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

C72H48IrN3O — CID 153458046

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

iridium(3+);4-(4-methyldibenzofuran-3-yl)-2-[4-[2-[3-[2-[4-(4-methyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]-5-[2-[4-(5-methyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine (PubChem CID 153458046) has the molecular formula C72H48IrN3O and a molecular weight of 1163.41 g/mol. Its IUPAC name is iridium(3+);4-(4-methyldibenzofuran-3-yl)-2-[4-[2-[3-[2-[4-(4-methyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]-5-[2-[4-(5-methyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine.

Molecular Properties

• Compound Name: iridium(3+);4-(4-methyldibenzofuran-3-yl)-2-[4-[2-[3-[2-[4-(4-methyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]-5-[2-[4-(5-methyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine
• PubChem CID: 153458046
• Molecular Formula: C72H48IrN3O
• Molecular Weight: 1163.41 g/mol
• Exact Mass: 1163.34
• IUPAC Name: iridium(3+);4-(4-methyldibenzofuran-3-yl)-2-[4-[2-[3-[2-[4-(4-methyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]-5-[2-[4-(5-methyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine
• SMILES: Cc1ccc(-c2[c-]cc(-c3ccccc3-c3cc(-c4ccccc4-c4c[c-]c(-c5cc(C)ccn5)cc4)cc(-c4ccccc4-c4c[c-]c(-c5cc(-c6ccc7c(oc8ccccc87)c6C)ccn5)cc4)c3)cc2)nc1.[Ir+3]
• InChI: InChI=1S/C72H48N3O.Ir/c1-46-36-38-73-69(40-46)53-29-23-50(24-30-53)61-13-5-8-16-64(61)57-41-56(63-15-7-4-12-60(63)49-21-27-52(28-22-49)68-35-20-47(2)45-75-68)42-58(43-57)65-17-9-6-14-62(65)51-25-31-54(32-26-51)70-44-55(37-39-74-70)59-33-34-67-66-18-10-11-19-71(66)76-72(67)48(59)3;/h4-27,29,31,33-45H,1-3H3;/q-3;+3
• InChIKey: XDAMUDNRANWYHN-UHFFFAOYSA-N
• XLogP: 18.76
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1163.41
LogP ≤ 5	18.76
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+);4-(4-methyldibenzofuran-3-yl)-2-[4-[2-[3-[2-[4-(4-methyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]-5-[2-[4-(5-methyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine?

The IUPAC name of iridium(3+);4-(4-methyldibenzofuran-3-yl)-2-[4-[2-[3-[2-[4-(4-methyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]-5-[2-[4-(5-methyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine (CID 153458046) is iridium(3+);4-(4-methyldibenzofuran-3-yl)-2-[4-[2-[3-[2-[4-(4-methyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]-5-[2-[4-(5-methyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine.

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

The canonical SMILES for iridium(3+);4-(4-methyldibenzofuran-3-yl)-2-[4-[2-[3-[2-[4-(4-methyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]-5-[2-[4-(5-methyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine is Cc1ccc(-c2[c-]cc(-c3ccccc3-c3cc(-c4ccccc4-c4c[c-]c(-c5cc(C)ccn5)cc4)cc(-c4ccccc4-c4c[c-]c(-c5cc(-c6ccc7c(oc8ccccc87)c6C)ccn5)cc4)c3)cc2)nc1.[Ir+3].

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

The InChIKey is XDAMUDNRANWYHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H48N3O.Ir/c1-46-36-38-73-69(40-46)53-29-23-50(24-30-53)61-13-5-8-16-64(61)57-41-56(63-15-7-4-12-60(63)49-21-27-52(28-22-49)68-35-20-47(2)45-75-68)42-58(43-57)65-17-9-6-14-62(65)51-25-31-54(32-26-51)70-44-55(37-39-74-70)59-33-34-67-66-18-10-11-19-71(66)76-72(67)48(59)3;/h4-27,29,31,33-45H,1-3H3;/q-3;+3.

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

iridium(3+);4-(4-methyldibenzofuran-3-yl)-2-[4-[2-[3-[2-[4-(4-methyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]-5-[2-[4-(5-methyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine has a molecular weight of 1163.41 g/mol, XLogP of 18.76, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for iridium(3+);4-(4-methyldibenzofuran-3-yl)-2-[4-[2-[3-[2-[4-(4-methyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]-5-[2-[4-(5-methyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine is sourced from PubChem (CID 153458046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).