1,3-bis(trifluoromethyl)cyclopenta-1,3-diene;3,5-bis(trifluoromethyl)pyrazol-1-ide;bis(copper(1+));1-(4-isoquinolin-1-ylphenyl)isoquinoline

C36H20Cu2F12N4 — CID 59012319

IUPAC1,3-bis(trifluoromethyl)cyclopenta-1,3-diene;3,5-bis(trifluoromethyl)pyrazol-1-ide;bis(copper(1+));1-(4-isoquinolin-1-ylphenyl)isoquinoline
SMILESFC(F)(F)c1c[cH-]c(C(F)(F)F)c1.FC(F)(F)c1cc(C(F)(F)F)[n-]n1.[Cu+].[Cu+].c1ccc2c(-c3ccc(-c4nccc5ccccc45)cc3)nccc2c1
InChIInChI=1S/C24H16N2.C7H3F6.C5HF6N2.2Cu/c1-3-7-21-17(5-1)13-15-25-23(21)19-9-11-20(12-10-19)24-22-8-4-2-6-18(22)14-16-26-24;8-6(9,10)4-1-2-5(3-4)7(11,12)13;6-4(7,8)2-1-3(13-12-2)5(9,10)11;;/h1-16H;1-3H;1H;;/q;2*-1;2*+1
InChIKeyZKEQASDZVFNWDL-UHFFFAOYSA-N
MW863.65 g/mol
LogP11.63
Rot. Bonds2

About 1,3-bis(trifluoromethyl)cyclopenta-1,3-diene;3,5-bis(trifluoromethyl)pyrazol-1-ide;bis(copper(1+));1-(4-isoquinolin-1-ylphenyl)isoquinoline

1,3-bis(trifluoromethyl)cyclopenta-1,3-diene;3,5-bis(trifluoromethyl)pyrazol-1-ide;bis(copper(1+));1-(4-isoquinolin-1-ylphenyl)isoquinoline (PubChem CID 59012319) has the molecular formula C36H20Cu2F12N4 and a molecular weight of 863.65 g/mol. Its IUPAC name is 1,3-bis(trifluoromethyl)cyclopenta-1,3-diene;3,5-bis(trifluoromethyl)pyrazol-1-ide;bis(copper(1+));1-(4-isoquinolin-1-ylphenyl)isoquinoline.

Molecular Properties

Compound Name1,3-bis(trifluoromethyl)cyclopenta-1,3-diene;3,5-bis(trifluoromethyl)pyrazol-1-ide;bis(copper(1+));1-(4-isoquinolin-1-ylphenyl)isoquinoline
PubChem CID59012319
Molecular FormulaC36H20Cu2F12N4
Molecular Weight863.65 g/mol
Exact Mass862.01
IUPAC Name1,3-bis(trifluoromethyl)cyclopenta-1,3-diene;3,5-bis(trifluoromethyl)pyrazol-1-ide;bis(copper(1+));1-(4-isoquinolin-1-ylphenyl)isoquinoline
SMILESFC(F)(F)c1c[cH-]c(C(F)(F)F)c1.FC(F)(F)c1cc(C(F)(F)F)[n-]n1.[Cu+].[Cu+].c1ccc2c(-c3ccc(-c4nccc5ccccc45)cc3)nccc2c1
InChIInChI=1S/C24H16N2.C7H3F6.C5HF6N2.2Cu/c1-3-7-21-17(5-1)13-15-25-23(21)19-9-11-20(12-10-19)24-22-8-4-2-6-18(22)14-16-26-24;8-6(9,10)4-1-2-5(3-4)7(11,12)13;6-4(7,8)2-1-3(13-12-2)5(9,10)11;;/h1-16H;1-3H;1H;;/q;2*-1;2*+1
InChIKeyZKEQASDZVFNWDL-UHFFFAOYSA-N
XLogP11.63
TPSA52.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.65
LogP ≤ 511.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

