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

C130H89Cu5F30N16 — CID 159936804

IUPACpentakis(3,5-bis(trifluoromethyl)pyrazol-1-ide);pentakis(copper(1+));tris(N-[4-(3-isoquinolin-3-ylphenyl)phenyl]-4-methyl-N-(4-methylphenyl)aniline)
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc(-c3cccc(-c4cc5ccccc5cn4)c3)cc2)cc1.Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3cccc(-c4cc5ccccc5cn4)c3)cc2)cc1.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.FC(F)(F)c1cc(C(F)(F)F)[n-]n1.FC(F)(F)c1cc(C(F)(F)F)[n-]n1.FC(F)(F)c1cc(C(F)(F)F)[n-]n1.[Cu+].[Cu+].[Cu+].[Cu+].[Cu+]
InChIInChI=1S/3C35H28N2.5C5HF6N2.5Cu/c3*1-25-10-16-32(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;5*6-4(7,8)2-1-3(13-12-2)5(9,10)11;;;;;/h3*3-24H,1-2H3;5*1H;;;;;/q;;;5*-1;5*+1
InChIKeyOAIVJLHMLXFDCL-UHFFFAOYSA-N
MW2762.92 g/mol
LogP39.34
Rot. Bonds15

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

pentakis(3,5-bis(trifluoromethyl)pyrazol-1-ide);pentakis(copper(1+));tris(N-[4-(3-isoquinolin-3-ylphenyl)phenyl]-4-methyl-N-(4-methylphenyl)aniline) (PubChem CID 159936804) has the molecular formula C130H89Cu5F30N16 and a molecular weight of 2762.92 g/mol. Its IUPAC name is pentakis(3,5-bis(trifluoromethyl)pyrazol-1-ide);pentakis(copper(1+));tris(N-[4-(3-isoquinolin-3-ylphenyl)phenyl]-4-methyl-N-(4-methylphenyl)aniline).

Molecular Properties

Compound Namepentakis(3,5-bis(trifluoromethyl)pyrazol-1-ide);pentakis(copper(1+));tris(N-[4-(3-isoquinolin-3-ylphenyl)phenyl]-4-methyl-N-(4-methylphenyl)aniline)
PubChem CID159936804
Molecular FormulaC130H89Cu5F30N16
Molecular Weight2762.92 g/mol
Exact Mass2758.35
IUPAC Namepentakis(3,5-bis(trifluoromethyl)pyrazol-1-ide);pentakis(copper(1+));tris(N-[4-(3-isoquinolin-3-ylphenyl)phenyl]-4-methyl-N-(4-methylphenyl)aniline)
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc(-c3cccc(-c4cc5ccccc5cn4)c3)cc2)cc1.Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3cccc(-c4cc5ccccc5cn4)c3)cc2)cc1.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.FC(F)(F)c1cc(C(F)(F)F)[n-]n1.FC(F)(F)c1cc(C(F)(F)F)[n-]n1.FC(F)(F)c1cc(C(F)(F)F)[n-]n1.[Cu+].[Cu+].[Cu+].[Cu+].[Cu+]
InChIInChI=1S/3C35H28N2.5C5HF6N2.5Cu/c3*1-25-10-16-32(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;5*6-4(7,8)2-1-3(13-12-2)5(9,10)11;;;;;/h3*3-24H,1-2H3;5*1H;;;;;/q;;;5*-1;5*+1
InChIKeyOAIVJLHMLXFDCL-UHFFFAOYSA-N
XLogP39.34
TPSA183.34 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms181
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002762.92
LogP ≤ 539.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Related Compounds

