2-[4-[2-[3-[2-[4-(4-tert-butyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]-5-[2-(2,3,6-trideuterio-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]-4-phenylpyridine;iridium(3+)

C67H48IrN3 — CID 153319859

IUPAC2-[4-[2-[3-[2-[4-(4-tert-butyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]-5-[2-(2,3,6-trideuterio-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]-4-phenylpyridine;iridium(3+)
SMILES[2H]c1[c-]c(-c2ccccn2)c([2H])c([2H])c1-c1ccccc1-c1cc(-c2ccccc2-c2c[c-]c(-c3cc(-c4ccccc4)ccn3)cc2)cc(-c2ccccc2-c2c[c-]c(-c3cc(C(C)(C)C)ccn3)cc2)c1.[Ir+3]
InChIInChI=1S/C67H48N3.Ir/c1-67(2,3)57-37-40-70-66(45-57)52-34-28-49(29-35-52)60-19-9-12-22-63(60)56-42-54(61-20-10-7-17-58(61)47-24-30-50(31-25-47)64-23-13-14-38-68-64)41-55(43-56)62-21-11-8-18-59(62)48-26-32-51(33-27-48)65-44-53(36-39-69-65)46-15-5-4-6-16-46;/h4-30,32,34,36-45H,1-3H3;/q-3;+3/i24D,25D,30D;
InChIKeyVJJYZLJTLKFPTM-BAXZNFIISA-N
MW1090.38 g/mol
LogP17.24
Rot. Bonds10

About 2-[4-[2-[3-[2-[4-(4-tert-butyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]-5-[2-(2,3,6-trideuterio-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]-4-phenylpyridine;iridium(3+)

2-[4-[2-[3-[2-[4-(4-tert-butyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]-5-[2-(2,3,6-trideuterio-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]-4-phenylpyridine;iridium(3+) (PubChem CID 153319859) has the molecular formula C67H48IrN3 and a molecular weight of 1090.38 g/mol. Its IUPAC name is 2-[4-[2-[3-[2-[4-(4-tert-butyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]-5-[2-(2,3,6-trideuterio-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]-4-phenylpyridine;iridium(3+).

Molecular Properties

Compound Name2-[4-[2-[3-[2-[4-(4-tert-butyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]-5-[2-(2,3,6-trideuterio-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]-4-phenylpyridine;iridium(3+)
PubChem CID153319859
Molecular FormulaC67H48IrN3
Molecular Weight1090.38 g/mol
Exact Mass1090.37
IUPAC Name2-[4-[2-[3-[2-[4-(4-tert-butyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]-5-[2-(2,3,6-trideuterio-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]-4-phenylpyridine;iridium(3+)
SMILES[2H]c1[c-]c(-c2ccccn2)c([2H])c([2H])c1-c1ccccc1-c1cc(-c2ccccc2-c2c[c-]c(-c3cc(-c4ccccc4)ccn3)cc2)cc(-c2ccccc2-c2c[c-]c(-c3cc(C(C)(C)C)ccn3)cc2)c1.[Ir+3]
InChIInChI=1S/C67H48N3.Ir/c1-67(2,3)57-37-40-70-66(45-57)52-34-28-49(29-35-52)60-19-9-12-22-63(60)56-42-54(61-20-10-7-17-58(61)47-24-30-50(31-25-47)64-23-13-14-38-68-64)41-55(43-56)62-21-11-8-18-59(62)48-26-32-51(33-27-48)65-44-53(36-39-69-65)46-15-5-4-6-16-46;/h4-30,32,34,36-45H,1-3H3;/q-3;+3/i24D,25D,30D;
InChIKeyVJJYZLJTLKFPTM-BAXZNFIISA-N
XLogP17.24
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001090.38
LogP ≤ 517.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[4-[2-[3-[2-[4-(4-tert-butyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]-5-[2-(2,3,6-trideuterio-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]-4-phenylpyridine;iridium(3+) 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

