CID 176823802

C59H52IrN4OSi-2 — CID 176823802

IUPAC—
SMILESC[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1nc2ccccc2c2c1ccc1c3cc[c-]c(-c4nc5ccccc5n4-c4c(C(C)C)cc(-c5ccccc5)cc4C(C)C)c3oc12.[Ir]
InChIInChI=1S/C45H36N3O.C14H16NSi.Ir/c1-26(2)36-24-30(29-14-7-6-8-15-29)25-37(27(3)4)42(36)48-40-21-12-11-20-39(40)47-45(48)35-18-13-17-32-33-23-22-31-28(5)46-38-19-10-9-16-34(38)41(31)44(33)49-43(32)35;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h6-17,19-27H,1-5H3;4-7,9-11H,1-3H3;/q2*-1;/i5D3;;
InChIKeyBSCMYCKKOMKKQV-YLSPSJLGSA-N
MW1056.41 g/mol
LogP15.41
Rot. Bonds8

About CID 176823802

CID 176823802 (PubChem CID 176823802) has the molecular formula C59H52IrN4OSi-2 and a molecular weight of 1056.41 g/mol.

Molecular Properties

Compound NameCID 176823802
PubChem CID176823802
Molecular FormulaC59H52IrN4OSi-2
Molecular Weight1056.41 g/mol
Exact Mass1056.37
IUPAC Name—
SMILESC[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1nc2ccccc2c2c1ccc1c3cc[c-]c(-c4nc5ccccc5n4-c4c(C(C)C)cc(-c5ccccc5)cc4C(C)C)c3oc12.[Ir]
InChIInChI=1S/C45H36N3O.C14H16NSi.Ir/c1-26(2)36-24-30(29-14-7-6-8-15-29)25-37(27(3)4)42(36)48-40-21-12-11-20-39(40)47-45(48)35-18-13-17-32-33-23-22-31-28(5)46-38-19-10-9-16-34(38)41(31)44(33)49-43(32)35;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h6-17,19-27H,1-5H3;4-7,9-11H,1-3H3;/q2*-1;/i5D3;;
InChIKeyBSCMYCKKOMKKQV-YLSPSJLGSA-N
XLogP15.41
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001056.41
LogP ≤ 515.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze CID 176823802 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 176823471
CID 176823471
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 176823160
CID 176823160
CID 176823422
CID 176823422
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
8-[1-(2,6-dimethyl-4-phenylphenyl)benzimidazol-2-yl]-2-phenyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 156670468
CID 176723910
CID 176723910
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-propan-2-yl-3H-dibenzofuran-3-id-4-yl)benzimidazole;2-phenyl-5-(trideuteriomethyl)pyridine
CID 170941208
iridium;2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine
CID 167388065

Frequently Asked Questions

What is the IUPAC name of CID 176823802?
The IUPAC name of CID 176823802 (CID 176823802) is not available.
What is the SMILES notation for CID 176823802?
The canonical SMILES for CID 176823802 is C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1nc2ccccc2c2c1ccc1c3cc[c-]c(-c4nc5ccccc5n4-c4c(C(C)C)cc(-c5ccccc5)cc4C(C)C)c3oc12.[Ir].
What is the InChIKey of CID 176823802?
The InChIKey is BSCMYCKKOMKKQV-YLSPSJLGSA-N. The full InChI is InChI=1S/C45H36N3O.C14H16NSi.Ir/c1-26(2)36-24-30(29-14-7-6-8-15-29)25-37(27(3)4)42(36)48-40-21-12-11-20-39(40)47-45(48)35-18-13-17-32-33-23-22-31-28(5)46-38-19-10-9-16-34(38)41(31)44(33)49-43(32)35;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h6-17,19-27H,1-5H3;4-7,9-11H,1-3H3;/q2*-1;/i5D3;;.
What are the key properties of CID 176823802?
CID 176823802 has a molecular weight of 1056.41 g/mol, XLogP of 15.41, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176823802 is sourced from PubChem (CID 176823802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).