CID 156657879

C63H59GeIrN3O-2 — CID 156657879

IUPAC—
SMILESCC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]cc3oc4cc5ccc6ccccc6c5cc4c3c2)nc2ccccc21.[2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])(C)C)c([Ge](C)(C)C)cn2)cc1.[Ir]
InChIInChI=1S/C45H35N2O.C18H24GeN.Ir/c1-27(2)35-23-33(29-12-6-5-7-13-29)24-36(28(3)4)44(35)47-41-17-11-10-16-40(41)46-45(47)32-20-21-42-38(22-32)39-26-37-31(25-43(39)48-42)19-18-30-14-8-9-15-34(30)37;1-13(2)16-11-18(15-9-7-14(3)8-10-15)20-12-17(16)19(4,5)6;/h5-19,21-28H,1-4H3;7-9,11-13H,1-6H3;/q2*-1;/i;3D3,13D;
InChIKeyTVAMAJCDNLJTKC-JYWWSJRKSA-N
MW1143.04 g/mol
LogP17.14
Rot. Bonds9

About CID 156657879

CID 156657879 (PubChem CID 156657879) has the molecular formula C63H59GeIrN3O-2 and a molecular weight of 1143.04 g/mol.

Molecular Properties

Compound NameCID 156657879
PubChem CID156657879
Molecular FormulaC63H59GeIrN3O-2
Molecular Weight1143.04 g/mol
Exact Mass1144.38
IUPAC Name—
SMILESCC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]cc3oc4cc5ccc6ccccc6c5cc4c3c2)nc2ccccc21.[2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])(C)C)c([Ge](C)(C)C)cn2)cc1.[Ir]
InChIInChI=1S/C45H35N2O.C18H24GeN.Ir/c1-27(2)35-23-33(29-12-6-5-7-13-29)24-36(28(3)4)44(35)47-41-17-11-10-16-40(41)46-45(47)32-20-21-42-38(22-32)39-26-37-31(25-43(39)48-42)19-18-30-14-8-9-15-34(30)37;1-13(2)16-11-18(15-9-7-14(3)8-10-15)20-12-17(16)19(4,5)6;/h5-19,21-28H,1-4H3;7-9,11-13H,1-6H3;/q2*-1;/i;3D3,13D;
InChIKeyTVAMAJCDNLJTKC-JYWWSJRKSA-N
XLogP17.14
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001143.04
LogP ≤ 517.14
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-[8-(trideuteriomethyl)-3H-dibenzofuran-3-id-2-yl]benzimidazole;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane
CID 156657605
CID 156658638
CID 156658638
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
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
2-(3H-dibenzofuran-3-id-2-yl)-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium
CID 156659500
[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(7-pyridin-4-yl-3H-dibenzofuran-3-id-4-yl)benzimidazole
CID 156658551
CID 177303100
CID 177303100
CID 167355196
CID 167355196
[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
iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane
CID 156659546
2-(2,4-diphenyl-7H-1-benzofuran-7-id-6-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;2-(4-methylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine
CID 170517135
[4-(cyclohexylmethyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;9-cyclohexyl-3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2H-carbazol-2-ide;iridium
CID 166498936

Frequently Asked Questions

What is the IUPAC name of CID 156657879?
The IUPAC name of CID 156657879 (CID 156657879) is not available.
What is the SMILES notation for CID 156657879?
The canonical SMILES for CID 156657879 is CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]cc3oc4cc5ccc6ccccc6c5cc4c3c2)nc2ccccc21.[2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])(C)C)c([Ge](C)(C)C)cn2)cc1.[Ir].
What is the InChIKey of CID 156657879?
The InChIKey is TVAMAJCDNLJTKC-JYWWSJRKSA-N. The full InChI is InChI=1S/C45H35N2O.C18H24GeN.Ir/c1-27(2)35-23-33(29-12-6-5-7-13-29)24-36(28(3)4)44(35)47-41-17-11-10-16-40(41)46-45(47)32-20-21-42-38(22-32)39-26-37-31(25-43(39)48-42)19-18-30-14-8-9-15-34(30)37;1-13(2)16-11-18(15-9-7-14(3)8-10-15)20-12-17(16)19(4,5)6;/h5-19,21-28H,1-4H3;7-9,11-13H,1-6H3;/q2*-1;/i;3D3,13D;.
What are the key properties of CID 156657879?
CID 156657879 has a molecular weight of 1143.04 g/mol, XLogP of 17.14, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156657879 is sourced from PubChem (CID 156657879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).