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

C81H52IrN3 — CID 153458434

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

iridium(3+);2-phenyl-6-[4-[2-[3-[2-[2-(4-phenylphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]phenyl]-5-[2-[4-(6-phenyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine (PubChem CID 153458434) has the molecular formula C81H52IrN3 and a molecular weight of 1259.55 g/mol. Its IUPAC name is iridium(3+);2-phenyl-6-[4-[2-[3-[2-[2-(4-phenylphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]phenyl]-5-[2-[4-(6-phenyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine.

Molecular Properties

• Compound Name: iridium(3+);2-phenyl-6-[4-[2-[3-[2-[2-(4-phenylphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]phenyl]-5-[2-[4-(6-phenyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine
• PubChem CID: 153458434
• Molecular Formula: C81H52IrN3
• Molecular Weight: 1259.55 g/mol
• Exact Mass: 1259.38
• IUPAC Name: iridium(3+);2-phenyl-6-[4-[2-[3-[2-[2-(4-phenylphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]phenyl]-5-[2-[4-(6-phenyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine
• SMILES: [Ir+3].[c-]1cc(-c2ccccc2-c2cc(-c3ccccc3-c3c[c-]c(-c4cccc(-c5ccccc5)n4)cc3)cc(-c3ccccc3-c3c[c-]c(-c4cccc(-c5ccccc5)n4)cc3)c2)c(-c2ccc(-c3ccccc3)cc2)cc1-c1ccccn1
• InChI: InChI=1S/C81H52N3.Ir/c1-4-20-56(21-5-1)57-37-39-60(40-38-57)76-55-65(77-32-16-17-51-82-77)49-50-75(76)74-31-15-14-30-73(74)68-53-66(71-28-12-10-26-69(71)58-41-45-63(46-42-58)80-35-18-33-78(83-80)61-22-6-2-7-23-61)52-67(54-68)72-29-13-11-27-70(72)59-43-47-64(48-44-59)81-36-19-34-79(84-81)62-24-8-3-9-25-62;/h1-45,47,50-55H;/q-3;+3
• InChIKey: XSDBRMILCMVHHX-UHFFFAOYSA-N
• XLogP: 20.94
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1259.55
LogP ≤ 5	20.94
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-phenyl-6-[4-[2-[3-[2-[2-(4-phenylphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]phenyl]-5-[2-[4-(6-phenyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine?

The IUPAC name of iridium(3+);2-phenyl-6-[4-[2-[3-[2-[2-(4-phenylphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]phenyl]-5-[2-[4-(6-phenyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine (CID 153458434) is iridium(3+);2-phenyl-6-[4-[2-[3-[2-[2-(4-phenylphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]phenyl]-5-[2-[4-(6-phenyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine.

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

The canonical SMILES for iridium(3+);2-phenyl-6-[4-[2-[3-[2-[2-(4-phenylphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]phenyl]-5-[2-[4-(6-phenyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine is [Ir+3].[c-]1cc(-c2ccccc2-c2cc(-c3ccccc3-c3c[c-]c(-c4cccc(-c5ccccc5)n4)cc3)cc(-c3ccccc3-c3c[c-]c(-c4cccc(-c5ccccc5)n4)cc3)c2)c(-c2ccc(-c3ccccc3)cc2)cc1-c1ccccn1.

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

The InChIKey is XSDBRMILCMVHHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H52N3.Ir/c1-4-20-56(21-5-1)57-37-39-60(40-38-57)76-55-65(77-32-16-17-51-82-77)49-50-75(76)74-31-15-14-30-73(74)68-53-66(71-28-12-10-26-69(71)58-41-45-63(46-42-58)80-35-18-33-78(83-80)61-22-6-2-7-23-61)52-67(54-68)72-29-13-11-27-70(72)59-43-47-64(48-44-59)81-36-19-34-79(84-81)62-24-8-3-9-25-62;/h1-45,47,50-55H;/q-3;+3.

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

iridium(3+);2-phenyl-6-[4-[2-[3-[2-[2-(4-phenylphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]phenyl]-5-[2-[4-(6-phenyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine has a molecular weight of 1259.55 g/mol, XLogP of 20.94, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for iridium(3+);2-phenyl-6-[4-[2-[3-[2-[2-(4-phenylphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]phenyl]-5-[2-[4-(6-phenyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine is sourced from PubChem (CID 153458434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).