copper;bis(3,5-bis(trifluoromethyl)pyrazol-1-ide);copper(1+);N-[4-(3-isoquinolin-3-ylphenyl)phenyl]-4-methyl-N-(4-methylphenyl)aniline

C45H30Cu2F12N6+ — CID 59012299

IUPACcopper;bis(3,5-bis(trifluoromethyl)pyrazol-1-ide);copper(1+);N-[4-(3-isoquinolin-3-ylphenyl)phenyl]-4-methyl-N-(4-methylphenyl)aniline
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc(-c3cccc(-c4cc5ccccc5cn4)c3)cc2)cc1.FC(F)(F)c1cc(C(F)(F)F)[n-]n1.FC(F)(F)c1cc(C(F)(F)F)[n-]n1.[Cu+2].[Cu+]
InChIInChI=1S/C35H28N2.2C5HF6N2.2Cu/c1-25-10-16-32(17-11-25)37(33-18-12-26(2)13-19-33)34-20-14-27(15-21-34)28-8-5-9-30(22-28)35-23-29-6-3-4-7-31(29)24-36-35;2*6-4(7,8)2-1-3(13-12-2)5(9,10)11;;/h3-24H,1-2H3;2*1H;;/q;2*-1;+1;+2
InChIKeyQJWLUXUISXOIEO-UHFFFAOYSA-N
MW1009.84 g/mol
LogP13.80
Rot. Bonds5

About copper;bis(3,5-bis(trifluoromethyl)pyrazol-1-ide);copper(1+);N-[4-(3-isoquinolin-3-ylphenyl)phenyl]-4-methyl-N-(4-methylphenyl)aniline

copper;bis(3,5-bis(trifluoromethyl)pyrazol-1-ide);copper(1+);N-[4-(3-isoquinolin-3-ylphenyl)phenyl]-4-methyl-N-(4-methylphenyl)aniline (PubChem CID 59012299) has the molecular formula C45H30Cu2F12N6+ and a molecular weight of 1009.84 g/mol. Its IUPAC name is copper;bis(3,5-bis(trifluoromethyl)pyrazol-1-ide);copper(1+);N-[4-(3-isoquinolin-3-ylphenyl)phenyl]-4-methyl-N-(4-methylphenyl)aniline.

Molecular Properties

Compound Namecopper;bis(3,5-bis(trifluoromethyl)pyrazol-1-ide);copper(1+);N-[4-(3-isoquinolin-3-ylphenyl)phenyl]-4-methyl-N-(4-methylphenyl)aniline
PubChem CID59012299
Molecular FormulaC45H30Cu2F12N6+
Molecular Weight1009.84 g/mol
Exact Mass1008.09
IUPAC Namecopper;bis(3,5-bis(trifluoromethyl)pyrazol-1-ide);copper(1+);N-[4-(3-isoquinolin-3-ylphenyl)phenyl]-4-methyl-N-(4-methylphenyl)aniline
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc(-c3cccc(-c4cc5ccccc5cn4)c3)cc2)cc1.FC(F)(F)c1cc(C(F)(F)F)[n-]n1.FC(F)(F)c1cc(C(F)(F)F)[n-]n1.[Cu+2].[Cu+]
InChIInChI=1S/C35H28N2.2C5HF6N2.2Cu/c1-25-10-16-32(17-11-25)37(33-18-12-26(2)13-19-33)34-20-14-27(15-21-34)28-8-5-9-30(22-28)35-23-29-6-3-4-7-31(29)24-36-35;2*6-4(7,8)2-1-3(13-12-2)5(9,10)11;;/h3-24H,1-2H3;2*1H;;/q;2*-1;+1;+2
InChIKeyQJWLUXUISXOIEO-UHFFFAOYSA-N
XLogP13.80
TPSA70.11 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001009.84
LogP ≤ 513.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-Fluorophenyl)-3-(1-methylpiperidin-4-yl)-5-(2-methylpyrazol-3-yl)indole
CID 71508640
1-(4-Fluorophenyl)-3-(1-methylpiperidin-4-yl)-5-(1-methylpyrazol-3-yl)indole
CID 71508713
3-(1-Methylpiperidin-4-yl)-5-(2-methylpyrazol-3-yl)-1-pyridin-4-ylindole
CID 71508682
1-(4-Fluorophenyl)-3-(1-methylpiperidin-4-yl)-5-(1-methylpyrazol-4-yl)indole
CID 71508683
3-(1-Methylpiperidin-4-yl)-5-(1-methylpyrazol-4-yl)-1-pyridin-4-ylindole
CID 71508684
6-[[6-(1-Methylpyrazol-4-yl)indazol-1-yl]methyl]quinoline
CID 71739682
1-[(1S)-1-(4-fluorophenyl)ethyl]-8-(1-methylpyrazol-4-yl)triazolo[4,5-c]quinoline
CID 137634638
4-[4-(1-Methylindazol-6-yl)piperazin-1-yl]isoquinoline
CID 155524325
4-[4-(2-Methylindazol-6-yl)piperazin-1-yl]isoquinoline
CID 155533469
6-(Difluoromethyl)-4-[4-(1-methylindazol-6-yl)piperazin-1-yl]isoquinoline
CID 155536704
6-(2,6-Dimethylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[4,3-c]pyridine
CID 162674761
3-(3,4-dimethylphenyl)-1-phenyl-1H-pyrazolo[4,3-c]quinoline
CID 15990629

