phenyl]-6-naphthalen-2-yl-2-pyridinyl]isoquinoline?
The IUPAC name of 3-[4-[3,5-bis(trifluoromethyl)phenyl]-6-naphthalen-2-yl-2-pyridinyl]isoquinoline (CID 59863402) is 3-[4-[3,5-bis(trifluoromethyl)phenyl]-6-naphthalen-2-yl-2-pyridinyl]isoquinoline.
What is the SMILES notation for 3-[4-[3,5-bis(trifluoromethyl)phenyl]-6-naphthalen-2-yl-2-pyridinyl]isoquinoline?
The canonical SMILES for 3-[4-[3,5-bis(trifluoromethyl)phenyl]-6-naphthalen-2-yl-2-pyridinyl]isoquinoline is FC(F)(F)c1cc(-c2cc(-c3ccc4ccccc4c3)nc(-c3cc4ccccc4cn3)c2)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[4-[3,5-bis(trifluoromethyl)phenyl]-6-naphthalen-2-yl-2-pyridinyl]isoquinoline?
The InChIKey is KWFXVFUHTLNAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H18F6N2/c33-31(34,35)26-12-24(13-27(17-26)32(36,37)38)25-15-28(22-10-9-19-5-1-2-6-20(19)11-22)40-30(16-25)29-14-21-7-3-4-8-23(21)18-39-29/h1-18H.
What are the key properties of 3-[4-[3,5-bis(trifluoromethyl)phenyl]-6-naphthalen-2-yl-2-pyridinyl]isoquinoline?
3-[4-[3,5-bis(trifluoromethyl)phenyl]-6-naphthalen-2-yl-2-pyridinyl]isoquinoline has a molecular weight of 544.50 g/mol, XLogP of 9.82, 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-bis(trifluoromethyl)phenyl]-6-naphthalen-2-yl-2-pyridinyl]isoquinoline is sourced from PubChem (CID 59863402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).