2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-phenylbenzene-6-id-1-yl]-4-(2-methylbutan-2-yl)pyridine;iridium(3+)
CID 153319898
2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]-4-[4-(3-phenylphenyl)phenyl]pyridine;iridium(3+)
CID 165148822
2-[4-[2-[3,5-bis[(1R,2R)-1,2-dimethyl-2-(4-pyridin-2-ylbenzene-5-id-1-yl)cyclopentyl]phenyl]phenyl]benzene-6-id-1-yl]-4-(3,5-diphenylphenyl)pyridine;iridium(3+)
CID 165148556
2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-phenylbenzene-6-id-1-yl]-4-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine;iridium(3+)
CID 153319980
2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-4-tert-butylpyridine;iridium(3+)
CID 166565448
2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-4-(trideuteriomethyl)pyridine;iridium(3+)
CID 153457894
[2-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-(3-phenylbenzoyl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]-5-(4-tert-butyl-2-pyridinyl)benzene-4-id-1-yl]-(3-phenylphenyl)methanone;iridium(3+)
CID 140838402
bis(4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine);tris(iridium);2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine)
CID 160793818
2-[4-[2-[3,5-bis[2-(2-fluoro-4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]-4-(4-phenylphenyl)pyridine;iridium(3+)
CID 165148622
bis(2-(4-phenylbenzene-6-id-1-yl)pyridine);platinum(2+)
CID 58939535
4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;pentakis(iridium);2-[3-(3-methylphenyl)benzene-6-id-1-yl]pyridine;2-methyl-6-(3-phenylbenzene-6-id-1-yl)pyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;2-(4-phenylbenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine)
CID 158899422
2-[2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]-4-pyridinyl]-4,6-diphenyl-1,3,5-triazine;iridium(3+)
CID 165148749

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[3-[2-[4-(4-tert-butyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]-5-[2-(2,3,6-trideuterio-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]-4-phenylpyridine;iridium(3+)?
The IUPAC name of 2-[4-[2-[3-[2-[4-(4-tert-butyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]-5-[2-(2,3,6-trideuterio-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]-4-phenylpyridine;iridium(3+) (CID 153319859) is 2-[4-[2-[3-[2-[4-(4-tert-butyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]-5-[2-(2,3,6-trideuterio-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]-4-phenylpyridine;iridium(3+).
What is the SMILES notation for 2-[4-[2-[3-[2-[4-(4-tert-butyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]-5-[2-(2,3,6-trideuterio-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]-4-phenylpyridine;iridium(3+)?
The canonical SMILES for 2-[4-[2-[3-[2-[4-(4-tert-butyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]-5-[2-(2,3,6-trideuterio-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]-4-phenylpyridine;iridium(3+) is [2H]c1[c-]c(-c2ccccn2)c([2H])c([2H])c1-c1ccccc1-c1cc(-c2ccccc2-c2c[c-]c(-c3cc(-c4ccccc4)ccn3)cc2)cc(-c2ccccc2-c2c[c-]c(-c3cc(C(C)(C)C)ccn3)cc2)c1.[Ir+3].
What is the InChIKey of 2-[4-[2-[3-[2-[4-(4-tert-butyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]-5-[2-(2,3,6-trideuterio-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]-4-phenylpyridine;iridium(3+)?
The InChIKey is VJJYZLJTLKFPTM-BAXZNFIISA-N. The full InChI is InChI=1S/C67H48N3.Ir/c1-67(2,3)57-37-40-70-66(45-57)52-34-28-49(29-35-52)60-19-9-12-22-63(60)56-42-54(61-20-10-7-17-58(61)47-24-30-50(31-25-47)64-23-13-14-38-68-64)41-55(43-56)62-21-11-8-18-59(62)48-26-32-51(33-27-48)65-44-53(36-39-69-65)46-15-5-4-6-16-46;/h4-30,32,34,36-45H,1-3H3;/q-3;+3/i24D,25D,30D;.
What are the key properties of 2-[4-[2-[3-[2-[4-(4-tert-butyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]-5-[2-(2,3,6-trideuterio-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]-4-phenylpyridine;iridium(3+)?
2-[4-[2-[3-[2-[4-(4-tert-butyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]-5-[2-(2,3,6-trideuterio-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]-4-phenylpyridine;iridium(3+) has a molecular weight of 1090.38 g/mol, XLogP of 17.24, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[3-[2-[4-(4-tert-butyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]-5-[2-(2,3,6-trideuterio-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]-4-phenylpyridine;iridium(3+) is sourced from PubChem (CID 153319859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).