1-[3-[3,5-bis[4-(trifluoromethyl)phenyl]phenyl]phenyl]isoquinoline

C35H21F6N — CID 59512845

IUPAC1-[3-[3,5-bis[4-(trifluoromethyl)phenyl]phenyl]phenyl]isoquinoline
SMILESFC(F)(F)c1ccc(-c2cc(-c3ccc(C(F)(F)F)cc3)cc(-c3cccc(-c4nccc5ccccc45)c3)c2)cc1
InChIInChI=1S/C35H21F6N/c36-34(37,38)30-12-8-22(9-13-30)27-19-28(23-10-14-31(15-11-23)35(39,40)41)21-29(20-27)25-5-3-6-26(18-25)33-32-7-2-1-4-24(32)16-17-42-33/h1-21H
InChIKeySCWXTDLRYHZNLR-UHFFFAOYSA-N
MW569.55 g/mol
LogP10.94
Rot. Bonds4

About 1-[3-[3,5-bis[4-(trifluoromethyl)phenyl]phenyl]phenyl]isoquinoline

1-[3-[3,5-bis[4-(trifluoromethyl)phenyl]phenyl]phenyl]isoquinoline (PubChem CID 59512845) has the molecular formula C35H21F6N and a molecular weight of 569.55 g/mol. Its IUPAC name is 1-[3-[3,5-bis[4-(trifluoromethyl)phenyl]phenyl]phenyl]isoquinoline.

Molecular Properties

Compound Name1-[3-[3,5-bis[4-(trifluoromethyl)phenyl]phenyl]phenyl]isoquinoline
PubChem CID59512845
Molecular FormulaC35H21F6N
Molecular Weight569.55 g/mol
Exact Mass569.16
IUPAC Name1-[3-[3,5-bis[4-(trifluoromethyl)phenyl]phenyl]phenyl]isoquinoline
SMILESFC(F)(F)c1ccc(-c2cc(-c3ccc(C(F)(F)F)cc3)cc(-c3cccc(-c4nccc5ccccc45)c3)c2)cc1
InChIInChI=1S/C35H21F6N/c36-34(37,38)30-12-8-22(9-13-30)27-19-28(23-10-14-31(15-11-23)35(39,40)41)21-29(20-27)25-5-3-6-26(18-25)33-32-7-2-1-4-24(32)16-17-42-33/h1-21H
InChIKeySCWXTDLRYHZNLR-UHFFFAOYSA-N
XLogP10.94
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.55
LogP ≤ 510.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3,5-bis[4-(trifluoromethyl)phenyl]phenyl]phenyl]isoquinoline?
The IUPAC name of 1-[3-[3,5-bis[4-(trifluoromethyl)phenyl]phenyl]phenyl]isoquinoline (CID 59512845) is 1-[3-[3,5-bis[4-(trifluoromethyl)phenyl]phenyl]phenyl]isoquinoline.
What is the SMILES notation for 1-[3-[3,5-bis[4-(trifluoromethyl)phenyl]phenyl]phenyl]isoquinoline?
The canonical SMILES for 1-[3-[3,5-bis[4-(trifluoromethyl)phenyl]phenyl]phenyl]isoquinoline is FC(F)(F)c1ccc(-c2cc(-c3ccc(C(F)(F)F)cc3)cc(-c3cccc(-c4nccc5ccccc45)c3)c2)cc1.
What is the InChIKey of 1-[3-[3,5-bis[4-(trifluoromethyl)phenyl]phenyl]phenyl]isoquinoline?
The InChIKey is SCWXTDLRYHZNLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H21F6N/c36-34(37,38)30-12-8-22(9-13-30)27-19-28(23-10-14-31(15-11-23)35(39,40)41)21-29(20-27)25-5-3-6-26(18-25)33-32-7-2-1-4-24(32)16-17-42-33/h1-21H.
What are the key properties of 1-[3-[3,5-bis[4-(trifluoromethyl)phenyl]phenyl]phenyl]isoquinoline?
1-[3-[3,5-bis[4-(trifluoromethyl)phenyl]phenyl]phenyl]isoquinoline has a molecular weight of 569.55 g/mol, XLogP of 10.94, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3,5-bis[4-(trifluoromethyl)phenyl]phenyl]phenyl]isoquinoline is sourced from PubChem (CID 59512845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).