1-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]-2-(9H-phenanthro[1,2-b][1]benzofuran-9-id-8-yl)benzimidazole;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium

C60H61IrN3OSi-2 — CID 167331803

IUPAC1-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]-2-(9H-phenanthro[1,2-b][1]benzofuran-9-id-8-yl)benzimidazole;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
SMILESCC(C)c1cc(C(C)(C)C)cc(C(C)C)c1-n1c(-c2[c-]cc3oc4c(ccc5c6ccccc6ccc54)c3c2)nc2ccccc21.[2H]C(C)(C)c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[Ir]
InChIInChI=1S/C43H39N2O.C17H22NSi.Ir/c1-25(2)34-23-29(43(5,6)7)24-35(26(3)4)40(34)45-38-15-11-10-14-37(38)44-42(45)28-17-21-39-36(22-28)33-20-19-31-30-13-9-8-12-27(30)16-18-32(31)41(33)46-39;1-13(2)15-11-16(14-9-7-6-8-10-14)18-12-17(15)19(3,4)5;/h8-16,18-26H,1-7H3;6-9,11-13H,1-5H3;/q2*-1;/i;13D;
InChIKeyVKIGTMYFPVAKOR-LTBAMTPYSA-N
MW1061.48 g/mol
LogP16.46
Rot. Bonds7

About 1-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]-2-(9H-phenanthro[1,2-b][1]benzofuran-9-id-8-yl)benzimidazole;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium

1-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]-2-(9H-phenanthro[1,2-b][1]benzofuran-9-id-8-yl)benzimidazole;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium (PubChem CID 167331803) has the molecular formula C60H61IrN3OSi-2 and a molecular weight of 1061.48 g/mol. Its IUPAC name is 1-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]-2-(9H-phenanthro[1,2-b][1]benzofuran-9-id-8-yl)benzimidazole;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium.

Molecular Properties

Compound Name1-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]-2-(9H-phenanthro[1,2-b][1]benzofuran-9-id-8-yl)benzimidazole;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
PubChem CID167331803
Molecular FormulaC60H61IrN3OSi-2
Molecular Weight1061.48 g/mol
Exact Mass1061.43
IUPAC Name1-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]-2-(9H-phenanthro[1,2-b][1]benzofuran-9-id-8-yl)benzimidazole;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
SMILESCC(C)c1cc(C(C)(C)C)cc(C(C)C)c1-n1c(-c2[c-]cc3oc4c(ccc5c6ccccc6ccc54)c3c2)nc2ccccc21.[2H]C(C)(C)c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[Ir]
InChIInChI=1S/C43H39N2O.C17H22NSi.Ir/c1-25(2)34-23-29(43(5,6)7)24-35(26(3)4)40(34)45-38-15-11-10-14-37(38)44-42(45)28-17-21-39-36(22-28)33-20-19-31-30-13-9-8-12-27(30)16-18-32(31)41(33)46-39;1-13(2)15-11-16(14-9-7-6-8-10-14)18-12-17(15)19(3,4)5;/h8-16,18-26H,1-7H3;6-9,11-13H,1-5H3;/q2*-1;/i;13D;
InChIKeyVKIGTMYFPVAKOR-LTBAMTPYSA-N
XLogP16.46
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001061.48
LogP ≤ 516.46
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

CID 156659672
CID 156659672
1-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]-2-[8-(3-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;[4-(2-deuteriopropan-2-yl)-6-(2H-naphthalen-2-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium
CID 156658912
CID 167332375
CID 167332375
6-tert-butyl-2-(3H-dibenzofuran-3-id-4-yl)-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazo[4,5-b]pyridine;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
CID 164825578
[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;2-methyl-8-[1-(2-phenylnaphthalen-1-yl)benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 156670916
2-(3H-dibenzofuran-3-id-4-yl)-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;[4-(3,3-dimethylpentan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
CID 156660679
CID 171461717
CID 171461717
[6-(3-tert-butylbenzene-6-id-1-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-3-pyridinyl]-trimethylsilane;2-(3H-dibenzofuran-3-id-2-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium
CID 156658690
[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;2-(3H-dibenzofuran-3-id-4-yl)-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazo[4,5-b]quinoxaline;iridium
CID 164826295
iridium;2-methyl-6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane
CID 156670158
8-[1-(2-tert-butyl-6-phenylphenyl)benzimidazol-2-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
CID 156667498
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;tetrakis([4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane);2-(3H-dibenzofuran-3-id-4-yl)-1-(2,4-diphenylphenyl)benzimidazole;2-(3H-dibenzofuran-3-id-4-yl)-1-(3,4,5-trideuterio-2,6-diphenylphenyl)benzimidazole;tetrakis(iridium)
CID 161253898

Frequently Asked Questions

What is the IUPAC name of 1-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]-2-(9H-phenanthro[1,2-b][1]benzofuran-9-id-8-yl)benzimidazole;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium?
The IUPAC name of 1-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]-2-(9H-phenanthro[1,2-b][1]benzofuran-9-id-8-yl)benzimidazole;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium (CID 167331803) is 1-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]-2-(9H-phenanthro[1,2-b][1]benzofuran-9-id-8-yl)benzimidazole;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium.
What is the SMILES notation for 1-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]-2-(9H-phenanthro[1,2-b][1]benzofuran-9-id-8-yl)benzimidazole;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium?
The canonical SMILES for 1-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]-2-(9H-phenanthro[1,2-b][1]benzofuran-9-id-8-yl)benzimidazole;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium is CC(C)c1cc(C(C)(C)C)cc(C(C)C)c1-n1c(-c2[c-]cc3oc4c(ccc5c6ccccc6ccc54)c3c2)nc2ccccc21.[2H]C(C)(C)c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[Ir].
What is the InChIKey of 1-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]-2-(9H-phenanthro[1,2-b][1]benzofuran-9-id-8-yl)benzimidazole;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium?
The InChIKey is VKIGTMYFPVAKOR-LTBAMTPYSA-N. The full InChI is InChI=1S/C43H39N2O.C17H22NSi.Ir/c1-25(2)34-23-29(43(5,6)7)24-35(26(3)4)40(34)45-38-15-11-10-14-37(38)44-42(45)28-17-21-39-36(22-28)33-20-19-31-30-13-9-8-12-27(30)16-18-32(31)41(33)46-39;1-13(2)15-11-16(14-9-7-6-8-10-14)18-12-17(15)19(3,4)5;/h8-16,18-26H,1-7H3;6-9,11-13H,1-5H3;/q2*-1;/i;13D;.
What are the key properties of 1-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]-2-(9H-phenanthro[1,2-b][1]benzofuran-9-id-8-yl)benzimidazole;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium?
1-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]-2-(9H-phenanthro[1,2-b][1]benzofuran-9-id-8-yl)benzimidazole;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium has a molecular weight of 1061.48 g/mol, XLogP of 16.46, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]-2-(9H-phenanthro[1,2-b][1]benzofuran-9-id-8-yl)benzimidazole;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium is sourced from PubChem (CID 167331803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).