iridium;2-(3H-phenanthren-3-id-2-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine

C50H41IrN3-2 — CID 164790859

IUPACiridium;2-(3H-phenanthren-3-id-2-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine
SMILESCC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]cc3c(ccc4ccccc43)c2)nc2ccccc21.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C39H33N2.C11H8N.Ir/c1-25(2)34-23-31(27-12-6-5-7-13-27)24-35(26(3)4)38(34)41-37-17-11-10-16-36(37)40-39(41)30-20-21-33-29(22-30)19-18-28-14-8-9-15-32(28)33;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5-19,21-26H,1-4H3;1-6,8-9H;/q2*-1;
InChIKeyPWLFCERGWMENDD-UHFFFAOYSA-N
MW876.12 g/mol
LogP13.26
Rot. Bonds6

About iridium;2-(3H-phenanthren-3-id-2-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine

iridium;2-(3H-phenanthren-3-id-2-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine (PubChem CID 164790859) has the molecular formula C50H41IrN3-2 and a molecular weight of 876.12 g/mol. Its IUPAC name is iridium;2-(3H-phenanthren-3-id-2-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine.

Molecular Properties

Compound Nameiridium;2-(3H-phenanthren-3-id-2-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine
PubChem CID164790859
Molecular FormulaC50H41IrN3-2
Molecular Weight876.12 g/mol
Exact Mass876.29
IUPAC Nameiridium;2-(3H-phenanthren-3-id-2-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine
SMILESCC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]cc3c(ccc4ccccc43)c2)nc2ccccc21.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C39H33N2.C11H8N.Ir/c1-25(2)34-23-31(27-12-6-5-7-13-27)24-35(26(3)4)38(34)41-37-17-11-10-16-36(37)40-39(41)30-20-21-33-29(22-30)19-18-28-14-8-9-15-32(28)33;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5-19,21-26H,1-4H3;1-6,8-9H;/q2*-1;
InChIKeyPWLFCERGWMENDD-UHFFFAOYSA-N
XLogP13.26
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500876.12
LogP ≤ 513.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze iridium;2-(3H-phenanthren-3-id-2-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine 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

iridium;1-[4-(4-phenylcyclohexyl)-2,6-di(propan-2-yl)phenyl]-2-(3H-triphenylen-3-id-2-yl)benzimidazole;2-phenylpyridine
CID 164750060
CID 164790889
CID 164790889
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-(6-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine
CID 167388065
iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine
CID 167388197
iridium;2-(1-methyl-2-phenyl-8H-[1]benzofuro[4,5-b][1]benzofuran-8-id-9-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine
CID 168844914
CID 171461717
CID 171461717
CID 164790876
CID 164790876
2-(4,6-difluoro-1,3,5-triazin-2-yl)-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine
CID 171051869
iridium;6-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile;2-phenylpyridine
CID 167388005
CID 176823422
CID 176823422
iridium;4-[8-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-id-2-yl]benzonitrile;2-phenylpyridine
CID 171051824

Frequently Asked Questions

What is the IUPAC name of iridium;2-(3H-phenanthren-3-id-2-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine?
The IUPAC name of iridium;2-(3H-phenanthren-3-id-2-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine (CID 164790859) is iridium;2-(3H-phenanthren-3-id-2-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine.
What is the SMILES notation for iridium;2-(3H-phenanthren-3-id-2-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine?
The canonical SMILES for iridium;2-(3H-phenanthren-3-id-2-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine is CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]cc3c(ccc4ccccc43)c2)nc2ccccc21.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of iridium;2-(3H-phenanthren-3-id-2-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine?
The InChIKey is PWLFCERGWMENDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33N2.C11H8N.Ir/c1-25(2)34-23-31(27-12-6-5-7-13-27)24-35(26(3)4)38(34)41-37-17-11-10-16-36(37)40-39(41)30-20-21-33-29(22-30)19-18-28-14-8-9-15-32(28)33;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5-19,21-26H,1-4H3;1-6,8-9H;/q2*-1;.
What are the key properties of iridium;2-(3H-phenanthren-3-id-2-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine?
iridium;2-(3H-phenanthren-3-id-2-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine has a molecular weight of 876.12 g/mol, XLogP of 13.26, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;2-(3H-phenanthren-3-id-2-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine is sourced from PubChem (CID 164790859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).