CID 177095630

C62H52IrN6-2 — CID 177095630

IUPAC—
SMILESCC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]c3c4ccc(C#N)cc4n4c5cc(C#N)ccc5c(c2)c34)nc2ccccc21.[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])C(C)(C)C)cn2)cc1.[Ir]
InChIInChI=1S/C45H32N5.C17H20N.Ir/c1-26(2)35-20-31(30-10-6-5-7-11-30)21-36(27(3)4)43(35)50-40-13-9-8-12-39(40)48-45(50)32-22-37-33-16-14-28(24-46)18-41(33)49-42-19-29(25-47)15-17-34(42)38(23-32)44(37)49;1-13-5-8-15(9-6-13)16-10-7-14(12-18-16)11-17(2,3)4;/h5-22,26-27H,1-4H3;5-8,10,12H,11H2,1-4H3;/q2*-1;/i;1D3,11D2;
InChIKeyWNPDKQLHQIWUFE-JPARUWEZSA-N
MW1078.39 g/mol
LogP15.74
Rot. Bonds8

About CID 177095630

CID 177095630 (PubChem CID 177095630) has the molecular formula C62H52IrN6-2 and a molecular weight of 1078.39 g/mol.

Molecular Properties

Compound NameCID 177095630
PubChem CID177095630
Molecular FormulaC62H52IrN6-2
Molecular Weight1078.39 g/mol
Exact Mass1078.42
IUPAC Name—
SMILESCC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]c3c4ccc(C#N)cc4n4c5cc(C#N)ccc5c(c2)c34)nc2ccccc21.[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])C(C)(C)C)cn2)cc1.[Ir]
InChIInChI=1S/C45H32N5.C17H20N.Ir/c1-26(2)35-20-31(30-10-6-5-7-11-30)21-36(27(3)4)43(35)50-40-13-9-8-12-39(40)48-45(50)32-22-37-33-16-14-28(24-46)18-41(33)49-42-19-29(25-47)15-17-34(42)38(23-32)44(37)49;1-13-5-8-15(9-6-13)16-10-7-14(12-18-16)11-17(2,3)4;/h5-22,26-27H,1-4H3;5-8,10,12H,11H2,1-4H3;/q2*-1;/i;1D3,11D2;
InChIKeyWNPDKQLHQIWUFE-JPARUWEZSA-N
XLogP15.74
TPSA82.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001078.39
LogP ≤ 515.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(1,1-dideuterio-2,2-dimethylpropyl)-2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-phenanthren-7-ide-2-carbonitrile
CID 171051702
2-(3H-dibenzothiophen-3-id-2-yl)-1-[4-phenyl-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 156659244
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
2-[4-(2,6-dimethylphenyl)-2-phenyl-7H-1-benzofuran-7-id-6-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 170517125
[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;5-fluoro-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium
CID 156671942
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
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
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
1-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-[1-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium
CID 167388009
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
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
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

Frequently Asked Questions

What is the IUPAC name of CID 177095630?
The IUPAC name of CID 177095630 (CID 177095630) is not available.
What is the SMILES notation for CID 177095630?
The canonical SMILES for CID 177095630 is CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]c3c4ccc(C#N)cc4n4c5cc(C#N)ccc5c(c2)c34)nc2ccccc21.[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])C(C)(C)C)cn2)cc1.[Ir].
What is the InChIKey of CID 177095630?
The InChIKey is WNPDKQLHQIWUFE-JPARUWEZSA-N. The full InChI is InChI=1S/C45H32N5.C17H20N.Ir/c1-26(2)35-20-31(30-10-6-5-7-11-30)21-36(27(3)4)43(35)50-40-13-9-8-12-39(40)48-45(50)32-22-37-33-16-14-28(24-46)18-41(33)49-42-19-29(25-47)15-17-34(42)38(23-32)44(37)49;1-13-5-8-15(9-6-13)16-10-7-14(12-18-16)11-17(2,3)4;/h5-22,26-27H,1-4H3;5-8,10,12H,11H2,1-4H3;/q2*-1;/i;1D3,11D2;.
What are the key properties of CID 177095630?
CID 177095630 has a molecular weight of 1078.39 g/mol, XLogP of 15.74, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177095630 is sourced from PubChem (CID 177095630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).