5-[2-[3,5-bis[2-(4-methyl-6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-(3-tert-butylbenzene-6-id-1-yl)-4-(4-phenylphenyl)pyridine;iridium(3+)

C67H56IrN3 — CID 164717263

About 5-[2-[3,5-bis[2-(4-methyl-6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-(3-tert-butylbenzene-6-id-1-yl)-4-(4-phenylphenyl)pyridine;iridium(3+)

5-[2-[3,5-bis[2-(4-methyl-6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-(3-tert-butylbenzene-6-id-1-yl)-4-(4-phenylphenyl)pyridine;iridium(3+) (PubChem CID 164717263) has the molecular formula C67H56IrN3 and a molecular weight of 1095.42 g/mol. Its IUPAC name is 5-[2-[3,5-bis[2-(4-methyl-6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-(3-tert-butylbenzene-6-id-1-yl)-4-(4-phenylphenyl)pyridine;iridium(3+).

Molecular Properties

• Compound Name: 5-[2-[3,5-bis[2-(4-methyl-6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-(3-tert-butylbenzene-6-id-1-yl)-4-(4-phenylphenyl)pyridine;iridium(3+)
• PubChem CID: 164717263
• Molecular Formula: C67H56IrN3
• Molecular Weight: 1095.42 g/mol
• Exact Mass: 1095.41
• IUPAC Name: 5-[2-[3,5-bis[2-(4-methyl-6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-(3-tert-butylbenzene-6-id-1-yl)-4-(4-phenylphenyl)pyridine;iridium(3+)
• SMILES: Cc1cc(-c2[c-]cccc2)ncc1CCc1cc(CCc2cnc(-c3[c-]cccc3)cc2C)cc(-c2ccccc2-c2cnc(-c3[c-]ccc(C(C)(C)C)c3)cc2-c2ccc(-c3ccccc3)cc2)c1.[Ir+3]
• InChI: InChI=1S/C67H56N3.Ir/c1-46-36-64(53-20-11-7-12-21-53)68-43-56(46)30-28-48-38-49(29-31-57-44-69-65(37-47(57)2)54-22-13-8-14-23-54)40-58(39-48)60-26-15-16-27-61(60)63-45-70-66(55-24-17-25-59(41-55)67(3,4)5)42-62(63)52-34-32-51(33-35-52)50-18-9-6-10-19-50;/h6-20,22,25-27,32-45H,28-31H2,1-5H3;/q-3;+3
• InChIKey: GTNNKMVGOMJFPI-UHFFFAOYSA-N
• XLogP: 16.42
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1095.42
LogP ≤ 5	16.42
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 5-[2-[3,5-bis[2-(4-methyl-6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-(3-tert-butylbenzene-6-id-1-yl)-4-(4-phenylphenyl)pyridine;iridium(3+)?

The IUPAC name of 5-[2-[3,5-bis[2-(4-methyl-6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-(3-tert-butylbenzene-6-id-1-yl)-4-(4-phenylphenyl)pyridine;iridium(3+) (CID 164717263) is 5-[2-[3,5-bis[2-(4-methyl-6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-(3-tert-butylbenzene-6-id-1-yl)-4-(4-phenylphenyl)pyridine;iridium(3+).

What is the SMILES notation for 5-[2-[3,5-bis[2-(4-methyl-6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-(3-tert-butylbenzene-6-id-1-yl)-4-(4-phenylphenyl)pyridine;iridium(3+)?

The canonical SMILES for 5-[2-[3,5-bis[2-(4-methyl-6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-(3-tert-butylbenzene-6-id-1-yl)-4-(4-phenylphenyl)pyridine;iridium(3+) is Cc1cc(-c2[c-]cccc2)ncc1CCc1cc(CCc2cnc(-c3[c-]cccc3)cc2C)cc(-c2ccccc2-c2cnc(-c3[c-]ccc(C(C)(C)C)c3)cc2-c2ccc(-c3ccccc3)cc2)c1.[Ir+3].

What is the InChIKey of 5-[2-[3,5-bis[2-(4-methyl-6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-(3-tert-butylbenzene-6-id-1-yl)-4-(4-phenylphenyl)pyridine;iridium(3+)?

The InChIKey is GTNNKMVGOMJFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H56N3.Ir/c1-46-36-64(53-20-11-7-12-21-53)68-43-56(46)30-28-48-38-49(29-31-57-44-69-65(37-47(57)2)54-22-13-8-14-23-54)40-58(39-48)60-26-15-16-27-61(60)63-45-70-66(55-24-17-25-59(41-55)67(3,4)5)42-62(63)52-34-32-51(33-35-52)50-18-9-6-10-19-50;/h6-20,22,25-27,32-45H,28-31H2,1-5H3;/q-3;+3.

What are the key properties of 5-[2-[3,5-bis[2-(4-methyl-6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-(3-tert-butylbenzene-6-id-1-yl)-4-(4-phenylphenyl)pyridine;iridium(3+)?

5-[2-[3,5-bis[2-(4-methyl-6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-(3-tert-butylbenzene-6-id-1-yl)-4-(4-phenylphenyl)pyridine;iridium(3+) has a molecular weight of 1095.42 g/mol, XLogP of 16.42, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[3,5-bis[2-(4-methyl-6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-(3-tert-butylbenzene-6-id-1-yl)-4-(4-phenylphenyl)pyridine;iridium(3+) is sourced from PubChem (CID 164717263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).