[2-[2-Azanidyl-4,6-bis(trifluoromethyl)phenyl]-3,5-bis(trifluoromethyl)phenyl]azanide;benzene;bis(cobalt(3+));bis(phenyl-[6-[phenyl-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide)
CID 139144029
4-[2,6-Di(propan-2-yl)phenyl]-1-[3-(trifluoromethyl)pyrazol-1-id-5-yl]isoquinoline;4-[2,6-di(propan-2-yl)phenyl]-1-[5-(trifluoromethyl)pyrazol-1-id-3-yl]isoquinoline;platinum(2+)
CID 139165520
Bis(3,5-bis(trifluoromethyl)pyrazol-1-ide);bis(copper(1+));bis(iridium);bis(1-phenylisoquinoline);bis(2-phenylpyrazine)
CID 59010556
bis(3,5-bis(trifluoromethyl)pyrazol-1-ide);bis(copper(1+));bis(iridium);bis(1-phenylisoquinoline);bis(3-pyridin-2-yl-4H-pyridin-4-ide)
CID 59010559
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
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 59012305
bis(3,5-bis(trifluoromethyl)pyrazol-1-ide);bis(copper(1+));N-[4-(3-isoquinolin-3-ylphenyl)phenyl]-4-methyl-N-(4-methylphenyl)aniline;4-methyl-N-(4-methylphenyl)-N-[4-(3-quinolin-3-ylphenyl)phenyl]aniline
CID 59012306
Bis(3,5-bis(trifluoromethyl)pyrazol-1-ide);bis(copper(1+));1-(4-isoquinolin-1-ylphenyl)isoquinoline
CID 59012313
bis(3,5-bis(trifluoromethyl)pyrazol-1-ide);bis(copper(1+));bis(N-[4-(3-isoquinolin-3-ylphenyl)phenyl]-4-methyl-N-(4-methylphenyl)aniline)
CID 59012316
9-[2,6-Bis[4-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]pyridin-3-yl]-4-(trifluoromethyl)phenyl]-3-(3,5-dimethylphenyl)-6-[2-[[3,5-dimethyl-4-[9-[3-[5-(trifluoromethyl)-2-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]-3-[4-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]pyridin-3-yl]phenyl]pyridin-4-yl]carbazol-3-yl]phenyl]methyl]-3,5-dimethylphenyl]carbazole
CID 139313534
N,N-bis(4-pentylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;4-ethyl-2,6-bis(4-ethyl-2-pyridinyl)pyridine;ruthenium(2+);isothiocyanate
CID 140701022
N,N-bis(4-pentylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;chlororuthenium(1+);4-ethyl-2,6-bis(4-ethyl-2-pyridinyl)pyridine
CID 140701036

Frequently Asked Questions

What is the IUPAC name of pentakis(3,5-bis(trifluoromethyl)pyrazol-1-ide);pentakis(copper(1+));tris(N-[4-(3-isoquinolin-3-ylphenyl)phenyl]-4-methyl-N-(4-methylphenyl)aniline)?
The IUPAC name of pentakis(3,5-bis(trifluoromethyl)pyrazol-1-ide);pentakis(copper(1+));tris(N-[4-(3-isoquinolin-3-ylphenyl)phenyl]-4-methyl-N-(4-methylphenyl)aniline) (CID 159936804) is pentakis(3,5-bis(trifluoromethyl)pyrazol-1-ide);pentakis(copper(1+));tris(N-[4-(3-isoquinolin-3-ylphenyl)phenyl]-4-methyl-N-(4-methylphenyl)aniline).
What is the SMILES notation for pentakis(3,5-bis(trifluoromethyl)pyrazol-1-ide);pentakis(copper(1+));tris(N-[4-(3-isoquinolin-3-ylphenyl)phenyl]-4-methyl-N-(4-methylphenyl)aniline)?
The canonical SMILES for pentakis(3,5-bis(trifluoromethyl)pyrazol-1-ide);pentakis(copper(1+));tris(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.Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3cccc(-c4cc5ccccc5cn4)c3)cc2)cc1.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.FC(F)(F)c1cc(C(F)(F)F)[n-]n1.FC(F)(F)c1cc(C(F)(F)F)[n-]n1.FC(F)(F)c1cc(C(F)(F)F)[n-]n1.[Cu+].[Cu+].[Cu+].[Cu+].[Cu+].
What is the InChIKey of pentakis(3,5-bis(trifluoromethyl)pyrazol-1-ide);pentakis(copper(1+));tris(N-[4-(3-isoquinolin-3-ylphenyl)phenyl]-4-methyl-N-(4-methylphenyl)aniline)?
The InChIKey is OAIVJLHMLXFDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/3C35H28N2.5C5HF6N2.5Cu/c3*1-25-10-16-32(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;5*6-4(7,8)2-1-3(13-12-2)5(9,10)11;;;;;/h3*3-24H,1-2H3;5*1H;;;;;/q;;;5*-1;5*+1.
What are the key properties of pentakis(3,5-bis(trifluoromethyl)pyrazol-1-ide);pentakis(copper(1+));tris(N-[4-(3-isoquinolin-3-ylphenyl)phenyl]-4-methyl-N-(4-methylphenyl)aniline)?
pentakis(3,5-bis(trifluoromethyl)pyrazol-1-ide);pentakis(copper(1+));tris(N-[4-(3-isoquinolin-3-ylphenyl)phenyl]-4-methyl-N-(4-methylphenyl)aniline) has a molecular weight of 2762.92 g/mol, XLogP of 39.34, 15 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for pentakis(3,5-bis(trifluoromethyl)pyrazol-1-ide);pentakis(copper(1+));tris(N-[4-(3-isoquinolin-3-ylphenyl)phenyl]-4-methyl-N-(4-methylphenyl)aniline) is sourced from PubChem (CID 159936804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).