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

C46H24F12N2 — CID 169227849

IUPAC1-[3,4-bis[4-(trifluoromethyl)phenyl]isoquinolin-1-yl]-3,4-bis[4-(trifluoromethyl)phenyl]isoquinoline
SMILESFC(F)(F)c1ccc(-c2nc(-c3nc(-c4ccc(C(F)(F)F)cc4)c(-c4ccc(C(F)(F)F)cc4)c4ccccc34)c3ccccc3c2-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C46H24F12N2/c47-43(48,49)29-17-9-25(10-18-29)37-33-5-1-3-7-35(33)41(59-39(37)27-13-21-31(22-14-27)45(53,54)55)42-36-8-4-2-6-34(36)38(26-11-19-30(20-12-26)44(50,51)52)40(60-42)28-15-23-32(24-16-28)46(56,57)58/h1-24H
InChIKeyZZUCAXLEUOJNOH-UHFFFAOYSA-N
MW832.69 g/mol
LogP15.19
Rot. Bonds5

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

1-[3,4-bis[4-(trifluoromethyl)phenyl]isoquinolin-1-yl]-3,4-bis[4-(trifluoromethyl)phenyl]isoquinoline (PubChem CID 169227849) has the molecular formula C46H24F12N2 and a molecular weight of 832.69 g/mol. Its IUPAC name is 1-[3,4-bis[4-(trifluoromethyl)phenyl]isoquinolin-1-yl]-3,4-bis[4-(trifluoromethyl)phenyl]isoquinoline.

Molecular Properties

Compound Name1-[3,4-bis[4-(trifluoromethyl)phenyl]isoquinolin-1-yl]-3,4-bis[4-(trifluoromethyl)phenyl]isoquinoline
PubChem CID169227849
Molecular FormulaC46H24F12N2
Molecular Weight832.69 g/mol
Exact Mass832.17
IUPAC Name1-[3,4-bis[4-(trifluoromethyl)phenyl]isoquinolin-1-yl]-3,4-bis[4-(trifluoromethyl)phenyl]isoquinoline
SMILESFC(F)(F)c1ccc(-c2nc(-c3nc(-c4ccc(C(F)(F)F)cc4)c(-c4ccc(C(F)(F)F)cc4)c4ccccc34)c3ccccc3c2-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C46H24F12N2/c47-43(48,49)29-17-9-25(10-18-29)37-33-5-1-3-7-35(33)41(59-39(37)27-13-21-31(22-14-27)45(53,54)55)42-36-8-4-2-6-34(36)38(26-11-19-30(20-12-26)44(50,51)52)40(60-42)28-15-23-32(24-16-28)46(56,57)58/h1-24H
InChIKeyZZUCAXLEUOJNOH-UHFFFAOYSA-N
XLogP15.19
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.69
LogP ≤ 515.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3,4-diphenyl-6-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]isoquinoline
CID 138974613
2,3,6-triphenyl-4,5-bis[4-(trifluoromethyl)phenyl]pyridine
CID 102130644
9-[4-(trifluoromethyl)phenyl]acridine
CID 134960902
9-(4-methoxyphenyl)-10-[4-(trifluoromethyl)phenyl]anthracene
CID 122370617
15,20-bis[4-(trifluoromethyl)phenyl]heptacyclo[14.10.2.02,7.08,28.09,14.019,27.021,26]octacosa-1(27),2,4,6,8(28),9,11,13,15,17,19,21,23,25-tetradecaene
CID 122205192
5,10-bis[4-(trifluoromethyl)phenyl]benzo[g]isoquinoline
CID 59183616
2,9-diphenyl-10-[4-[10-[4-(trifluoromethyl)phenyl]anthracen-9-yl]phenyl]anthracene
CID 89025408
2-methyl-7-[10-[4-(trifluoromethyl)phenyl]anthracen-9-yl]pyrene
CID 167155102
9,20-bis[4-(trifluoromethyl)phenyl]octacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(27),2(28),3,5,7,9,11,13,15,17,19,21,23,25-tetradecaene
CID 46177256
3-[4-(trifluoromethyl)phenyl]quinoxalin-2-amine
CID 91442502
14,21-bis[4-(trifluoromethyl)phenyl]-6,8-dithiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,9,11,13,15,17,19-nonaen-7-one
CID 102097400
9,10-dinaphthalen-2-yl-2-[4-(trifluoromethyl)phenyl]anthracene
CID 153332778

Frequently Asked Questions

What is the IUPAC name of 1-[3,4-bis[4-(trifluoromethyl)phenyl]isoquinolin-1-yl]-3,4-bis[4-(trifluoromethyl)phenyl]isoquinoline?
The IUPAC name of 1-[3,4-bis[4-(trifluoromethyl)phenyl]isoquinolin-1-yl]-3,4-bis[4-(trifluoromethyl)phenyl]isoquinoline (CID 169227849) is 1-[3,4-bis[4-(trifluoromethyl)phenyl]isoquinolin-1-yl]-3,4-bis[4-(trifluoromethyl)phenyl]isoquinoline.
What is the SMILES notation for 1-[3,4-bis[4-(trifluoromethyl)phenyl]isoquinolin-1-yl]-3,4-bis[4-(trifluoromethyl)phenyl]isoquinoline?
The canonical SMILES for 1-[3,4-bis[4-(trifluoromethyl)phenyl]isoquinolin-1-yl]-3,4-bis[4-(trifluoromethyl)phenyl]isoquinoline is FC(F)(F)c1ccc(-c2nc(-c3nc(-c4ccc(C(F)(F)F)cc4)c(-c4ccc(C(F)(F)F)cc4)c4ccccc34)c3ccccc3c2-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 1-[3,4-bis[4-(trifluoromethyl)phenyl]isoquinolin-1-yl]-3,4-bis[4-(trifluoromethyl)phenyl]isoquinoline?
The InChIKey is ZZUCAXLEUOJNOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H24F12N2/c47-43(48,49)29-17-9-25(10-18-29)37-33-5-1-3-7-35(33)41(59-39(37)27-13-21-31(22-14-27)45(53,54)55)42-36-8-4-2-6-34(36)38(26-11-19-30(20-12-26)44(50,51)52)40(60-42)28-15-23-32(24-16-28)46(56,57)58/h1-24H.
What are the key properties of 1-[3,4-bis[4-(trifluoromethyl)phenyl]isoquinolin-1-yl]-3,4-bis[4-(trifluoromethyl)phenyl]isoquinoline?
1-[3,4-bis[4-(trifluoromethyl)phenyl]isoquinolin-1-yl]-3,4-bis[4-(trifluoromethyl)phenyl]isoquinoline has a molecular weight of 832.69 g/mol, XLogP of 15.19, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,4-bis[4-(trifluoromethyl)phenyl]isoquinolin-1-yl]-3,4-bis[4-(trifluoromethyl)phenyl]isoquinoline is sourced from PubChem (CID 169227849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).