2-(2,7-dimethyl-9H-phenanthro[1,2-b][1]benzothiol-9-id-10-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;trimethyl-[6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]germane

C67H59GeIrN3S-2 — CID 177263344

IUPAC2-(2,7-dimethyl-9H-phenanthro[1,2-b][1]benzothiol-9-id-10-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;trimethyl-[6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]germane
SMILESC[Ge](C)(C)c1ccc(-c2[c-]ccc(-c3ccccc3)c2)nc1.Cc1ccc2c(ccc3c2ccc2c3sc3c(-c4nc5ccccc5n4-c4c(C(C)C)cc(-c5ccccc5)cc4C(C)C)[c-]cc(C)c32)c1.[Ir]
InChIInChI=1S/C47H39N2S.C20H20GeN.Ir/c1-27(2)39-25-33(31-12-8-7-9-13-31)26-40(28(3)4)44(39)49-42-15-11-10-14-41(42)48-47(49)38-20-17-30(6)43-37-23-22-35-34-19-16-29(5)24-32(34)18-21-36(35)45(37)50-46(38)43;1-21(2,3)19-12-13-20(22-15-19)18-11-7-10-17(14-18)16-8-5-4-6-9-16;/h7-19,21-28H,1-6H3;4-10,12-15H,1-3H3;/q2*-1;
InChIKeyRONNVTKEZSQTIH-UHFFFAOYSA-N
MW1203.12 g/mol
LogP18.46
Rot. Bonds8

About 2-(2,7-dimethyl-9H-phenanthro[1,2-b][1]benzothiol-9-id-10-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;trimethyl-[6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]germane

2-(2,7-dimethyl-9H-phenanthro[1,2-b][1]benzothiol-9-id-10-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;trimethyl-[6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]germane (PubChem CID 177263344) has the molecular formula C67H59GeIrN3S-2 and a molecular weight of 1203.12 g/mol. Its IUPAC name is 2-(2,7-dimethyl-9H-phenanthro[1,2-b][1]benzothiol-9-id-10-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;trimethyl-[6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]germane.

Molecular Properties

Compound Name2-(2,7-dimethyl-9H-phenanthro[1,2-b][1]benzothiol-9-id-10-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;trimethyl-[6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]germane
PubChem CID177263344
Molecular FormulaC67H59GeIrN3S-2
Molecular Weight1203.12 g/mol
Exact Mass1204.33
IUPAC Name2-(2,7-dimethyl-9H-phenanthro[1,2-b][1]benzothiol-9-id-10-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;trimethyl-[6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]germane
SMILESC[Ge](C)(C)c1ccc(-c2[c-]ccc(-c3ccccc3)c2)nc1.Cc1ccc2c(ccc3c2ccc2c3sc3c(-c4nc5ccccc5n4-c4c(C(C)C)cc(-c5ccccc5)cc4C(C)C)[c-]cc(C)c32)c1.[Ir]
InChIInChI=1S/C47H39N2S.C20H20GeN.Ir/c1-27(2)39-25-33(31-12-8-7-9-13-31)26-40(28(3)4)44(39)49-42-15-11-10-14-41(42)48-47(49)38-20-17-30(6)43-37-23-22-35-34-19-16-29(5)24-32(34)18-21-36(35)45(37)50-46(38)43;1-21(2,3)19-12-13-20(22-15-19)18-11-7-10-17(14-18)16-8-5-4-6-9-16;/h7-19,21-28H,1-6H3;4-10,12-15H,1-3H3;/q2*-1;
InChIKeyRONNVTKEZSQTIH-UHFFFAOYSA-N
XLogP18.46
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001203.12
LogP ≤ 518.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[1-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane
CID 156660240
1-(2,6-dimethyl-4-phenylphenyl)-2-[3-[4-(trideuteriomethyl)phenyl]-9H-naphtho[1,2-b][1]benzothiol-9-id-10-yl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 156659921
iridium;2-(9H-phenanthro[1,2-b][1]benzothiol-9-id-8-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane
CID 156659595
iridium;2-methyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane
CID 156671776
2-(6,9-dimethyl-3H-dibenzothiophen-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;[4-(2,2-dimethylpropyl)-6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylgermane;iridium
CID 162776812
1-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]-2-[7-(4-phenylphenyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 156658506
2-[dideuterio(phenyl)methyl]-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 156670824
iridium;2-methyl-6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[3,2-b]pyridin-7-ide;trimethyl-[6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]germane
CID 166499318
2-(3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane
CID 156657668
1-[2,6-di(propan-2-yl)phenyl]-2-(9H-phenanthro[1,2-b][1]benzothiol-9-id-10-yl)benzimidazole;iridium;trimethyl-[4-(trideuteriomethyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane
CID 167356357
[6-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylgermane;iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 170537757
iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[8-(trideuteriomethyl)-3H-dibenzofuran-3-id-2-yl]benzimidazole;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane
CID 156657605

Frequently Asked Questions

What is the IUPAC name of 2-(2,7-dimethyl-9H-phenanthro[1,2-b][1]benzothiol-9-id-10-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;trimethyl-[6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]germane?
The IUPAC name of 2-(2,7-dimethyl-9H-phenanthro[1,2-b][1]benzothiol-9-id-10-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;trimethyl-[6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]germane (CID 177263344) is 2-(2,7-dimethyl-9H-phenanthro[1,2-b][1]benzothiol-9-id-10-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;trimethyl-[6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]germane.
What is the SMILES notation for 2-(2,7-dimethyl-9H-phenanthro[1,2-b][1]benzothiol-9-id-10-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;trimethyl-[6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]germane?
The canonical SMILES for 2-(2,7-dimethyl-9H-phenanthro[1,2-b][1]benzothiol-9-id-10-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;trimethyl-[6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]germane is C[Ge](C)(C)c1ccc(-c2[c-]ccc(-c3ccccc3)c2)nc1.Cc1ccc2c(ccc3c2ccc2c3sc3c(-c4nc5ccccc5n4-c4c(C(C)C)cc(-c5ccccc5)cc4C(C)C)[c-]cc(C)c32)c1.[Ir].
What is the InChIKey of 2-(2,7-dimethyl-9H-phenanthro[1,2-b][1]benzothiol-9-id-10-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;trimethyl-[6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]germane?
The InChIKey is RONNVTKEZSQTIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H39N2S.C20H20GeN.Ir/c1-27(2)39-25-33(31-12-8-7-9-13-31)26-40(28(3)4)44(39)49-42-15-11-10-14-41(42)48-47(49)38-20-17-30(6)43-37-23-22-35-34-19-16-29(5)24-32(34)18-21-36(35)45(37)50-46(38)43;1-21(2,3)19-12-13-20(22-15-19)18-11-7-10-17(14-18)16-8-5-4-6-9-16;/h7-19,21-28H,1-6H3;4-10,12-15H,1-3H3;/q2*-1;.
What are the key properties of 2-(2,7-dimethyl-9H-phenanthro[1,2-b][1]benzothiol-9-id-10-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;trimethyl-[6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]germane?
2-(2,7-dimethyl-9H-phenanthro[1,2-b][1]benzothiol-9-id-10-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;trimethyl-[6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]germane has a molecular weight of 1203.12 g/mol, XLogP of 18.46, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,7-dimethyl-9H-phenanthro[1,2-b][1]benzothiol-9-id-10-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;trimethyl-[6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]germane is sourced from PubChem (CID 177263344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).