1-[4-(1,8-dimethyl-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl)-2,6-di(propan-2-yl)phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane

C65H63IrN3OSi-2 — CID 176865625

IUPAC1-[4-(1,8-dimethyl-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl)-2,6-di(propan-2-yl)phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
SMILESCC(C)c1cc(-c2cccc3c2C2(C)CCC3(C)CC2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc(-c4ccccc4)ccc23)nc2ccccc21.C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[Ir]
InChIInChI=1S/C51H47N2O.C14H16NSi.Ir/c1-31(2)40-28-35(36-16-13-19-42-46(36)51(6)26-24-50(42,5)25-27-51)29-41(32(3)4)47(40)53-44-21-11-10-20-43(44)52-49(53)39-18-12-17-38-37-23-22-34(30-45(37)54-48(38)39)33-14-8-7-9-15-33;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h7-17,19-23,28-32H,24-27H2,1-6H3;4-7,9-11H,1-3H3;/q2*-1;
InChIKeyCOBMBKBVMHDVCB-UHFFFAOYSA-N
MW1122.54 g/mol
LogP17.17
Rot. Bonds8

About 1-[4-(1,8-dimethyl-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl)-2,6-di(propan-2-yl)phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane

1-[4-(1,8-dimethyl-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl)-2,6-di(propan-2-yl)phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane (PubChem CID 176865625) has the molecular formula C65H63IrN3OSi-2 and a molecular weight of 1122.54 g/mol. Its IUPAC name is 1-[4-(1,8-dimethyl-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl)-2,6-di(propan-2-yl)phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane.

Molecular Properties

Compound Name1-[4-(1,8-dimethyl-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl)-2,6-di(propan-2-yl)phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
PubChem CID176865625
Molecular FormulaC65H63IrN3OSi-2
Molecular Weight1122.54 g/mol
Exact Mass1122.44
IUPAC Name1-[4-(1,8-dimethyl-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl)-2,6-di(propan-2-yl)phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
SMILESCC(C)c1cc(-c2cccc3c2C2(C)CCC3(C)CC2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc(-c4ccccc4)ccc23)nc2ccccc21.C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[Ir]
InChIInChI=1S/C51H47N2O.C14H16NSi.Ir/c1-31(2)40-28-35(36-16-13-19-42-46(36)51(6)26-24-50(42,5)25-27-51)29-41(32(3)4)47(40)53-44-21-11-10-20-43(44)52-49(53)39-18-12-17-38-37-23-22-34(30-45(37)54-48(38)39)33-14-8-7-9-15-33;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h7-17,19-23,28-32H,24-27H2,1-6H3;4-7,9-11H,1-3H3;/q2*-1;
InChIKeyCOBMBKBVMHDVCB-UHFFFAOYSA-N
XLogP17.17
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001122.54
LogP ≤ 517.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[4-(1,8-dimethyl-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl)-2,6-di(propan-2-yl)phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane with MolForge

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Related Compounds

iridium(3+);2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;bis(trimethyl-(6-phenyl-3-pyridinyl)silane)
CID 171052103
2-(3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 156658093
1-[4-[4-(1,1-dimethylsilinan-4-yl)phenyl]-2,6-di(propan-2-yl)phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 176802794
iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine
CID 167388197
2-[7-(2,6-dimethylphenyl)-3H-dibenzofuran-3-id-4-yl]-1-(2,6-diphenylphenyl)benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 167332821
1-(2-tert-butyl-6-phenylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;1-(4-tert-butyl-2-phenylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;2-(3H-dibenzofuran-3-id-4-yl)-1-(2,4-diphenylphenyl)benzimidazole;2-(3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;tetrakis(iridium);tetrakis(trimethyl-(6-phenyl-3-pyridinyl)silane)
CID 163811245
iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;trimethyl-[6-[6-(trideuteriomethyl)-2H-pyridin-2-id-3-yl]-3-pyridinyl]silane
CID 169300796
2-(3H-dibenzofuran-3-id-4-yl)-1-(2,5-diphenylphenyl)benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 156658677
CID 176823422
CID 176823422
2-(3H-dibenzofuran-3-id-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;2-phenylpyridine
CID 167387978
CID 172542951
CID 172542951
4-(2-deuteriopropan-2-yl)-2-phenylpyridine;iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 170941238

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,8-dimethyl-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl)-2,6-di(propan-2-yl)phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?
The IUPAC name of 1-[4-(1,8-dimethyl-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl)-2,6-di(propan-2-yl)phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane (CID 176865625) is 1-[4-(1,8-dimethyl-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl)-2,6-di(propan-2-yl)phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane.
What is the SMILES notation for 1-[4-(1,8-dimethyl-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl)-2,6-di(propan-2-yl)phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?
The canonical SMILES for 1-[4-(1,8-dimethyl-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl)-2,6-di(propan-2-yl)phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane is CC(C)c1cc(-c2cccc3c2C2(C)CCC3(C)CC2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc(-c4ccccc4)ccc23)nc2ccccc21.C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[Ir].
What is the InChIKey of 1-[4-(1,8-dimethyl-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl)-2,6-di(propan-2-yl)phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?
The InChIKey is COBMBKBVMHDVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H47N2O.C14H16NSi.Ir/c1-31(2)40-28-35(36-16-13-19-42-46(36)51(6)26-24-50(42,5)25-27-51)29-41(32(3)4)47(40)53-44-21-11-10-20-43(44)52-49(53)39-18-12-17-38-37-23-22-34(30-45(37)54-48(38)39)33-14-8-7-9-15-33;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h7-17,19-23,28-32H,24-27H2,1-6H3;4-7,9-11H,1-3H3;/q2*-1;.
What are the key properties of 1-[4-(1,8-dimethyl-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl)-2,6-di(propan-2-yl)phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?
1-[4-(1,8-dimethyl-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl)-2,6-di(propan-2-yl)phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane has a molecular weight of 1122.54 g/mol, XLogP of 17.17, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,8-dimethyl-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl)-2,6-di(propan-2-yl)phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane is sourced from PubChem (CID 176865625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).