tris(2-(benzotriazol-2-yl)-4-methylphenol);tetrakis(3,5-bis(trifluoromethyl)pyrazol-1-ide);tetrakis(copper(1+));tris(iridium);hexakis(1-phenylisoquinoline)

C149H97Cu4F24Ir3N23O3-6 — CID 158504637

IUPACtris(2-(benzotriazol-2-yl)-4-methylphenol);tetrakis(3,5-bis(trifluoromethyl)pyrazol-1-ide);tetrakis(copper(1+));tris(iridium);hexakis(1-phenylisoquinoline)
SMILESCc1ccc(O)c(-n2nc3ccccc3n2)c1.Cc1ccc(O)c(-n2nc3ccccc3n2)c1.Cc1ccc(O)c(-n2nc3ccccc3n2)c1.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+].[Ir].[Ir].[Ir].[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/6C15H10N.3C13H11N3O.4C5HF6N2.4Cu.3Ir/c6*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;3*1-9-6-7-13(17)12(8-9)16-14-10-4-2-3-5-11(10)15-16;4*6-4(7,8)2-1-3(13-12-2)5(9,10)11;;;;;;;/h6*1-7,9-11H;3*2-8,17H,1H3;4*1H;;;;;;;/q6*-1;;;;4*-1;4*+1;;;
InChIKeyPDXJVIUPPMSBNE-UHFFFAOYSA-N
MW3544.36 g/mol
LogP37.80
Rot. Bonds9

About tris(2-(benzotriazol-2-yl)-4-methylphenol);tetrakis(3,5-bis(trifluoromethyl)pyrazol-1-ide);tetrakis(copper(1+));tris(iridium);hexakis(1-phenylisoquinoline)

tris(2-(benzotriazol-2-yl)-4-methylphenol);tetrakis(3,5-bis(trifluoromethyl)pyrazol-1-ide);tetrakis(copper(1+));tris(iridium);hexakis(1-phenylisoquinoline) (PubChem CID 158504637) has the molecular formula C149H97Cu4F24Ir3N23O3-6 and a molecular weight of 3544.36 g/mol. Its IUPAC name is tris(2-(benzotriazol-2-yl)-4-methylphenol);tetrakis(3,5-bis(trifluoromethyl)pyrazol-1-ide);tetrakis(copper(1+));tris(iridium);hexakis(1-phenylisoquinoline).

Molecular Properties

Compound Nametris(2-(benzotriazol-2-yl)-4-methylphenol);tetrakis(3,5-bis(trifluoromethyl)pyrazol-1-ide);tetrakis(copper(1+));tris(iridium);hexakis(1-phenylisoquinoline)
PubChem CID158504637
Molecular FormulaC149H97Cu4F24Ir3N23O3-6
Molecular Weight3544.36 g/mol
Exact Mass3542.39
IUPAC Nametris(2-(benzotriazol-2-yl)-4-methylphenol);tetrakis(3,5-bis(trifluoromethyl)pyrazol-1-ide);tetrakis(copper(1+));tris(iridium);hexakis(1-phenylisoquinoline)
SMILESCc1ccc(O)c(-n2nc3ccccc3n2)c1.Cc1ccc(O)c(-n2nc3ccccc3n2)c1.Cc1ccc(O)c(-n2nc3ccccc3n2)c1.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+].[Ir].[Ir].[Ir].[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/6C15H10N.3C13H11N3O.4C5HF6N2.4Cu.3Ir/c6*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;3*1-9-6-7-13(17)12(8-9)16-14-10-4-2-3-5-11(10)15-16;4*6-4(7,8)2-1-3(13-12-2)5(9,10)11;;;;;;;/h6*1-7,9-11H;3*2-8,17H,1H3;4*1H;;;;;;;/q6*-1;;;;4*-1;4*+1;;;
InChIKeyPDXJVIUPPMSBNE-UHFFFAOYSA-N
XLogP37.80
TPSA338.12 Ų
H-Bond Donors3
H-Bond Acceptors22
Rotatable Bonds9
Heavy Atoms206
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003544.36
LogP ≤ 537.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

