CID 176823042

C61H52IrN4O2Si-2 — CID 176823042

IUPAC—
SMILESC[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1c[c-]c(-c2nc3ccc4ccccc4c3n2-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)c2oc3cc4c(nc3c12)oc1ccccc14.[Ir]
InChIInChI=1S/C47H36N3O2.C14H16NSi.Ir/c1-26(2)35-23-31(29-13-7-6-8-14-29)24-36(27(3)4)43(35)50-44-32-16-10-9-15-30(32)20-22-38(44)48-46(50)34-21-19-28(5)41-42-40(51-45(34)41)25-37-33-17-11-12-18-39(33)52-47(37)49-42;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h6-20,22-27H,1-5H3;4-7,9-11H,1-3H3;/q2*-1;/i5D3;;
InChIKeyQAFNPZHYBSLHMJ-YLSPSJLGSA-N
MW1096.43 g/mol
LogP16.15
Rot. Bonds8

About CID 176823042

CID 176823042 (PubChem CID 176823042) has the molecular formula C61H52IrN4O2Si-2 and a molecular weight of 1096.43 g/mol.

Molecular Properties

Compound NameCID 176823042
PubChem CID176823042
Molecular FormulaC61H52IrN4O2Si-2
Molecular Weight1096.43 g/mol
Exact Mass1096.37
IUPAC Name—
SMILESC[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1c[c-]c(-c2nc3ccc4ccccc4c3n2-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)c2oc3cc4c(nc3c12)oc1ccccc14.[Ir]
InChIInChI=1S/C47H36N3O2.C14H16NSi.Ir/c1-26(2)35-23-31(29-13-7-6-8-14-29)24-36(27(3)4)43(35)50-44-32-16-10-9-15-30(32)20-22-38(44)48-46(50)34-21-19-28(5)41-42-40(51-45(34)41)25-37-33-17-11-12-18-39(33)52-47(37)49-42;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h6-20,22-27H,1-5H3;4-7,9-11H,1-3H3;/q2*-1;/i5D3;;
InChIKeyQAFNPZHYBSLHMJ-YLSPSJLGSA-N
XLogP16.15
TPSA69.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001096.43
LogP ≤ 516.15
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'}

Analyze CID 176823042 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 177303095
CID 177303095
CID 176823422
CID 176823422
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 176823191
CID 176823191
CID 176823471
CID 176823471
CID 176817408
CID 176817408
CID 176817504
CID 176817504
CID 176817375
CID 176817375
iridium;5-methyl-2-(1-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazo[4,5-b]pyridine;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 156657833
5-(2-deuteriopropan-2-yl)-2-phenylpyridine;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-phenyl-1-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole
CID 170941245
CID 176823231
CID 176823231
1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[1-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole
CID 176751389

Frequently Asked Questions

What is the IUPAC name of CID 176823042?
The IUPAC name of CID 176823042 (CID 176823042) is not available.
What is the SMILES notation for CID 176823042?
The canonical SMILES for CID 176823042 is C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1c[c-]c(-c2nc3ccc4ccccc4c3n2-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)c2oc3cc4c(nc3c12)oc1ccccc14.[Ir].
What is the InChIKey of CID 176823042?
The InChIKey is QAFNPZHYBSLHMJ-YLSPSJLGSA-N. The full InChI is InChI=1S/C47H36N3O2.C14H16NSi.Ir/c1-26(2)35-23-31(29-13-7-6-8-14-29)24-36(27(3)4)43(35)50-44-32-16-10-9-15-30(32)20-22-38(44)48-46(50)34-21-19-28(5)41-42-40(51-45(34)41)25-37-33-17-11-12-18-39(33)52-47(37)49-42;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h6-20,22-27H,1-5H3;4-7,9-11H,1-3H3;/q2*-1;/i5D3;;.
What are the key properties of CID 176823042?
CID 176823042 has a molecular weight of 1096.43 g/mol, XLogP of 16.15, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176823042 is sourced from PubChem (CID 176823042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).