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

C49H35F3IrN4SSi-2 — CID 156671773

IUPACiridium;10-[1-(2-phenylphenyl)benzimidazol-2-yl]-7-(trifluoromethyl)-9H-[1]benzothiolo[3,2-c]isoquinolin-9-ide;trimethyl-(6-phenyl-3-pyridinyl)silane
SMILESC[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.FC(F)(F)c1c[c-]c(-c2nc3ccccc3n2-c2ccccc2-c2ccccc2)c2sc3c4ccccc4cnc3c12.[Ir]
InChIInChI=1S/C35H19F3N3S.C14H16NSi.Ir/c36-35(37,38)26-19-18-25(32-30(26)31-33(42-32)24-14-5-4-12-22(24)20-39-31)34-40-27-15-7-9-17-29(27)41(34)28-16-8-6-13-23(28)21-10-2-1-3-11-21;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h1-17,19-20H;4-7,9-11H,1-3H3;/q2*-1;
InChIKeyHJNYOOQVRGOZQE-UHFFFAOYSA-N
MW989.21 g/mol
LogP13.19
Rot. Bonds5

About 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

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 (PubChem CID 156671773) has the molecular formula C49H35F3IrN4SSi-2 and a molecular weight of 989.21 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameiridium;10-[1-(2-phenylphenyl)benzimidazol-2-yl]-7-(trifluoromethyl)-9H-[1]benzothiolo[3,2-c]isoquinolin-9-ide;trimethyl-(6-phenyl-3-pyridinyl)silane
PubChem CID156671773
Molecular FormulaC49H35F3IrN4SSi-2
Molecular Weight989.21 g/mol
Exact Mass989.19
IUPAC Nameiridium;10-[1-(2-phenylphenyl)benzimidazol-2-yl]-7-(trifluoromethyl)-9H-[1]benzothiolo[3,2-c]isoquinolin-9-ide;trimethyl-(6-phenyl-3-pyridinyl)silane
SMILESC[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.FC(F)(F)c1c[c-]c(-c2nc3ccccc3n2-c2ccccc2-c2ccccc2)c2sc3c4ccccc4cnc3c12.[Ir]
InChIInChI=1S/C35H19F3N3S.C14H16NSi.Ir/c36-35(37,38)26-19-18-25(32-30(26)31-33(42-32)24-14-5-4-12-22(24)20-39-31)34-40-27-15-7-9-17-29(27)41(34)28-16-8-6-13-23(28)21-10-2-1-3-11-21;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h1-17,19-20H;4-7,9-11H,1-3H3;/q2*-1;
InChIKeyHJNYOOQVRGOZQE-UHFFFAOYSA-N
XLogP13.19
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500989.21
LogP ≤ 513.19
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'}

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Related Compounds

CID 59358710
CID 59358710
CID 59358881
CID 59358881
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
7-carbazol-9-yl-10H-imidazo[2,1-a]isoquinolin-10-ide;7-indol-1-yl-10H-imidazo[2,1-a]isoquinolin-10-ide;pentakis(iridium);7-(5-methylthiophen-2-yl)-10H-imidazo[2,1-a]isoquinolin-10-ide;7-(9-phenylcarbazol-3-yl)-10H-imidazo[2,1-a]isoquinolin-10-ide;3-[2-(trifluoromethyl)phenyl]-10H-imidazo[2,1-a]isoquinolin-10-ide
CID 158035796
CID 161052251
CID 161052251
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
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
1-(2,6-Dimethylphenyl)-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 169301247
5-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;8-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;iridium
CID 171051776
2-[5-(1,1-difluoro-2-methylpropyl)-2H-1-benzothiophen-2-id-3-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]germane
CID 172076623

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.FC(F)(F)c1c[c-]c(-c2nc3ccccc3n2-c2ccccc2-c2ccccc2)c2sc3c4ccccc4cnc3c12.[Ir].
What is the InChIKey of 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?
The InChIKey is HJNYOOQVRGOZQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H19F3N3S.C14H16NSi.Ir/c36-35(37,38)26-19-18-25(32-30(26)31-33(42-32)24-14-5-4-12-22(24)20-39-31)34-40-27-15-7-9-17-29(27)41(34)28-16-8-6-13-23(28)21-10-2-1-3-11-21;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h1-17,19-20H;4-7,9-11H,1-3H3;/q2*-1;.
What are the key properties of 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?
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 has a molecular weight of 989.21 g/mol, XLogP of 13.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156671773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).