2-[4-[2-[3,5-bis[2-[4-(5-methyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-6-id-1-yl]-6-phenylpyridine;carbanide;iridium

C66H47IrN3-4 — CID 166046651

About 2-[4-[2-[3,5-bis[2-[4-(5-methyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-6-id-1-yl]-6-phenylpyridine;carbanide;iridium

2-[4-[2-[3,5-bis[2-[4-(5-methyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-6-id-1-yl]-6-phenylpyridine;carbanide;iridium (PubChem CID 166046651) has the molecular formula C66H47IrN3-4 and a molecular weight of 1074.34 g/mol. Its IUPAC name is 2-[4-[2-[3,5-bis[2-[4-(5-methyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-6-id-1-yl]-6-phenylpyridine;carbanide;iridium.

Molecular Properties

• Compound Name: 2-[4-[2-[3,5-bis[2-[4-(5-methyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-6-id-1-yl]-6-phenylpyridine;carbanide;iridium
• PubChem CID: 166046651
• Molecular Formula: C66H47IrN3-4
• Molecular Weight: 1074.34 g/mol
• Exact Mass: 1074.34
• IUPAC Name: 2-[4-[2-[3,5-bis[2-[4-(5-methyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-6-id-1-yl]-6-phenylpyridine;carbanide;iridium
• SMILES: Cc1ccc(-c2[c-]cc(-c3ccccc3-c3cc(-c4ccccc4-c4c[c-]c(-c5ccc(C)cn5)cc4)cc(-c4ccccc4-c4c[c-]c(-c5cccc(-c6ccccc6)n5)cc4)c3)cc2)nc1.[CH3-].[Ir]
• InChI: InChI=1S/C65H44N3.CH3.Ir/c1-44-23-37-62(66-42-44)50-31-25-46(26-32-50)56-15-6-9-18-59(56)53-39-54(60-19-10-7-16-57(60)47-27-33-51(34-28-47)63-38-24-45(2)43-67-63)41-55(40-53)61-20-11-8-17-58(61)48-29-35-52(36-30-48)65-22-12-21-64(68-65)49-13-4-3-5-14-49;;/h3-31,33,35,37-43H,1-2H3;1H3;/q-3;-1
• InChIKey: XCAMEUAFOVNWHP-UHFFFAOYSA-N
• XLogP: 17.01
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1074.34
LogP ≤ 5	17.01
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 2-[4-[2-[3,5-bis[2-[4-(5-methyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-6-id-1-yl]-6-phenylpyridine;carbanide;iridium?

The IUPAC name of 2-[4-[2-[3,5-bis[2-[4-(5-methyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-6-id-1-yl]-6-phenylpyridine;carbanide;iridium (CID 166046651) is 2-[4-[2-[3,5-bis[2-[4-(5-methyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-6-id-1-yl]-6-phenylpyridine;carbanide;iridium.

What is the SMILES notation for 2-[4-[2-[3,5-bis[2-[4-(5-methyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-6-id-1-yl]-6-phenylpyridine;carbanide;iridium?

The canonical SMILES for 2-[4-[2-[3,5-bis[2-[4-(5-methyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-6-id-1-yl]-6-phenylpyridine;carbanide;iridium is Cc1ccc(-c2[c-]cc(-c3ccccc3-c3cc(-c4ccccc4-c4c[c-]c(-c5ccc(C)cn5)cc4)cc(-c4ccccc4-c4c[c-]c(-c5cccc(-c6ccccc6)n5)cc4)c3)cc2)nc1.[CH3-].[Ir].

What is the InChIKey of 2-[4-[2-[3,5-bis[2-[4-(5-methyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-6-id-1-yl]-6-phenylpyridine;carbanide;iridium?

The InChIKey is XCAMEUAFOVNWHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H44N3.CH3.Ir/c1-44-23-37-62(66-42-44)50-31-25-46(26-32-50)56-15-6-9-18-59(56)53-39-54(60-19-10-7-16-57(60)47-27-33-51(34-28-47)63-38-24-45(2)43-67-63)41-55(40-53)61-20-11-8-17-58(61)48-29-35-52(36-30-48)65-22-12-21-64(68-65)49-13-4-3-5-14-49;;/h3-31,33,35,37-43H,1-2H3;1H3;/q-3;-1;.

What are the key properties of 2-[4-[2-[3,5-bis[2-[4-(5-methyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-6-id-1-yl]-6-phenylpyridine;carbanide;iridium?

2-[4-[2-[3,5-bis[2-[4-(5-methyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-6-id-1-yl]-6-phenylpyridine;carbanide;iridium has a molecular weight of 1074.34 g/mol, XLogP of 17.01, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[3,5-bis[2-[4-(5-methyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-6-id-1-yl]-6-phenylpyridine;carbanide;iridium is sourced from PubChem (CID 166046651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).