1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-(12,12-dimethyl-9H-fluoreno[1,2-b][1]benzofuran-9-id-10-yl)pyridine;iridium

C62H57IrN3O-2 — CID 166043997

IUPAC1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-(12,12-dimethyl-9H-fluoreno[1,2-b][1]benzofuran-9-id-10-yl)pyridine;iridium
SMILES[2H]C(C)(C)c1cccc(C([2H])(C)C)c1-n1c(-c2[c-]cccc2)nc2ccccc21.[2H]C([2H])(c1ccc(-c2ccnc(-c3[c-]ccc4c3oc3c5c(ccc34)-c3ccccc3C5(C)C)c2)cc1)C(C)(C)C.[Ir]
InChIInChI=1S/C37H32NO.C25H25N2.Ir/c1-36(2,3)22-23-13-15-24(16-14-23)25-19-20-38-32(21-25)30-11-8-10-28-29-18-17-27-26-9-6-7-12-31(26)37(4,5)33(27)35(29)39-34(28)30;1-17(2)20-13-10-14-21(18(3)4)24(20)27-23-16-9-8-15-22(23)26-25(27)19-11-6-5-7-12-19;/h6-10,12-21H,22H2,1-5H3;5-11,13-18H,1-4H3;/q2*-1;/i22D2;17D,18D;
InChIKeyNYADDELTOQYHKJ-OGSZWUFVSA-N
MW1056.40 g/mol
LogP16.75
Rot. Bonds7

About 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-(12,12-dimethyl-9H-fluoreno[1,2-b][1]benzofuran-9-id-10-yl)pyridine;iridium

1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-(12,12-dimethyl-9H-fluoreno[1,2-b][1]benzofuran-9-id-10-yl)pyridine;iridium (PubChem CID 166043997) has the molecular formula C62H57IrN3O-2 and a molecular weight of 1056.40 g/mol. Its IUPAC name is 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-(12,12-dimethyl-9H-fluoreno[1,2-b][1]benzofuran-9-id-10-yl)pyridine;iridium.

Molecular Properties

Compound Name1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-(12,12-dimethyl-9H-fluoreno[1,2-b][1]benzofuran-9-id-10-yl)pyridine;iridium
PubChem CID166043997
Molecular FormulaC62H57IrN3O-2
Molecular Weight1056.40 g/mol
Exact Mass1056.44
IUPAC Name1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-(12,12-dimethyl-9H-fluoreno[1,2-b][1]benzofuran-9-id-10-yl)pyridine;iridium
SMILES[2H]C(C)(C)c1cccc(C([2H])(C)C)c1-n1c(-c2[c-]cccc2)nc2ccccc21.[2H]C([2H])(c1ccc(-c2ccnc(-c3[c-]ccc4c3oc3c5c(ccc34)-c3ccccc3C5(C)C)c2)cc1)C(C)(C)C.[Ir]
InChIInChI=1S/C37H32NO.C25H25N2.Ir/c1-36(2,3)22-23-13-15-24(16-14-23)25-19-20-38-32(21-25)30-11-8-10-28-29-18-17-27-26-9-6-7-12-31(26)37(4,5)33(27)35(29)39-34(28)30;1-17(2)20-13-10-14-21(18(3)4)24(20)27-23-16-9-8-15-22(23)26-25(27)19-11-6-5-7-12-19;/h6-10,12-21H,22H2,1-5H3;5-11,13-18H,1-4H3;/q2*-1;/i22D2;17D,18D;
InChIKeyNYADDELTOQYHKJ-OGSZWUFVSA-N
XLogP16.75
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001056.40
LogP ≤ 516.75
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

1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;2-(3H-dibenzofuran-3-id-4-yl)-4-[4-(1,1-dideuterio-2-methylpropyl)phenyl]pyridine;iridium
CID 166564107
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole;iridium
CID 170546330
1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;[4-[2-(3H-dibenzofuran-3-id-4-yl)-4-pyridinyl]phenyl]-trimethylsilane;iridium
CID 166563836
1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-[7-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium;2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 168843043
1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-6-phenyl-2-phenylbenzimidazole;5-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium
CID 166564078
1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;4-(4-tert-butylphenyl)-2-phenylpyridine;iridium
CID 166563934
5-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(3-phenyl-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)benzimidazole
CID 171051555
8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide-2-carbonitrile;iridium;trimethyl-[4-(2-phenylbenzimidazol-1-yl)-3,5-di(propan-2-yl)phenyl]germane
CID 170521568
1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;4-[4-(1-deuteriocyclopentyl)phenyl]-2-phenylpyridine;iridium
CID 166563942
5-(1,1-dideuterio-2,2-dimethylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;1-[2,6-di(propan-2-yl)phenyl]-2-[7-[4-phenyl-2,6-di(propan-2-yl)phenyl]-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium
CID 164760406
iridium;2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine
CID 167388065
1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;2-(3H-dibenzofuran-3-id-4-yl)-5-(4-fluorophenyl)pyridine;iridium
CID 166564111

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-(12,12-dimethyl-9H-fluoreno[1,2-b][1]benzofuran-9-id-10-yl)pyridine;iridium?
The IUPAC name of 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-(12,12-dimethyl-9H-fluoreno[1,2-b][1]benzofuran-9-id-10-yl)pyridine;iridium (CID 166043997) is 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-(12,12-dimethyl-9H-fluoreno[1,2-b][1]benzofuran-9-id-10-yl)pyridine;iridium.
What is the SMILES notation for 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-(12,12-dimethyl-9H-fluoreno[1,2-b][1]benzofuran-9-id-10-yl)pyridine;iridium?
The canonical SMILES for 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-(12,12-dimethyl-9H-fluoreno[1,2-b][1]benzofuran-9-id-10-yl)pyridine;iridium is [2H]C(C)(C)c1cccc(C([2H])(C)C)c1-n1c(-c2[c-]cccc2)nc2ccccc21.[2H]C([2H])(c1ccc(-c2ccnc(-c3[c-]ccc4c3oc3c5c(ccc34)-c3ccccc3C5(C)C)c2)cc1)C(C)(C)C.[Ir].
What is the InChIKey of 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-(12,12-dimethyl-9H-fluoreno[1,2-b][1]benzofuran-9-id-10-yl)pyridine;iridium?
The InChIKey is NYADDELTOQYHKJ-OGSZWUFVSA-N. The full InChI is InChI=1S/C37H32NO.C25H25N2.Ir/c1-36(2,3)22-23-13-15-24(16-14-23)25-19-20-38-32(21-25)30-11-8-10-28-29-18-17-27-26-9-6-7-12-31(26)37(4,5)33(27)35(29)39-34(28)30;1-17(2)20-13-10-14-21(18(3)4)24(20)27-23-16-9-8-15-22(23)26-25(27)19-11-6-5-7-12-19;/h6-10,12-21H,22H2,1-5H3;5-11,13-18H,1-4H3;/q2*-1;/i22D2;17D,18D;.
What are the key properties of 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-(12,12-dimethyl-9H-fluoreno[1,2-b][1]benzofuran-9-id-10-yl)pyridine;iridium?
1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-(12,12-dimethyl-9H-fluoreno[1,2-b][1]benzofuran-9-id-10-yl)pyridine;iridium has a molecular weight of 1056.40 g/mol, XLogP of 16.75, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-(12,12-dimethyl-9H-fluoreno[1,2-b][1]benzofuran-9-id-10-yl)pyridine;iridium is sourced from PubChem (CID 166043997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).