4-(1-Benzyl-3-pyridin-2-yl-1H-pyrazol-4-yl)-quinoline
CID 10361281
1-(4-Fluorophenyl)-4a-[(4-fluorophenyl)methyl]-6-(pyridin-4-ylmethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 11547261
1-(4-Fluorophenyl)-4a-[(4-fluorophenyl)methyl]-6-(pyridin-3-ylmethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 11597965
2-((4-(1-methyl-4-(pyridin-4-yl)-1H-pyrazol-3-yl)phenyl)ethynyl)quinoline
CID 71578082
8-(4-(1-methyl-1H-pyrazol-4-yl)phenyl)-2-(1-methyl-1H-pyrazol-5-yl)-1,6-naphthyridine
CID 118660621
9-Phenyl-8-aza-7-azoniatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2,4,6,8,11,13,15,17-nonaene
CID 44269957
4-(1-Phenylpyrazol-4-yl)-7-(trifluoromethyl)quinoline
CID 70694003
4-(1-Ethyl-5-pyridazin-3-ylpyrazol-3-yl)isoquinoline
CID 137637650
N-(3,4-difluorophenyl)-7-(1-piperidin-4-ylpyrazol-4-yl)quinolin-4-amine
CID 137641084
8-(1-Ethyl-5-pyridazin-3-ylpyrazol-3-yl)isoquinoline
CID 137647007
1-(1-Ethyl-5-pyridazin-3-ylpyrazol-3-yl)isoquinoline
CID 137656030
N-[2-(2,5-difluorophenyl)-4-pyridinyl]-7-(1-methylpyrazol-4-yl)quinolin-4-amine
CID 164610592

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(trifluoromethyl)cyclopenta-1,3-diene;3,5-bis(trifluoromethyl)pyrazol-1-ide;bis(copper(1+));1-(4-isoquinolin-1-ylphenyl)isoquinoline?
The IUPAC name of 1,3-bis(trifluoromethyl)cyclopenta-1,3-diene;3,5-bis(trifluoromethyl)pyrazol-1-ide;bis(copper(1+));1-(4-isoquinolin-1-ylphenyl)isoquinoline (CID 59012319) is 1,3-bis(trifluoromethyl)cyclopenta-1,3-diene;3,5-bis(trifluoromethyl)pyrazol-1-ide;bis(copper(1+));1-(4-isoquinolin-1-ylphenyl)isoquinoline.
What is the SMILES notation for 1,3-bis(trifluoromethyl)cyclopenta-1,3-diene;3,5-bis(trifluoromethyl)pyrazol-1-ide;bis(copper(1+));1-(4-isoquinolin-1-ylphenyl)isoquinoline?
The canonical SMILES for 1,3-bis(trifluoromethyl)cyclopenta-1,3-diene;3,5-bis(trifluoromethyl)pyrazol-1-ide;bis(copper(1+));1-(4-isoquinolin-1-ylphenyl)isoquinoline is FC(F)(F)c1c[cH-]c(C(F)(F)F)c1.FC(F)(F)c1cc(C(F)(F)F)[n-]n1.[Cu+].[Cu+].c1ccc2c(-c3ccc(-c4nccc5ccccc45)cc3)nccc2c1.
What is the InChIKey of 1,3-bis(trifluoromethyl)cyclopenta-1,3-diene;3,5-bis(trifluoromethyl)pyrazol-1-ide;bis(copper(1+));1-(4-isoquinolin-1-ylphenyl)isoquinoline?
The InChIKey is ZKEQASDZVFNWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N2.C7H3F6.C5HF6N2.2Cu/c1-3-7-21-17(5-1)13-15-25-23(21)19-9-11-20(12-10-19)24-22-8-4-2-6-18(22)14-16-26-24;8-6(9,10)4-1-2-5(3-4)7(11,12)13;6-4(7,8)2-1-3(13-12-2)5(9,10)11;;/h1-16H;1-3H;1H;;/q;2*-1;2*+1.
What are the key properties of 1,3-bis(trifluoromethyl)cyclopenta-1,3-diene;3,5-bis(trifluoromethyl)pyrazol-1-ide;bis(copper(1+));1-(4-isoquinolin-1-ylphenyl)isoquinoline?
1,3-bis(trifluoromethyl)cyclopenta-1,3-diene;3,5-bis(trifluoromethyl)pyrazol-1-ide;bis(copper(1+));1-(4-isoquinolin-1-ylphenyl)isoquinoline has a molecular weight of 863.65 g/mol, XLogP of 11.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(trifluoromethyl)cyclopenta-1,3-diene;3,5-bis(trifluoromethyl)pyrazol-1-ide;bis(copper(1+));1-(4-isoquinolin-1-ylphenyl)isoquinoline is sourced from PubChem (CID 59012319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).