3-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]benzene-4-ide-1-carbonitrile;iridium;3-methyl-7-phenyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine

C51H45F3IrN4S-2 — CID 169301225

IUPAC3-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]benzene-4-ide-1-carbonitrile;iridium;3-methyl-7-phenyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine
SMILESCC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]ccc(C#N)c2)nc2ccccc21.Cc1c(-c2ccc(CC(C)(C)C(F)(F)F)cc2)sc2c(-c3[c-]cccc3)nccc12.[Ir]
InChIInChI=1S/C26H24N3.C25H21F3NS.Ir/c1-17(2)21-11-8-12-22(18(3)4)25(21)29-24-14-6-5-13-23(24)28-26(29)20-10-7-9-19(15-20)16-27;1-16-20-13-14-29-21(18-7-5-4-6-8-18)23(20)30-22(16)19-11-9-17(10-12-19)15-24(2,3)25(26,27)28;/h5-9,11-15,17-18H,1-4H3;4-7,9-14H,15H2,1-3H3;/q2*-1;
InChIKeyGCDHADOTQWGGOD-UHFFFAOYSA-N
MW995.23 g/mol
LogP14.48
Rot. Bonds8

About 3-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]benzene-4-ide-1-carbonitrile;iridium;3-methyl-7-phenyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine

3-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]benzene-4-ide-1-carbonitrile;iridium;3-methyl-7-phenyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine (PubChem CID 169301225) has the molecular formula C51H45F3IrN4S-2 and a molecular weight of 995.23 g/mol. Its IUPAC name is 3-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]benzene-4-ide-1-carbonitrile;iridium;3-methyl-7-phenyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine.

Molecular Properties

Compound Name3-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]benzene-4-ide-1-carbonitrile;iridium;3-methyl-7-phenyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine
PubChem CID169301225
Molecular FormulaC51H45F3IrN4S-2
Molecular Weight995.23 g/mol
Exact Mass995.30
IUPAC Name3-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]benzene-4-ide-1-carbonitrile;iridium;3-methyl-7-phenyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine
SMILESCC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]ccc(C#N)c2)nc2ccccc21.Cc1c(-c2ccc(CC(C)(C)C(F)(F)F)cc2)sc2c(-c3[c-]cccc3)nccc12.[Ir]
InChIInChI=1S/C26H24N3.C25H21F3NS.Ir/c1-17(2)21-11-8-12-22(18(3)4)25(21)29-24-14-6-5-13-23(24)28-26(29)20-10-7-9-19(15-20)16-27;1-16-20-13-14-29-21(18-7-5-4-6-8-18)23(20)30-22(16)19-11-9-17(10-12-19)15-24(2,3)25(26,27)28;/h5-9,11-15,17-18H,1-4H3;4-7,9-14H,15H2,1-3H3;/q2*-1;
InChIKeyGCDHADOTQWGGOD-UHFFFAOYSA-N
XLogP14.48
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500995.23
LogP ≤ 514.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 59358661
CID 59358661
6-(1-Phenylbenzimidazol-4-yl)-9-[5-[6-(trifluoromethyl)dibenzothiophen-2-yl]pyridin-3-yl]carbazole-3-carbonitrile
CID 134343622
3-Isocyano-6-(1-phenylbenzimidazol-4-yl)-9-[5-[6-(trifluoromethyl)dibenzothiophen-2-yl]-3-pyridinyl]carbazole
CID 140850527
Ethane;6-(1-phenylbenzimidazol-4-yl)-9-[5-[6-(trifluoromethyl)dibenzothiophen-2-yl]-3-pyridinyl]carbazole-3-carbonitrile
CID 145193471
3-[2,5-Bis([1]benzothiolo[2,3-a]carbazol-12-yl)pyridin-4-yl]-5-(trifluoromethyl)benzonitrile
CID 146393927
3-[2,5-Bis([1]benzothiolo[3,2-a]carbazol-12-yl)pyridin-4-yl]-5-(trifluoromethyl)benzonitrile
CID 146393928
12-[5-([1]Benzothiolo[2,3-a]carbazol-12-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]pyridin-2-yl]-[1]benzothiolo[2,3-a]carbazole
CID 146393959
[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylgermane;1-(2,5-diphenylphenyl)-7-fluoro-2-[8-[4-(trifluoromethyl)phenyl]-3H-dibenzothiophen-3-id-4-yl]benzimidazole;iridium
CID 156659137
1-(2,5-diphenylphenyl)-7-fluoro-2-[8-[4-(trifluoromethyl)phenyl]-3H-dibenzothiophen-3-id-4-yl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 156660193
[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;1-(2,5-diphenylphenyl)-7-fluoro-2-[8-[4-(trifluoromethyl)phenyl]-3H-dibenzothiophen-3-id-4-yl]benzimidazole;iridium
CID 156660379
6-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-3-(trifluoromethyl)-7H-[1]benzothiolo[3,2-c]pyridin-7-ide;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 156671742
iridium;10-[1-(2-phenylphenyl)benzimidazol-2-yl]-7-(trifluoromethyl)-9H-[1]benzothiolo[3,2-c]isoquinolin-9-ide;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 156671773

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]benzene-4-ide-1-carbonitrile;iridium;3-methyl-7-phenyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine?
The IUPAC name of 3-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]benzene-4-ide-1-carbonitrile;iridium;3-methyl-7-phenyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine (CID 169301225) is 3-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]benzene-4-ide-1-carbonitrile;iridium;3-methyl-7-phenyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine.
What is the SMILES notation for 3-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]benzene-4-ide-1-carbonitrile;iridium;3-methyl-7-phenyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine?
The canonical SMILES for 3-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]benzene-4-ide-1-carbonitrile;iridium;3-methyl-7-phenyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine is CC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]ccc(C#N)c2)nc2ccccc21.Cc1c(-c2ccc(CC(C)(C)C(F)(F)F)cc2)sc2c(-c3[c-]cccc3)nccc12.[Ir].
What is the InChIKey of 3-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]benzene-4-ide-1-carbonitrile;iridium;3-methyl-7-phenyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine?
The InChIKey is GCDHADOTQWGGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N3.C25H21F3NS.Ir/c1-17(2)21-11-8-12-22(18(3)4)25(21)29-24-14-6-5-13-23(24)28-26(29)20-10-7-9-19(15-20)16-27;1-16-20-13-14-29-21(18-7-5-4-6-8-18)23(20)30-22(16)19-11-9-17(10-12-19)15-24(2,3)25(26,27)28;/h5-9,11-15,17-18H,1-4H3;4-7,9-14H,15H2,1-3H3;/q2*-1;.
What are the key properties of 3-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]benzene-4-ide-1-carbonitrile;iridium;3-methyl-7-phenyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine?
3-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]benzene-4-ide-1-carbonitrile;iridium;3-methyl-7-phenyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine has a molecular weight of 995.23 g/mol, XLogP of 14.48, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]benzene-4-ide-1-carbonitrile;iridium;3-methyl-7-phenyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine is sourced from PubChem (CID 169301225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).