iridium(3+);2-[4-[2-[3-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]-5-[2-[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-6-id-1-yl]-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine

C71H50F6IrN3 — CID 153319855

About iridium(3+);2-[4-[2-[3-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]-5-[2-[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-6-id-1-yl]-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine

iridium(3+);2-[4-[2-[3-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]-5-[2-[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-6-id-1-yl]-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine (PubChem CID 153319855) has the molecular formula C71H50F6IrN3 and a molecular weight of 1251.41 g/mol. Its IUPAC name is iridium(3+);2-[4-[2-[3-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]-5-[2-[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-6-id-1-yl]-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine.

Molecular Properties

• Compound Name: iridium(3+);2-[4-[2-[3-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]-5-[2-[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-6-id-1-yl]-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine
• PubChem CID: 153319855
• Molecular Formula: C71H50F6IrN3
• Molecular Weight: 1251.41 g/mol
• Exact Mass: 1251.35
• IUPAC Name: iridium(3+);2-[4-[2-[3-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]-5-[2-[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-6-id-1-yl]-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine
• SMILES: CC(C)(c1ccc(-c2[c-]cc(-c3ccccc3-c3cc(-c4ccccc4-c4c[c-]c(-c5cc(C(C)(C)C(F)(F)F)ccn5)cc4)cc(-c4ccccc4-c4c[c-]c(-c5ccccn5)cc4-c4ccccc4)c3)cc2)nc1)C(F)(F)F.[Ir+3]
• InChI: InChI=1S/C71H50F6N3.Ir/c1-68(2,70(72,73)74)55-37-39-79-67(44-55)50-31-27-48(28-32-50)58-19-9-11-21-60(58)53-40-52(59-20-10-8-18-57(59)47-25-29-49(30-26-47)66-36-34-56(45-80-66)69(3,4)71(75,76)77)41-54(42-53)61-22-12-13-23-62(61)63-35-33-51(65-24-14-15-38-78-65)43-64(63)46-16-6-5-7-17-46;/h5-29,31,34-45H,1-4H3;/q-3;+3
• InChIKey: MSYYFBNTQBKNFO-UHFFFAOYSA-N
• XLogP: 19.62
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1251.41
LogP ≤ 5	19.62
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 iridium(3+);2-[4-[2-[3-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]-5-[2-[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-6-id-1-yl]-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine?

The IUPAC name of iridium(3+);2-[4-[2-[3-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]-5-[2-[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-6-id-1-yl]-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine (CID 153319855) is iridium(3+);2-[4-[2-[3-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]-5-[2-[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-6-id-1-yl]-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine.

What is the SMILES notation for iridium(3+);2-[4-[2-[3-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]-5-[2-[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-6-id-1-yl]-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine?

The canonical SMILES for iridium(3+);2-[4-[2-[3-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]-5-[2-[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-6-id-1-yl]-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine is CC(C)(c1ccc(-c2[c-]cc(-c3ccccc3-c3cc(-c4ccccc4-c4c[c-]c(-c5cc(C(C)(C)C(F)(F)F)ccn5)cc4)cc(-c4ccccc4-c4c[c-]c(-c5ccccn5)cc4-c4ccccc4)c3)cc2)nc1)C(F)(F)F.[Ir+3].

What is the InChIKey of iridium(3+);2-[4-[2-[3-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]-5-[2-[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-6-id-1-yl]-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine?

The InChIKey is MSYYFBNTQBKNFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H50F6N3.Ir/c1-68(2,70(72,73)74)55-37-39-79-67(44-55)50-31-27-48(28-32-50)58-19-9-11-21-60(58)53-40-52(59-20-10-8-18-57(59)47-25-29-49(30-26-47)66-36-34-56(45-80-66)69(3,4)71(75,76)77)41-54(42-53)61-22-12-13-23-62(61)63-35-33-51(65-24-14-15-38-78-65)43-64(63)46-16-6-5-7-17-46;/h5-29,31,34-45H,1-4H3;/q-3;+3.

What are the key properties of iridium(3+);2-[4-[2-[3-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]-5-[2-[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-6-id-1-yl]-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine?

iridium(3+);2-[4-[2-[3-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]-5-[2-[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-6-id-1-yl]-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine has a molecular weight of 1251.41 g/mol, XLogP of 19.62, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for iridium(3+);2-[4-[2-[3-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]-5-[2-[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-6-id-1-yl]-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine is sourced from PubChem (CID 153319855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).