4-[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]-[1]benzofuro[2,3-d]pyrimidine;iridium(3+)

C66H45IrN4O — CID 165148277

About 4-[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]-[1]benzofuro[2,3-d]pyrimidine;iridium(3+)

4-[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]-[1]benzofuro[2,3-d]pyrimidine;iridium(3+) (PubChem CID 165148277) has the molecular formula C66H45IrN4O and a molecular weight of 1102.33 g/mol. Its IUPAC name is 4-[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]-[1]benzofuro[2,3-d]pyrimidine;iridium(3+).

Molecular Properties

• Compound Name: 4-[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]-[1]benzofuro[2,3-d]pyrimidine;iridium(3+)
• PubChem CID: 165148277
• Molecular Formula: C66H45IrN4O
• Molecular Weight: 1102.33 g/mol
• Exact Mass: 1102.32
• IUPAC Name: 4-[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]-[1]benzofuro[2,3-d]pyrimidine;iridium(3+)
• SMILES: [Ir+3].[c-]1cc(CCc2cc(CCc3c[c-]c(-c4ccccn4)cc3)cc(-c3ccccc3-c3c[c-]c(-c4ncnc5oc6ccccc6c45)cc3-c3ccc(-c4ccccc4)cc3)c2)ccc1-c1ccccn1
• InChI: InChI=1S/C66H45N4O.Ir/c1-2-12-49(13-3-1)50-32-34-51(35-33-50)60-43-54(65-64-59-16-6-7-19-63(59)71-66(64)70-44-69-65)36-37-58(60)57-15-5-4-14-56(57)55-41-47(22-20-45-24-28-52(29-25-45)61-17-8-10-38-67-61)40-48(42-55)23-21-46-26-30-53(31-27-46)62-18-9-11-39-68-62;/h1-19,24-28,30,32-35,37-44H,20-23H2;/q-3;+3
• InChIKey: LOHOUUUXYICWPE-UHFFFAOYSA-N
• XLogP: 15.80
• TPSA: 64.70 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1102.33
LogP ≤ 5	15.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[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]-[1]benzofuro[2,3-d]pyrimidine;iridium(3+)?

The IUPAC name of 4-[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]-[1]benzofuro[2,3-d]pyrimidine;iridium(3+) (CID 165148277) is 4-[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]-[1]benzofuro[2,3-d]pyrimidine;iridium(3+).

What is the SMILES notation for 4-[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]-[1]benzofuro[2,3-d]pyrimidine;iridium(3+)?

The canonical SMILES for 4-[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]-[1]benzofuro[2,3-d]pyrimidine;iridium(3+) is [Ir+3].[c-]1cc(CCc2cc(CCc3c[c-]c(-c4ccccn4)cc3)cc(-c3ccccc3-c3c[c-]c(-c4ncnc5oc6ccccc6c45)cc3-c3ccc(-c4ccccc4)cc3)c2)ccc1-c1ccccn1.

What is the InChIKey of 4-[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]-[1]benzofuro[2,3-d]pyrimidine;iridium(3+)?

The InChIKey is LOHOUUUXYICWPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H45N4O.Ir/c1-2-12-49(13-3-1)50-32-34-51(35-33-50)60-43-54(65-64-59-16-6-7-19-63(59)71-66(64)70-44-69-65)36-37-58(60)57-15-5-4-14-56(57)55-41-47(22-20-45-24-28-52(29-25-45)61-17-8-10-38-67-61)40-48(42-55)23-21-46-26-30-53(31-27-46)62-18-9-11-39-68-62;/h1-19,24-28,30,32-35,37-44H,20-23H2;/q-3;+3.

What are the key properties of 4-[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]-[1]benzofuro[2,3-d]pyrimidine;iridium(3+)?

4-[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]-[1]benzofuro[2,3-d]pyrimidine;iridium(3+) has a molecular weight of 1102.33 g/mol, XLogP of 15.80, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[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]-[1]benzofuro[2,3-d]pyrimidine;iridium(3+) is sourced from PubChem (CID 165148277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).