1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;4-[4-(1-deuteriocyclopentyl)phenyl]-2-phenylpyridine;iridium

C47H45IrN3-2 — CID 166563942

IUPAC1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;4-[4-(1-deuteriocyclopentyl)phenyl]-2-phenylpyridine;iridium
SMILES[2H]C(C)(C)c1cccc(C([2H])(C)C)c1-n1c(-c2[c-]cccc2)nc2ccccc21.[2H]C1(c2ccc(-c3ccnc(-c4[c-]cccc4)c3)cc2)CCCC1.[Ir]
InChIInChI=1S/C25H25N2.C22H20N.Ir/c1-17(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;1-2-8-20(9-3-1)22-16-21(14-15-23-22)19-12-10-18(11-13-19)17-6-4-5-7-17;/h5-11,13-18H,1-4H3;1-3,8,10-17H,4-7H2;/q2*-1;/i17D,18D;17D;
InChIKeyAXOOJXCKWGGZAN-BJEMTXDESA-N
MW847.13 g/mol
LogP12.61
Rot. Bonds7

About 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;4-[4-(1-deuteriocyclopentyl)phenyl]-2-phenylpyridine;iridium

1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;4-[4-(1-deuteriocyclopentyl)phenyl]-2-phenylpyridine;iridium (PubChem CID 166563942) has the molecular formula C47H45IrN3-2 and a molecular weight of 847.13 g/mol. Its IUPAC name is 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;4-[4-(1-deuteriocyclopentyl)phenyl]-2-phenylpyridine;iridium.

Molecular Properties

Compound Name1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;4-[4-(1-deuteriocyclopentyl)phenyl]-2-phenylpyridine;iridium
PubChem CID166563942
Molecular FormulaC47H45IrN3-2
Molecular Weight847.13 g/mol
Exact Mass847.34
IUPAC Name1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;4-[4-(1-deuteriocyclopentyl)phenyl]-2-phenylpyridine;iridium
SMILES[2H]C(C)(C)c1cccc(C([2H])(C)C)c1-n1c(-c2[c-]cccc2)nc2ccccc21.[2H]C1(c2ccc(-c3ccnc(-c4[c-]cccc4)c3)cc2)CCCC1.[Ir]
InChIInChI=1S/C25H25N2.C22H20N.Ir/c1-17(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;1-2-8-20(9-3-1)22-16-21(14-15-23-22)19-12-10-18(11-13-19)17-6-4-5-7-17;/h5-11,13-18H,1-4H3;1-3,8,10-17H,4-7H2;/q2*-1;/i17D,18D;17D;
InChIKeyAXOOJXCKWGGZAN-BJEMTXDESA-N
XLogP12.61
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.13
LogP ≤ 512.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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;4-(4-tert-butylphenyl)-2-phenylpyridine;iridium
CID 166563934
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]-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;2-(3H-dibenzofuran-3-id-4-yl)-4-[4-(1,1-dideuterio-2-methylpropyl)phenyl]pyridine;iridium
CID 166564107
4,5-dimethyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole;iridium
CID 140599983
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
4-[4-[4-(1-deuteriocyclohexyl)phenyl]phenyl]-2-phenylpyridine;4-[4-(1-deuteriocyclohexyl)phenyl]-2-phenylpyridine;pentakis(iridium(3+));tris(2-[3-(4-methylphenyl)benzene-6-id-1-yl]pyridine);2-[3-[4-(4-methylphenyl)phenyl]benzene-6-id-1-yl]pyridine;tris(4-(4-methylphenyl)-2-phenylpyridine);2-[3-(4-phenylphenyl)benzene-6-id-1-yl]pyridine;pentakis(2-phenylpyridine)
CID 161113243
[4-[cyclohexyl(dideuterio)methyl]-6-phenyl-3-pyridinyl]-trimethylsilane;2-(9,9-dimethyl-6-phenyl-2H-fluoren-2-id-3-yl)-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;iridium
CID 167355613
iridium;5-phenyl-2-phenyl-1-(2-propan-2-ylphenyl)benzimidazole;2-phenylpyridine
CID 153426870
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
1-(2,6-diphenylphenyl)-5-phenyl-2-phenylbenzimidazole;iridium;2-phenylpyridine
CID 153426888
iridium;1-[4-(4-phenylcyclohexyl)-2,6-di(propan-2-yl)phenyl]-2-(3H-triphenylen-3-id-2-yl)benzimidazole;2-phenylpyridine
CID 164750060

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;4-[4-(1-deuteriocyclopentyl)phenyl]-2-phenylpyridine;iridium?
The IUPAC name of 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;4-[4-(1-deuteriocyclopentyl)phenyl]-2-phenylpyridine;iridium (CID 166563942) is 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;4-[4-(1-deuteriocyclopentyl)phenyl]-2-phenylpyridine;iridium.
What is the SMILES notation for 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;4-[4-(1-deuteriocyclopentyl)phenyl]-2-phenylpyridine;iridium?
The canonical SMILES for 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;4-[4-(1-deuteriocyclopentyl)phenyl]-2-phenylpyridine;iridium is [2H]C(C)(C)c1cccc(C([2H])(C)C)c1-n1c(-c2[c-]cccc2)nc2ccccc21.[2H]C1(c2ccc(-c3ccnc(-c4[c-]cccc4)c3)cc2)CCCC1.[Ir].
What is the InChIKey of 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;4-[4-(1-deuteriocyclopentyl)phenyl]-2-phenylpyridine;iridium?
The InChIKey is AXOOJXCKWGGZAN-BJEMTXDESA-N. The full InChI is InChI=1S/C25H25N2.C22H20N.Ir/c1-17(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;1-2-8-20(9-3-1)22-16-21(14-15-23-22)19-12-10-18(11-13-19)17-6-4-5-7-17;/h5-11,13-18H,1-4H3;1-3,8,10-17H,4-7H2;/q2*-1;/i17D,18D;17D;.
What are the key properties of 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;4-[4-(1-deuteriocyclopentyl)phenyl]-2-phenylpyridine;iridium?
1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;4-[4-(1-deuteriocyclopentyl)phenyl]-2-phenylpyridine;iridium has a molecular weight of 847.13 g/mol, XLogP of 12.61, 7 rotatable bonds, 0 hydrogen bond donors, and 3 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-deuteriocyclopentyl)phenyl]-2-phenylpyridine;iridium is sourced from PubChem (CID 166563942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).