5-[4-[2-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]-5-(5-tert-butyl-2-pyridinyl)benzene-4-id-1-yl]phenyl]-3-methylbenzene-1,2-dicarbonitrile;iridium(3+)

C68H52IrN5 — CID 169297617

About 5-[4-[2-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]-5-(5-tert-butyl-2-pyridinyl)benzene-4-id-1-yl]phenyl]-3-methylbenzene-1,2-dicarbonitrile;iridium(3+)

5-[4-[2-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]-5-(5-tert-butyl-2-pyridinyl)benzene-4-id-1-yl]phenyl]-3-methylbenzene-1,2-dicarbonitrile;iridium(3+) (PubChem CID 169297617) has the molecular formula C68H52IrN5 and a molecular weight of 1131.42 g/mol. Its IUPAC name is 5-[4-[2-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]-5-(5-tert-butyl-2-pyridinyl)benzene-4-id-1-yl]phenyl]-3-methylbenzene-1,2-dicarbonitrile;iridium(3+).

Molecular Properties

• Compound Name: 5-[4-[2-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]-5-(5-tert-butyl-2-pyridinyl)benzene-4-id-1-yl]phenyl]-3-methylbenzene-1,2-dicarbonitrile;iridium(3+)
• PubChem CID: 169297617
• Molecular Formula: C68H52IrN5
• Molecular Weight: 1131.42 g/mol
• Exact Mass: 1131.39
• IUPAC Name: 5-[4-[2-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]-5-(5-tert-butyl-2-pyridinyl)benzene-4-id-1-yl]phenyl]-3-methylbenzene-1,2-dicarbonitrile;iridium(3+)
• SMILES: Cc1cc(-c2ccc(-c3cc(-c4ccc(C(C)(C)C)cn4)[c-]cc3-c3ccccc3-c3cc(CCc4c[c-]c(-c5ccccn5)cc4)cc(CCc4c[c-]c(-c5ccccn5)cc4)c3)cc2)cc(C#N)c1C#N.[Ir+3]
• InChI: InChI=1S/C68H52N5.Ir/c1-46-37-56(41-58(43-69)64(46)44-70)51-27-29-52(30-28-51)63-42-55(67-34-32-59(45-73-67)68(2,3)4)31-33-62(63)61-12-6-5-11-60(61)57-39-49(17-15-47-19-23-53(24-20-47)65-13-7-9-35-71-65)38-50(40-57)18-16-48-21-25-54(26-22-48)66-14-8-10-36-72-66;/h5-14,19-23,25,27-30,32-42,45H,15-18H2,1-4H3;/q-3;+3
• InChIKey: GGIQIYWWJXIXFZ-UHFFFAOYSA-N
• XLogP: 15.86
• TPSA: 86.25 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1131.42
LogP ≤ 5	15.86
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 5-[4-[2-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]-5-(5-tert-butyl-2-pyridinyl)benzene-4-id-1-yl]phenyl]-3-methylbenzene-1,2-dicarbonitrile;iridium(3+)?

The IUPAC name of 5-[4-[2-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]-5-(5-tert-butyl-2-pyridinyl)benzene-4-id-1-yl]phenyl]-3-methylbenzene-1,2-dicarbonitrile;iridium(3+) (CID 169297617) is 5-[4-[2-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]-5-(5-tert-butyl-2-pyridinyl)benzene-4-id-1-yl]phenyl]-3-methylbenzene-1,2-dicarbonitrile;iridium(3+).

What is the SMILES notation for 5-[4-[2-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]-5-(5-tert-butyl-2-pyridinyl)benzene-4-id-1-yl]phenyl]-3-methylbenzene-1,2-dicarbonitrile;iridium(3+)?

The canonical SMILES for 5-[4-[2-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]-5-(5-tert-butyl-2-pyridinyl)benzene-4-id-1-yl]phenyl]-3-methylbenzene-1,2-dicarbonitrile;iridium(3+) is Cc1cc(-c2ccc(-c3cc(-c4ccc(C(C)(C)C)cn4)[c-]cc3-c3ccccc3-c3cc(CCc4c[c-]c(-c5ccccn5)cc4)cc(CCc4c[c-]c(-c5ccccn5)cc4)c3)cc2)cc(C#N)c1C#N.[Ir+3].

What is the InChIKey of 5-[4-[2-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]-5-(5-tert-butyl-2-pyridinyl)benzene-4-id-1-yl]phenyl]-3-methylbenzene-1,2-dicarbonitrile;iridium(3+)?

The InChIKey is GGIQIYWWJXIXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H52N5.Ir/c1-46-37-56(41-58(43-69)64(46)44-70)51-27-29-52(30-28-51)63-42-55(67-34-32-59(45-73-67)68(2,3)4)31-33-62(63)61-12-6-5-11-60(61)57-39-49(17-15-47-19-23-53(24-20-47)65-13-7-9-35-71-65)38-50(40-57)18-16-48-21-25-54(26-22-48)66-14-8-10-36-72-66;/h5-14,19-23,25,27-30,32-42,45H,15-18H2,1-4H3;/q-3;+3.

What are the key properties of 5-[4-[2-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]-5-(5-tert-butyl-2-pyridinyl)benzene-4-id-1-yl]phenyl]-3-methylbenzene-1,2-dicarbonitrile;iridium(3+)?

5-[4-[2-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]-5-(5-tert-butyl-2-pyridinyl)benzene-4-id-1-yl]phenyl]-3-methylbenzene-1,2-dicarbonitrile;iridium(3+) has a molecular weight of 1131.42 g/mol, XLogP of 15.86, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[2-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]-5-(5-tert-butyl-2-pyridinyl)benzene-4-id-1-yl]phenyl]-3-methylbenzene-1,2-dicarbonitrile;iridium(3+) is sourced from PubChem (CID 169297617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).