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Related Compounds

Bis(2-(benzotriazol-2-yl)-4-methylphenol);3,5-bis(trifluoromethyl)pyrazol-1-ide;copper(1+);bis(iridium);tetrakis(1-phenylisoquinoline)
CID 59010548
Bis(2-(benzotriazol-2-yl)-4-methylphenol);copper(1+);bis(iridium);3-methyl-5-(trifluoromethyl)pyrazol-1-ide;tetrakis(1-phenylisoquinoline)
CID 59010558
benzene;carbanide;4,7-diphenyl-1,10-phenanthroline;2,6-di(phenyl)pyridine;ethane;4-ethynyl-N,N-diphenylaniline;fluoromethane;gold(3+);4-hydroxypent-3-en-2-one;iridium;methanone;5-methyl-3-(trifluoromethyl)pyrazol-1-ide;molecular fluorine;phenol;phenylbenzene;5-phenyl-7H-indolizino[2,1-b]carbazol-8-ium;platinum;bis(platinum(2+));2-prop-1-enylpyridine;bis(2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine);rhenium
CID 157536150
benzene;4,7-diphenyl-1,10-phenanthroline;2,6-di(phenyl)pyridine;ethane;4-ethynyl-N,N-diphenylaniline;fluoromethane;gold(3+);methanone;5-methyl-3-(trifluoromethyl)pyrazol-1-ide;molecular fluorine;phenol;phenylbenzene;platinum;platinum(2+);2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine;rhenium
CID 157554670
iridium;methane;bis(2-(2H-naphthalen-2-id-1-yl)benzotriazole);quinolin-8-ol;bis(1,1,1-trifluoroethane)
CID 158842182
Bis(2-(benzotriazol-2-yl)-4-methylphenol);tris(3,5-bis(trifluoromethyl)pyrazol-1-ide);tris(copper(1+));hexakis(iridium);tetrakis(1-phenylisoquinoline);tetrakis(2-phenylpyridine);tetrakis(2-pyridin-2-ylbenzimidazol-1-ide)
CID 160965829
1-methyl-7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridine;bis(7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine);bis(4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-3-(trifluoromethyl)phenol);7-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine
CID 161685714
2-(Benzotriazol-2-yl)-4-methylphenol;iridium;1-(4-phenylbenzene-6-id-1-yl)isoquinoline
CID 58937511
2-(Benzotriazol-2-yl)-4-methylphenol;iridium;bis(1-phenylisoquinoline)
CID 59010566
2-(Benzotriazol-2-yl)-4-methylphenol;iridium;1-phenylisoquinoline
CID 60133448
[benzo[b]carbazol-5-id-6-yl-[2-[[2-(2-hydroxyphenyl)quinolin-8-yl]amino]phenyl]methylidene]azanide;[benzo[c]carbazol-7-id-6-yl-[2-[[2-(2-hydroxyphenyl)quinolin-8-yl]amino]phenyl]methylidene]azanide;[carbazol-9-id-1-yl-[2-[[2-(2-hydroxyphenyl)quinolin-8-yl]amino]phenyl]methylidene]azanide;1-[1-[7-(4-phenyl-2-pyridinyl)-8H-naphthalen-8-id-1-yl]indazol-3-yl]carbazol-9-ide;tetrakis(platinum(2+))
CID 157053760
Benzene;chloroplatinum(1+);2-(3,5-dimethylbenzene-6-id-1-yl)-7-methylquinoline;4,7-diphenyl-1,10-phenanthroline;fluoromethane;4-hydroxypent-3-en-2-one;tris(iridium);3-methyl-2-phenylquinoline;molecular fluorine;1-(4-octylbenzene-6-id-1-yl)isoquinoline;phenol;platinum;platinum(2+);bis(2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine)
CID 157407868

Frequently Asked Questions

What is the IUPAC name of tris(2-(benzotriazol-2-yl)-4-methylphenol);tetrakis(3,5-bis(trifluoromethyl)pyrazol-1-ide);tetrakis(copper(1+));tris(iridium);hexakis(1-phenylisoquinoline)?
The IUPAC name of tris(2-(benzotriazol-2-yl)-4-methylphenol);tetrakis(3,5-bis(trifluoromethyl)pyrazol-1-ide);tetrakis(copper(1+));tris(iridium);hexakis(1-phenylisoquinoline) (CID 158504637) is tris(2-(benzotriazol-2-yl)-4-methylphenol);tetrakis(3,5-bis(trifluoromethyl)pyrazol-1-ide);tetrakis(copper(1+));tris(iridium);hexakis(1-phenylisoquinoline).
What is the SMILES notation for tris(2-(benzotriazol-2-yl)-4-methylphenol);tetrakis(3,5-bis(trifluoromethyl)pyrazol-1-ide);tetrakis(copper(1+));tris(iridium);hexakis(1-phenylisoquinoline)?
The canonical SMILES for tris(2-(benzotriazol-2-yl)-4-methylphenol);tetrakis(3,5-bis(trifluoromethyl)pyrazol-1-ide);tetrakis(copper(1+));tris(iridium);hexakis(1-phenylisoquinoline) is Cc1ccc(O)c(-n2nc3ccccc3n2)c1.Cc1ccc(O)c(-n2nc3ccccc3n2)c1.Cc1ccc(O)c(-n2nc3ccccc3n2)c1.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+].[Ir].[Ir].[Ir].[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.
What is the InChIKey of tris(2-(benzotriazol-2-yl)-4-methylphenol);tetrakis(3,5-bis(trifluoromethyl)pyrazol-1-ide);tetrakis(copper(1+));tris(iridium);hexakis(1-phenylisoquinoline)?
The InChIKey is PDXJVIUPPMSBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/6C15H10N.3C13H11N3O.4C5HF6N2.4Cu.3Ir/c6*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;3*1-9-6-7-13(17)12(8-9)16-14-10-4-2-3-5-11(10)15-16;4*6-4(7,8)2-1-3(13-12-2)5(9,10)11;;;;;;;/h6*1-7,9-11H;3*2-8,17H,1H3;4*1H;;;;;;;/q6*-1;;;;4*-1;4*+1;;;.
What are the key properties of tris(2-(benzotriazol-2-yl)-4-methylphenol);tetrakis(3,5-bis(trifluoromethyl)pyrazol-1-ide);tetrakis(copper(1+));tris(iridium);hexakis(1-phenylisoquinoline)?
tris(2-(benzotriazol-2-yl)-4-methylphenol);tetrakis(3,5-bis(trifluoromethyl)pyrazol-1-ide);tetrakis(copper(1+));tris(iridium);hexakis(1-phenylisoquinoline) has a molecular weight of 3544.36 g/mol, XLogP of 37.80, 9 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-(benzotriazol-2-yl)-4-methylphenol);tetrakis(3,5-bis(trifluoromethyl)pyrazol-1-ide);tetrakis(copper(1+));tris(iridium);hexakis(1-phenylisoquinoline) is sourced from PubChem (CID 158504637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).