3,4-diphenyl-6-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]isoquinoline

C29H17F6N — CID 138974613

IUPAC3,4-diphenyl-6-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]isoquinoline
SMILESFC(F)(F)c1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)c3cc(C(F)(F)F)ccc23)cc1
InChIInChI=1S/C29H17F6N/c30-28(31,32)21-13-11-20(12-14-21)26-23-16-15-22(29(33,34)35)17-24(23)25(18-7-3-1-4-8-18)27(36-26)19-9-5-2-6-10-19/h1-17H
InChIKeyDCVGDPJCMFCTHE-UHFFFAOYSA-N
MW493.45 g/mol
LogP9.27
Rot. Bonds3

About 3,4-diphenyl-6-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]isoquinoline

3,4-diphenyl-6-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]isoquinoline (PubChem CID 138974613) has the molecular formula C29H17F6N and a molecular weight of 493.45 g/mol. Its IUPAC name is 3,4-diphenyl-6-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]isoquinoline.

Molecular Properties

Compound Name3,4-diphenyl-6-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]isoquinoline
PubChem CID138974613
Molecular FormulaC29H17F6N
Molecular Weight493.45 g/mol
Exact Mass493.13
IUPAC Name3,4-diphenyl-6-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]isoquinoline
SMILESFC(F)(F)c1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)c3cc(C(F)(F)F)ccc23)cc1
InChIInChI=1S/C29H17F6N/c30-28(31,32)21-13-11-20(12-14-21)26-23-16-15-22(29(33,34)35)17-24(23)25(18-7-3-1-4-8-18)27(36-26)19-9-5-2-6-10-19/h1-17H
InChIKeyDCVGDPJCMFCTHE-UHFFFAOYSA-N
XLogP9.27
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.45
LogP ≤ 59.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[3,4-bis[4-(trifluoromethyl)phenyl]isoquinolin-1-yl]-3,4-bis[4-(trifluoromethyl)phenyl]isoquinoline
CID 169227849
2,3,6-triphenyl-4,5-bis[4-(trifluoromethyl)phenyl]pyridine
CID 102130644
2,9-diphenyl-10-[4-[10-[4-(trifluoromethyl)phenyl]anthracen-9-yl]phenyl]anthracene
CID 89025408
2,8-diphenyl-5,11-bis(4-phenylphenyl)-6,12-bis[4-(trifluoromethyl)phenyl]tetracene
CID 23542883
2,8-diphenyl-5,11-bis(4-phenylphenyl)-6,12-bis[4-(trifluoromethyl)phenyl]tetracene;2,8-diphenyl-5,6,11,12-tetrakis(4-phenylphenyl)tetracene
CID 161431983
9-[4-(trifluoromethyl)phenyl]acridine
CID 134960902
2,3-diphenyl-5-[4-(trifluoromethyl)phenyl]pyrazine
CID 59806456
3-(4-methoxyphenyl)-1-methyl-5-phenyl-4-[4-(trifluoromethyl)phenyl]pyrazole
CID 132940971
9-phenyl-7-(trifluoromethyl)-2,3-dihydro-1H-cyclopenta[b]quinoline
CID 135026640
3-phenyl-N-[4-(trifluoromethyl)phenyl]-1H-indazol-6-amine
CID 10215490
4-phenyl-6-(trifluoromethyl)quinolin-3-amine
CID 10469344
6,12-diphenyl-2,8-bis[3-(trifluoromethyl)phenyl]-5,11-bis[4-[3-(trifluoromethyl)phenyl]phenyl]tetracene;fluoromethane;molecular fluorine;2,6,8,12-tetraphenyl-5,11-bis(4-phenylphenyl)tetracene
CID 160705810

Frequently Asked Questions

What is the IUPAC name of 3,4-diphenyl-6-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]isoquinoline?
The IUPAC name of 3,4-diphenyl-6-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]isoquinoline (CID 138974613) is 3,4-diphenyl-6-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]isoquinoline.
What is the SMILES notation for 3,4-diphenyl-6-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]isoquinoline?
The canonical SMILES for 3,4-diphenyl-6-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]isoquinoline is FC(F)(F)c1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)c3cc(C(F)(F)F)ccc23)cc1.
What is the InChIKey of 3,4-diphenyl-6-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]isoquinoline?
The InChIKey is DCVGDPJCMFCTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17F6N/c30-28(31,32)21-13-11-20(12-14-21)26-23-16-15-22(29(33,34)35)17-24(23)25(18-7-3-1-4-8-18)27(36-26)19-9-5-2-6-10-19/h1-17H.
What are the key properties of 3,4-diphenyl-6-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]isoquinoline?
3,4-diphenyl-6-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]isoquinoline has a molecular weight of 493.45 g/mol, XLogP of 9.27, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diphenyl-6-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]isoquinoline is sourced from PubChem (CID 138974613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).