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+)

C65H52IrN3 — CID 166565448

About 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+)

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+) (PubChem CID 166565448) has the molecular formula C65H52IrN3 and a molecular weight of 1067.37 g/mol. Its IUPAC name is 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+).

Molecular Properties

• Compound Name: 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+)
• PubChem CID: 166565448
• Molecular Formula: C65H52IrN3
• Molecular Weight: 1067.37 g/mol
• Exact Mass: 1067.38
• IUPAC Name: 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+)
• SMILES: CC(C)(C)c1ccnc(-c2[c-]cc(-c3ccccc3-c3cc(CCc4c[c-]c(-c5ccccn5)cc4)cc(CCc4c[c-]c(-c5ccccn5)cc4)c3)c(-c3ccc(-c4ccccc4)cc3)c2)c1.[Ir+3]
• InChI: InChI=1S/C65H52N3.Ir/c1-65(2,3)57-37-40-68-64(45-57)55-35-36-60(61(44-55)52-33-31-51(32-34-52)50-13-5-4-6-14-50)59-16-8-7-15-58(59)56-42-48(21-19-46-23-27-53(28-24-46)62-17-9-11-38-66-62)41-49(43-56)22-20-47-25-29-54(30-26-47)63-18-10-12-39-67-63;/h4-18,23-27,29,31-34,36-45H,19-22H2,1-3H3;/q-3;+3
• InChIKey: AWJZJDSXOIZFMO-UHFFFAOYSA-N
• XLogP: 15.81
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1067.37
LogP ≤ 5	15.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-4-tert-butylpyridine;iridium(3+)?

The IUPAC name of 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) is 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+).

What is the SMILES notation for 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+)?

The canonical SMILES for 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+) is CC(C)(C)c1ccnc(-c2[c-]cc(-c3ccccc3-c3cc(CCc4c[c-]c(-c5ccccn5)cc4)cc(CCc4c[c-]c(-c5ccccn5)cc4)c3)c(-c3ccc(-c4ccccc4)cc3)c2)c1.[Ir+3].

What is the InChIKey of 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+)?

The InChIKey is AWJZJDSXOIZFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H52N3.Ir/c1-65(2,3)57-37-40-68-64(45-57)55-35-36-60(61(44-55)52-33-31-51(32-34-52)50-13-5-4-6-14-50)59-16-8-7-15-58(59)56-42-48(21-19-46-23-27-53(28-24-46)62-17-9-11-38-66-62)41-49(43-56)22-20-47-25-29-54(30-26-47)63-18-10-12-39-67-63;/h4-18,23-27,29,31-34,36-45H,19-22H2,1-3H3;/q-3;+3.

What are the key properties of 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+)?

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+) has a molecular weight of 1067.37 g/mol, XLogP of 15.81, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 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+) is sourced from PubChem (CID 166565448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).