Frequently Asked Questions

What is the IUPAC name of copper;bis(3,5-bis(trifluoromethyl)pyrazol-1-ide);copper(1+);N-[4-(3-isoquinolin-3-ylphenyl)phenyl]-4-methyl-N-(4-methylphenyl)aniline?
The IUPAC name of copper;bis(3,5-bis(trifluoromethyl)pyrazol-1-ide);copper(1+);N-[4-(3-isoquinolin-3-ylphenyl)phenyl]-4-methyl-N-(4-methylphenyl)aniline (CID 59012299) is copper;bis(3,5-bis(trifluoromethyl)pyrazol-1-ide);copper(1+);N-[4-(3-isoquinolin-3-ylphenyl)phenyl]-4-methyl-N-(4-methylphenyl)aniline.
What is the SMILES notation for copper;bis(3,5-bis(trifluoromethyl)pyrazol-1-ide);copper(1+);N-[4-(3-isoquinolin-3-ylphenyl)phenyl]-4-methyl-N-(4-methylphenyl)aniline?
The canonical SMILES for copper;bis(3,5-bis(trifluoromethyl)pyrazol-1-ide);copper(1+);N-[4-(3-isoquinolin-3-ylphenyl)phenyl]-4-methyl-N-(4-methylphenyl)aniline is Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3cccc(-c4cc5ccccc5cn4)c3)cc2)cc1.FC(F)(F)c1cc(C(F)(F)F)[n-]n1.FC(F)(F)c1cc(C(F)(F)F)[n-]n1.[Cu+2].[Cu+].
What is the InChIKey of copper;bis(3,5-bis(trifluoromethyl)pyrazol-1-ide);copper(1+);N-[4-(3-isoquinolin-3-ylphenyl)phenyl]-4-methyl-N-(4-methylphenyl)aniline?
The InChIKey is QJWLUXUISXOIEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28N2.2C5HF6N2.2Cu/c1-25-10-16-32(17-11-25)37(33-18-12-26(2)13-19-33)34-20-14-27(15-21-34)28-8-5-9-30(22-28)35-23-29-6-3-4-7-31(29)24-36-35;2*6-4(7,8)2-1-3(13-12-2)5(9,10)11;;/h3-24H,1-2H3;2*1H;;/q;2*-1;+1;+2.
What are the key properties of copper;bis(3,5-bis(trifluoromethyl)pyrazol-1-ide);copper(1+);N-[4-(3-isoquinolin-3-ylphenyl)phenyl]-4-methyl-N-(4-methylphenyl)aniline?
copper;bis(3,5-bis(trifluoromethyl)pyrazol-1-ide);copper(1+);N-[4-(3-isoquinolin-3-ylphenyl)phenyl]-4-methyl-N-(4-methylphenyl)aniline has a molecular weight of 1009.84 g/mol, XLogP of 13.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for copper;bis(3,5-bis(trifluoromethyl)pyrazol-1-ide);copper(1+);N-[4-(3-isoquinolin-3-ylphenyl)phenyl]-4-methyl-N-(4-methylphenyl)aniline is sourced from PubChem (CID 59012299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).