1-[2,6-di(propan-2-yl)phenyl]-2-(4-fluorobenzene-6-id-1-yl)benzimidazole;iridium;3-methyl-7-phenyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine

C50H45F4IrN3S-2 — CID 169301122

IUPAC1-[2,6-di(propan-2-yl)phenyl]-2-(4-fluorobenzene-6-id-1-yl)benzimidazole;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-]cc(F)cc2)nc2ccccc21.Cc1c(-c2ccc(CC(C)(C)C(F)(F)F)cc2)sc2c(-c3[c-]cccc3)nccc12.[Ir]
InChIInChI=1S/C25H21F3NS.C25H24FN2.Ir/c1-16-20-13-14-29-21(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;1-16(2)20-8-7-9-21(17(3)4)24(20)28-23-11-6-5-10-22(23)27-25(28)18-12-14-19(26)15-13-18;/h4-7,9-14H,15H2,1-3H3;5-12,14-17H,1-4H3;/q2*-1;
InChIKeyKLPRYRLSKXBYOH-UHFFFAOYSA-N
MW988.21 g/mol
LogP14.75
Rot. Bonds8

About 1-[2,6-di(propan-2-yl)phenyl]-2-(4-fluorobenzene-6-id-1-yl)benzimidazole;iridium;3-methyl-7-phenyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine

1-[2,6-di(propan-2-yl)phenyl]-2-(4-fluorobenzene-6-id-1-yl)benzimidazole;iridium;3-methyl-7-phenyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine (PubChem CID 169301122) has the molecular formula C50H45F4IrN3S-2 and a molecular weight of 988.21 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-2-(4-fluorobenzene-6-id-1-yl)benzimidazole;iridium;3-methyl-7-phenyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine.

Molecular Properties

Compound Name1-[2,6-di(propan-2-yl)phenyl]-2-(4-fluorobenzene-6-id-1-yl)benzimidazole;iridium;3-methyl-7-phenyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine
PubChem CID169301122
Molecular FormulaC50H45F4IrN3S-2
Molecular Weight988.21 g/mol
Exact Mass988.29
IUPAC Name1-[2,6-di(propan-2-yl)phenyl]-2-(4-fluorobenzene-6-id-1-yl)benzimidazole;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-]cc(F)cc2)nc2ccccc21.Cc1c(-c2ccc(CC(C)(C)C(F)(F)F)cc2)sc2c(-c3[c-]cccc3)nccc12.[Ir]
InChIInChI=1S/C25H21F3NS.C25H24FN2.Ir/c1-16-20-13-14-29-21(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;1-16(2)20-8-7-9-21(17(3)4)24(20)28-23-11-6-5-10-22(23)27-25(28)18-12-14-19(26)15-13-18;/h4-7,9-14H,15H2,1-3H3;5-12,14-17H,1-4H3;/q2*-1;
InChIKeyKLPRYRLSKXBYOH-UHFFFAOYSA-N
XLogP14.75
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500988.21
LogP ≤ 514.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 59358661
CID 59358661
CID 59358710
CID 59358710
iridium;2-[4-[9-(trifluoromethyl)carbazol-3-yl]phenyl]-12H-imidazo[1,2-f]phenanthridin-12-ide
CID 59358824
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
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
12-[5-([1]Benzothiolo[3,2-a]carbazol-12-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]pyridin-2-yl]-[1]benzothiolo[3,2-a]carbazole
CID 146393960
[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 1-[2,6-di(propan-2-yl)phenyl]-2-(4-fluorobenzene-6-id-1-yl)benzimidazole;iridium;3-methyl-7-phenyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine?
The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-2-(4-fluorobenzene-6-id-1-yl)benzimidazole;iridium;3-methyl-7-phenyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine (CID 169301122) is 1-[2,6-di(propan-2-yl)phenyl]-2-(4-fluorobenzene-6-id-1-yl)benzimidazole;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 1-[2,6-di(propan-2-yl)phenyl]-2-(4-fluorobenzene-6-id-1-yl)benzimidazole;iridium;3-methyl-7-phenyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine?
The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-2-(4-fluorobenzene-6-id-1-yl)benzimidazole;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-]cc(F)cc2)nc2ccccc21.Cc1c(-c2ccc(CC(C)(C)C(F)(F)F)cc2)sc2c(-c3[c-]cccc3)nccc12.[Ir].
What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-2-(4-fluorobenzene-6-id-1-yl)benzimidazole;iridium;3-methyl-7-phenyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine?
The InChIKey is KLPRYRLSKXBYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3NS.C25H24FN2.Ir/c1-16-20-13-14-29-21(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;1-16(2)20-8-7-9-21(17(3)4)24(20)28-23-11-6-5-10-22(23)27-25(28)18-12-14-19(26)15-13-18;/h4-7,9-14H,15H2,1-3H3;5-12,14-17H,1-4H3;/q2*-1;.
What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-2-(4-fluorobenzene-6-id-1-yl)benzimidazole;iridium;3-methyl-7-phenyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine?
1-[2,6-di(propan-2-yl)phenyl]-2-(4-fluorobenzene-6-id-1-yl)benzimidazole;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 988.21 g/mol, XLogP of 14.75, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-di(propan-2-yl)phenyl]-2-(4-fluorobenzene-6-id-1-yl)benzimidazole;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 169301122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).