CID 176823471

C57H50IrN4O2Si-2 — CID 176823471

IUPAC—
SMILESC[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1nc2c3cc[c-]c(-c4nc5ccccc5n4-c4c(C(C)C)cc(-c5ccccc5)cc4C(C)C)c3oc2c2oc3ccccc3c12.[Ir]
InChIInChI=1S/C43H34N3O2.C14H16NSi.Ir/c1-24(2)32-22-28(27-14-7-6-8-15-27)23-33(25(3)4)39(32)46-35-20-11-10-19-34(35)45-43(46)31-18-13-17-30-38-42(48-40(30)31)41-37(26(5)44-38)29-16-9-12-21-36(29)47-41;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h6-17,19-25H,1-5H3;4-7,9-11H,1-3H3;/q2*-1;/i5D3;;
InChIKeyNAJLNYPIUNFQBX-YLSPSJLGSA-N
MW1046.37 g/mol
LogP15.00
Rot. Bonds8

About CID 176823471

CID 176823471 (PubChem CID 176823471) has the molecular formula C57H50IrN4O2Si-2 and a molecular weight of 1046.37 g/mol.

Molecular Properties

Compound NameCID 176823471
PubChem CID176823471
Molecular FormulaC57H50IrN4O2Si-2
Molecular Weight1046.37 g/mol
Exact Mass1046.35
IUPAC Name—
SMILESC[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1nc2c3cc[c-]c(-c4nc5ccccc5n4-c4c(C(C)C)cc(-c5ccccc5)cc4C(C)C)c3oc2c2oc3ccccc3c12.[Ir]
InChIInChI=1S/C43H34N3O2.C14H16NSi.Ir/c1-24(2)32-22-28(27-14-7-6-8-15-27)23-33(25(3)4)39(32)46-35-20-11-10-19-34(35)45-43(46)31-18-13-17-30-38-42(48-40(30)31)41-37(26(5)44-38)29-16-9-12-21-36(29)47-41;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h6-17,19-25H,1-5H3;4-7,9-11H,1-3H3;/q2*-1;/i5D3;;
InChIKeyNAJLNYPIUNFQBX-YLSPSJLGSA-N
XLogP15.00
TPSA69.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001046.37
LogP ≤ 515.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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
CID 176823802
CID 176823802
CID 176823160
CID 176823160
CID 176823422
CID 176823422
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 176723910
CID 176723910
2-(3H-dibenzofuran-3-id-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;2-phenylpyridine
CID 167387978
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
CID 171461561
CID 171461561
2-(3H-dibenzofuran-3-id-4-yl)-1-[4-[4-(2,4-dimethyl-3-propan-2-ylpentan-3-yl)phenyl]-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane
CID 172542984
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

Frequently Asked Questions

What is the IUPAC name of CID 176823471?
The IUPAC name of CID 176823471 (CID 176823471) is not available.
What is the SMILES notation for CID 176823471?
The canonical SMILES for CID 176823471 is C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1nc2c3cc[c-]c(-c4nc5ccccc5n4-c4c(C(C)C)cc(-c5ccccc5)cc4C(C)C)c3oc2c2oc3ccccc3c12.[Ir].
What is the InChIKey of CID 176823471?
The InChIKey is NAJLNYPIUNFQBX-YLSPSJLGSA-N. The full InChI is InChI=1S/C43H34N3O2.C14H16NSi.Ir/c1-24(2)32-22-28(27-14-7-6-8-15-27)23-33(25(3)4)39(32)46-35-20-11-10-19-34(35)45-43(46)31-18-13-17-30-38-42(48-40(30)31)41-37(26(5)44-38)29-16-9-12-21-36(29)47-41;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h6-17,19-25H,1-5H3;4-7,9-11H,1-3H3;/q2*-1;/i5D3;;.
What are the key properties of CID 176823471?
CID 176823471 has a molecular weight of 1046.37 g/mol, XLogP of 15.00, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176823471 is sourced from PubChem (CID 176823471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).