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

C71H45IrN4 — CID 153458682

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

iridium(3+);2-[4-[2-[3-[2-[6-[3-(4-phenylphenyl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]-5-[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]indazole (PubChem CID 153458682) has the molecular formula C71H45IrN4 and a molecular weight of 1146.39 g/mol. Its IUPAC name is iridium(3+);2-[4-[2-[3-[2-[6-[3-(4-phenylphenyl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]-5-[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]indazole.

Molecular Properties

• Compound Name: iridium(3+);2-[4-[2-[3-[2-[6-[3-(4-phenylphenyl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]-5-[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]indazole
• PubChem CID: 153458682
• Molecular Formula: C71H45IrN4
• Molecular Weight: 1146.39 g/mol
• Exact Mass: 1146.33
• IUPAC Name: iridium(3+);2-[4-[2-[3-[2-[6-[3-(4-phenylphenyl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]-5-[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]indazole
• SMILES: [Ir+3].[c-]1ccccc1-c1ccc(-c2ccccc2-c2cc(-c3ccccc3-c3c[c-]c(-n4cc5ccccc5n4)cc3)cc(-c3ccccc3-c3ccc(-c4[c-]ccc(-c5ccc(-c6ccccc6)cc5)c4)nc3)c2)cn1
• InChI: InChI=1S/C71H45N4.Ir/c1-3-16-49(17-4-1)50-30-32-51(33-31-50)54-21-15-22-55(42-54)70-41-37-57(47-73-70)65-25-10-13-28-68(65)61-44-59(43-60(45-61)67-27-12-9-24-64(67)56-36-40-69(72-46-56)53-18-5-2-6-19-53)66-26-11-8-23-63(66)52-34-38-62(39-35-52)75-48-58-20-7-14-29-71(58)74-75;/h1-18,20-21,23-38,40-48H;/q-3;+3
• InChIKey: ZXUAHTQSFBLUED-UHFFFAOYSA-N
• XLogP: 17.88
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1146.39
LogP ≤ 5	17.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-[6-[3-(4-phenylphenyl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]-5-[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]indazole?

The IUPAC name of iridium(3+);2-[4-[2-[3-[2-[6-[3-(4-phenylphenyl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]-5-[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]indazole (CID 153458682) is iridium(3+);2-[4-[2-[3-[2-[6-[3-(4-phenylphenyl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]-5-[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]indazole.

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

The canonical SMILES for iridium(3+);2-[4-[2-[3-[2-[6-[3-(4-phenylphenyl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]-5-[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]indazole is [Ir+3].[c-]1ccccc1-c1ccc(-c2ccccc2-c2cc(-c3ccccc3-c3c[c-]c(-n4cc5ccccc5n4)cc3)cc(-c3ccccc3-c3ccc(-c4[c-]ccc(-c5ccc(-c6ccccc6)cc5)c4)nc3)c2)cn1.

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

The InChIKey is ZXUAHTQSFBLUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H45N4.Ir/c1-3-16-49(17-4-1)50-30-32-51(33-31-50)54-21-15-22-55(42-54)70-41-37-57(47-73-70)65-25-10-13-28-68(65)61-44-59(43-60(45-61)67-27-12-9-24-64(67)56-36-40-69(72-46-56)53-18-5-2-6-19-53)66-26-11-8-23-63(66)52-34-38-62(39-35-52)75-48-58-20-7-14-29-71(58)74-75;/h1-18,20-21,23-38,40-48H;/q-3;+3.

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

iridium(3+);2-[4-[2-[3-[2-[6-[3-(4-phenylphenyl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]-5-[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]indazole has a molecular weight of 1146.39 g/mol, XLogP of 17.88, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for iridium(3+);2-[4-[2-[3-[2-[6-[3-(4-phenylphenyl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]-5-[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]indazole is sourced from PubChem (CID 153458682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).