CID 176823160

C57H51IrN5O2Si-2 — CID 176823160

IUPAC—
SMILESC[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1cc2c(oc3cnc4c5cc[c-]c(-c6nc7ccccc7n6-c6c(C(C)C)cc(-c7ccccc7)cc6C(C)C)c5oc4c32)c(C([2H])([2H])[2H])n1.[Ir]
InChIInChI=1S/C43H35N4O2.C14H16NSi.Ir/c1-23(2)31-20-28(27-13-8-7-9-14-27)21-32(24(3)4)39(31)47-35-18-11-10-17-34(35)46-43(47)30-16-12-15-29-38-42(49-41(29)30)37-33-19-25(5)45-26(6)40(33)48-36(37)22-44-38;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h7-15,17-24H,1-6H3;4-7,9-11H,1-3H3;/q2*-1;/i5D3,6D3;;
InChIKeyGEWGPGXGSMXFFC-NWXAPCBASA-N
MW1064.41 g/mol
LogP14.70
Rot. Bonds9

About CID 176823160

CID 176823160 (PubChem CID 176823160) has the molecular formula C57H51IrN5O2Si-2 and a molecular weight of 1064.41 g/mol.

Molecular Properties

Compound NameCID 176823160
PubChem CID176823160
Molecular FormulaC57H51IrN5O2Si-2
Molecular Weight1064.41 g/mol
Exact Mass1064.38
IUPAC Name—
SMILESC[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1cc2c(oc3cnc4c5cc[c-]c(-c6nc7ccccc7n6-c6c(C(C)C)cc(-c7ccccc7)cc6C(C)C)c5oc4c32)c(C([2H])([2H])[2H])n1.[Ir]
InChIInChI=1S/C43H35N4O2.C14H16NSi.Ir/c1-23(2)31-20-28(27-13-8-7-9-14-27)21-32(24(3)4)39(31)47-35-18-11-10-17-34(35)46-43(47)30-16-12-15-29-38-42(49-41(29)30)37-33-19-25(5)45-26(6)40(33)48-36(37)22-44-38;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h7-15,17-24H,1-6H3;4-7,9-11H,1-3H3;/q2*-1;/i5D3,6D3;;
InChIKeyGEWGPGXGSMXFFC-NWXAPCBASA-N
XLogP14.70
TPSA82.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001064.41
LogP ≤ 514.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 176823471
CID 176823471
CID 176823802
CID 176823802
2-(3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 156658093
iridium(3+);2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;bis(trimethyl-(6-phenyl-3-pyridinyl)silane)
CID 171052103
CID 176823422
CID 176823422
iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;trimethyl-[6-[6-(trideuteriomethyl)-2H-pyridin-2-id-3-yl]-3-pyridinyl]silane
CID 169300796
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
iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(7-propan-2-yl-3H-dibenzofuran-3-id-4-yl)benzimidazole;2-phenyl-5-(trideuteriomethyl)pyridine
CID 170941208
iridium;3-methyl-6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[3,2-c]pyridin-7-ide;trimethyl-[6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]silane
CID 156670277
CID 171461561
CID 171461561
CID 176723910
CID 176723910
1-[4-[4-(1,1-dimethylsilinan-4-yl)phenyl]-2,6-di(propan-2-yl)phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 176802794

Frequently Asked Questions

What is the IUPAC name of CID 176823160?
The IUPAC name of CID 176823160 (CID 176823160) is not available.
What is the SMILES notation for CID 176823160?
The canonical SMILES for CID 176823160 is C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1cc2c(oc3cnc4c5cc[c-]c(-c6nc7ccccc7n6-c6c(C(C)C)cc(-c7ccccc7)cc6C(C)C)c5oc4c32)c(C([2H])([2H])[2H])n1.[Ir].
What is the InChIKey of CID 176823160?
The InChIKey is GEWGPGXGSMXFFC-NWXAPCBASA-N. The full InChI is InChI=1S/C43H35N4O2.C14H16NSi.Ir/c1-23(2)31-20-28(27-13-8-7-9-14-27)21-32(24(3)4)39(31)47-35-18-11-10-17-34(35)46-43(47)30-16-12-15-29-38-42(49-41(29)30)37-33-19-25(5)45-26(6)40(33)48-36(37)22-44-38;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h7-15,17-24H,1-6H3;4-7,9-11H,1-3H3;/q2*-1;/i5D3,6D3;;.
What are the key properties of CID 176823160?
CID 176823160 has a molecular weight of 1064.41 g/mol, XLogP of 14.70, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176823160 is sourced from PubChem (CID 176823160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).