2-[4-[2-[3,5-bis[2-(2-methyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(3-pyridin-2-ylphenoxy)benzene-6-id-1-yl]pyrimidine;iridium(3+)

C69H46IrN5O — CID 156674266

About 2-[4-[2-[3,5-bis[2-(2-methyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(3-pyridin-2-ylphenoxy)benzene-6-id-1-yl]pyrimidine;iridium(3+)

2-[4-[2-[3,5-bis[2-(2-methyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(3-pyridin-2-ylphenoxy)benzene-6-id-1-yl]pyrimidine;iridium(3+) (PubChem CID 156674266) has the molecular formula C69H46IrN5O and a molecular weight of 1153.38 g/mol. Its IUPAC name is 2-[4-[2-[3,5-bis[2-(2-methyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(3-pyridin-2-ylphenoxy)benzene-6-id-1-yl]pyrimidine;iridium(3+).

Molecular Properties

• Compound Name: 2-[4-[2-[3,5-bis[2-(2-methyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(3-pyridin-2-ylphenoxy)benzene-6-id-1-yl]pyrimidine;iridium(3+)
• PubChem CID: 156674266
• Molecular Formula: C69H46IrN5O
• Molecular Weight: 1153.38 g/mol
• Exact Mass: 1153.33
• IUPAC Name: 2-[4-[2-[3,5-bis[2-(2-methyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(3-pyridin-2-ylphenoxy)benzene-6-id-1-yl]pyrimidine;iridium(3+)
• SMILES: Cc1cc(-c2ccccn2)[c-]cc1-c1ccccc1-c1cc(-c2ccccc2-c2c[c-]c(-c3ccccn3)cc2C)cc(-c2ccccc2-c2c[c-]c(-c3ncccn3)cc2Oc2cccc(-c3ccccn3)c2)c1.[Ir+3]
• InChI: InChI=1S/C69H46N5O.Ir/c1-46-39-49(66-26-10-13-35-71-66)28-31-56(46)61-22-6-3-19-58(61)52-41-53(59-20-4-7-23-62(59)57-32-29-50(40-47(57)2)67-27-11-14-36-72-67)43-54(42-52)60-21-5-8-24-63(60)64-33-30-51(69-73-37-16-38-74-69)45-68(64)75-55-18-15-17-48(44-55)65-25-9-12-34-70-65;/h3-27,31-45H,1-2H3;/q-3;+3
• InChIKey: QKTOBWCJTAODFT-UHFFFAOYSA-N
• XLogP: 17.14
• TPSA: 73.68 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1153.38
LogP ≤ 5	17.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[3,5-bis[2-(2-methyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(3-pyridin-2-ylphenoxy)benzene-6-id-1-yl]pyrimidine;iridium(3+)?

The IUPAC name of 2-[4-[2-[3,5-bis[2-(2-methyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(3-pyridin-2-ylphenoxy)benzene-6-id-1-yl]pyrimidine;iridium(3+) (CID 156674266) is 2-[4-[2-[3,5-bis[2-(2-methyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(3-pyridin-2-ylphenoxy)benzene-6-id-1-yl]pyrimidine;iridium(3+).

What is the SMILES notation for 2-[4-[2-[3,5-bis[2-(2-methyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(3-pyridin-2-ylphenoxy)benzene-6-id-1-yl]pyrimidine;iridium(3+)?

The canonical SMILES for 2-[4-[2-[3,5-bis[2-(2-methyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(3-pyridin-2-ylphenoxy)benzene-6-id-1-yl]pyrimidine;iridium(3+) is Cc1cc(-c2ccccn2)[c-]cc1-c1ccccc1-c1cc(-c2ccccc2-c2c[c-]c(-c3ccccn3)cc2C)cc(-c2ccccc2-c2c[c-]c(-c3ncccn3)cc2Oc2cccc(-c3ccccn3)c2)c1.[Ir+3].

What is the InChIKey of 2-[4-[2-[3,5-bis[2-(2-methyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(3-pyridin-2-ylphenoxy)benzene-6-id-1-yl]pyrimidine;iridium(3+)?

The InChIKey is QKTOBWCJTAODFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H46N5O.Ir/c1-46-39-49(66-26-10-13-35-71-66)28-31-56(46)61-22-6-3-19-58(61)52-41-53(59-20-4-7-23-62(59)57-32-29-50(40-47(57)2)67-27-11-14-36-72-67)43-54(42-52)60-21-5-8-24-63(60)64-33-30-51(69-73-37-16-38-74-69)45-68(64)75-55-18-15-17-48(44-55)65-25-9-12-34-70-65;/h3-27,31-45H,1-2H3;/q-3;+3.

What are the key properties of 2-[4-[2-[3,5-bis[2-(2-methyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(3-pyridin-2-ylphenoxy)benzene-6-id-1-yl]pyrimidine;iridium(3+)?

2-[4-[2-[3,5-bis[2-(2-methyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(3-pyridin-2-ylphenoxy)benzene-6-id-1-yl]pyrimidine;iridium(3+) has a molecular weight of 1153.38 g/mol, XLogP of 17.14, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[3,5-bis[2-(2-methyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(3-pyridin-2-ylphenoxy)benzene-6-id-1-yl]pyrimidine;iridium(3+) is sourced from PubChem (CID 156674266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).