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

C55H51GeIrN3S-2 — CID 167356357

IUPAC1-[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
SMILESCC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]ccc3c2sc2c3ccc3c4ccccc4ccc32)nc2ccccc21.[2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])([2H])[2H])c([Ge](C)(C)C)cn2)cc1.[Ir]
InChIInChI=1S/C39H31N2S.C16H20GeN.Ir/c1-23(2)26-13-9-14-27(24(3)4)36(26)41-35-18-8-7-17-34(35)40-39(41)33-16-10-15-30-32-22-21-29-28-12-6-5-11-25(28)19-20-31(29)37(32)42-38(30)33;1-12-6-8-14(9-7-12)16-10-13(2)15(11-18-16)17(3,4)5;/h5-15,17-24H,1-4H3;6-8,10-11H,1-5H3;/q2*-1;/i;1D3,2D3;
InChIKeyFRCCGOOCPQRTQS-RUHQGNAASA-N
MW1056.96 g/mol
LogP15.12
Rot. Bonds8

About 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

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 (PubChem CID 167356357) has the molecular formula C55H51GeIrN3S-2 and a molecular weight of 1056.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID167356357
Molecular FormulaC55H51GeIrN3S-2
Molecular Weight1056.96 g/mol
Exact Mass1058.30
IUPAC Name1-[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
SMILESCC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]ccc3c2sc2c3ccc3c4ccccc4ccc32)nc2ccccc21.[2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])([2H])[2H])c([Ge](C)(C)C)cn2)cc1.[Ir]
InChIInChI=1S/C39H31N2S.C16H20GeN.Ir/c1-23(2)26-13-9-14-27(24(3)4)36(26)41-35-18-8-7-17-34(35)40-39(41)33-16-10-15-30-32-22-21-29-28-12-6-5-11-25(28)19-20-31(29)37(32)42-38(30)33;1-12-6-8-14(9-7-12)16-10-13(2)15(11-18-16)17(3,4)5;/h5-15,17-24H,1-4H3;6-8,10-11H,1-5H3;/q2*-1;/i;1D3,2D3;
InChIKeyFRCCGOOCPQRTQS-RUHQGNAASA-N
XLogP15.12
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001056.96
LogP ≤ 515.12
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

CID 156660649
CID 156660649
[4-(2-deuteriopropan-2-yl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;2-(3H-dibenzothiophen-3-id-4-yl)-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;iridium
CID 156658037
2-(3H-dibenzothiophen-3-id-4-yl)-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;2-phenyl-4,5-bis(trideuteriomethyl)pyridine
CID 176784462
iridium;1-[4-methyl-2,6-di(propan-2-yl)phenyl]-2-[7-(3-phenylphenyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;trimethyl-[4-(trideuteriomethyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane
CID 156660902
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
1-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]-2-[7-(4-phenylphenyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;iridium
CID 167355538
CID 156657486
CID 156657486
[4-(2-deuteriopropan-2-yl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;2-(3H-dibenzothiophen-3-id-4-yl)-1-(2,6-dimethylphenyl)benzimidazole;iridium
CID 156660402
2-(3H-dibenzofuran-3-id-4-yl)-4,5-bis(trideuteriomethyl)pyridine;1-[2,6-di(propan-2-yl)phenyl]-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]benzimidazole;iridium
CID 177076015
[4-(2-deuteriopropan-2-yl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;2-(3H-dibenzothiophen-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium
CID 156660834
2-(3H-dibenzothiophen-3-id-2-yl)-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane
CID 156659530

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]ccc3c2sc2c3ccc3c4ccccc4ccc32)nc2ccccc21.[2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])([2H])[2H])c([Ge](C)(C)C)cn2)cc1.[Ir].
What is the InChIKey of 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?
The InChIKey is FRCCGOOCPQRTQS-RUHQGNAASA-N. The full InChI is InChI=1S/C39H31N2S.C16H20GeN.Ir/c1-23(2)26-13-9-14-27(24(3)4)36(26)41-35-18-8-7-17-34(35)40-39(41)33-16-10-15-30-32-22-21-29-28-12-6-5-11-25(28)19-20-31(29)37(32)42-38(30)33;1-12-6-8-14(9-7-12)16-10-13(2)15(11-18-16)17(3,4)5;/h5-15,17-24H,1-4H3;6-8,10-11H,1-5H3;/q2*-1;/i;1D3,2D3;.
What are the key properties of 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?
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 has a molecular weight of 1056.96 g/mol, XLogP of 15.12, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167356357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).