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

C45H41F3IrN4SSi-2 — CID 156671742

IUPAC6-[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
SMILESCC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]ccc3c2sc2cc(C(F)(F)F)ncc23)nc2ccccc21.C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[Ir]
InChIInChI=1S/C31H25F3N3S.C14H16NSi.Ir/c1-17(2)19-9-7-10-20(18(3)4)28(19)37-25-14-6-5-13-24(25)36-30(37)22-12-8-11-21-23-16-35-27(31(32,33)34)15-26(23)38-29(21)22;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h5-11,13-18H,1-4H3;4-7,9-11H,1-3H3;/q2*-1;
InChIKeyZCYZQESOQVJLJB-UHFFFAOYSA-N
MW947.21 g/mol
LogP12.61
Rot. Bonds6

About 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

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 (PubChem CID 156671742) has the molecular formula C45H41F3IrN4SSi-2 and a molecular weight of 947.21 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[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
PubChem CID156671742
Molecular FormulaC45H41F3IrN4SSi-2
Molecular Weight947.21 g/mol
Exact Mass947.24
IUPAC Name6-[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
SMILESCC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]ccc3c2sc2cc(C(F)(F)F)ncc23)nc2ccccc21.C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[Ir]
InChIInChI=1S/C31H25F3N3S.C14H16NSi.Ir/c1-17(2)19-9-7-10-20(18(3)4)28(19)37-25-14-6-5-13-24(25)36-30(37)22-12-8-11-21-23-16-35-27(31(32,33)34)15-26(23)38-29(21)22;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h5-11,13-18H,1-4H3;4-7,9-11H,1-3H3;/q2*-1;
InChIKeyZCYZQESOQVJLJB-UHFFFAOYSA-N
XLogP12.61
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500947.21
LogP ≤ 512.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

2-[[1-[4,4-Bis(4-fluorophenyl)butyl]piperidin-4-yl]methyl]-3-(thiophen-2-ylmethyl)imidazo[4,5-b]pyridine
CID 14013470
US11420958, Ex. No. 343
CID 151649400
3-(1-Benzothiophen-2-ylmethyl)-2-ethyl-4-methyl-6-[1-(3-methylimidazol-4-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinoline
CID 129131680
2-[3-Ethylsulfanyl-6-(1-methylindol-3-yl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
CID 130251165
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
2-[2-[4-[2-[5-[4-(1H-benzimidazol-2-yl)-2-pyridinyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-4-pyridinyl]-1H-benzimidazole
CID 141046401
6-[1-[5-(1-Benzothiophen-2-yl)imidazo[4,5-b]pyrazin-3-yl]ethyl]-7-fluoroquinoline
CID 141370260
6-[1-[5-(1-Benzothiophen-2-yl)imidazo[4,5-b]pyrazin-3-yl]ethyl]-5,7-difluoroquinoline
CID 141370342
Ethane;6-(1-phenylbenzimidazol-4-yl)-9-[5-[6-(trifluoromethyl)dibenzothiophen-2-yl]-3-pyridinyl]carbazole-3-carbonitrile
CID 145193471
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]ccc3c2sc2cc(C(F)(F)F)ncc23)nc2ccccc21.C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[Ir].
What is the InChIKey of 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?
The InChIKey is ZCYZQESOQVJLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F3N3S.C14H16NSi.Ir/c1-17(2)19-9-7-10-20(18(3)4)28(19)37-25-14-6-5-13-24(25)36-30(37)22-12-8-11-21-23-16-35-27(31(32,33)34)15-26(23)38-29(21)22;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h5-11,13-18H,1-4H3;4-7,9-11H,1-3H3;/q2*-1;.
What are the key properties of 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?
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 has a molecular weight of 947.21 g/mol, XLogP of 12.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156671742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).