iridium(3+);4-methyl-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]-3-(4-phenylphenyl)benzene-6-id-1-yl]quinoline

C76H52IrN3 — CID 153458099

About iridium(3+);4-methyl-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]-3-(4-phenylphenyl)benzene-6-id-1-yl]quinoline

iridium(3+);4-methyl-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]-3-(4-phenylphenyl)benzene-6-id-1-yl]quinoline (PubChem CID 153458099) has the molecular formula C76H52IrN3 and a molecular weight of 1199.49 g/mol. Its IUPAC name is iridium(3+);4-methyl-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]-3-(4-phenylphenyl)benzene-6-id-1-yl]quinoline.

Molecular Properties

• Compound Name: iridium(3+);4-methyl-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]-3-(4-phenylphenyl)benzene-6-id-1-yl]quinoline
• PubChem CID: 153458099
• Molecular Formula: C76H52IrN3
• Molecular Weight: 1199.49 g/mol
• Exact Mass: 1199.38
• IUPAC Name: iridium(3+);4-methyl-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]-3-(4-phenylphenyl)benzene-6-id-1-yl]quinoline
• SMILES: Cc1ccc(-c2[c-]cc(-c3ccccc3-c3cc(-c4ccccc4-c4c[c-]c(-c5cc(C)ccn5)cc4)cc(-c4ccccc4-c4c[c-]c(-c5cc(C)c6ccccc6n5)cc4-c4ccc(-c5ccccc5)cc4)c3)cc2)nc1.[Ir+3]
• InChI: InChI=1S/C76H52N3.Ir/c1-50-41-42-77-75(43-50)59-36-32-56(33-37-59)66-19-8-10-21-68(66)62-45-61(67-20-9-7-18-65(67)55-30-34-58(35-31-55)73-40-25-51(2)49-78-73)46-63(47-62)69-22-11-12-23-70(69)71-39-38-60(76-44-52(3)64-17-13-14-24-74(64)79-76)48-72(71)57-28-26-54(27-29-57)53-15-5-4-6-16-53;/h4-34,36,39-49H,1-3H3;/q-3;+3
• InChIKey: JWEWXPZDVAWIIM-UHFFFAOYSA-N
• XLogP: 19.69
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1199.49
LogP ≤ 5	19.69
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+);4-methyl-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]-3-(4-phenylphenyl)benzene-6-id-1-yl]quinoline?

The IUPAC name of iridium(3+);4-methyl-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]-3-(4-phenylphenyl)benzene-6-id-1-yl]quinoline (CID 153458099) is iridium(3+);4-methyl-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]-3-(4-phenylphenyl)benzene-6-id-1-yl]quinoline.

What is the SMILES notation for iridium(3+);4-methyl-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]-3-(4-phenylphenyl)benzene-6-id-1-yl]quinoline?

The canonical SMILES for iridium(3+);4-methyl-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]-3-(4-phenylphenyl)benzene-6-id-1-yl]quinoline is Cc1ccc(-c2[c-]cc(-c3ccccc3-c3cc(-c4ccccc4-c4c[c-]c(-c5cc(C)ccn5)cc4)cc(-c4ccccc4-c4c[c-]c(-c5cc(C)c6ccccc6n5)cc4-c4ccc(-c5ccccc5)cc4)c3)cc2)nc1.[Ir+3].

What is the InChIKey of iridium(3+);4-methyl-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]-3-(4-phenylphenyl)benzene-6-id-1-yl]quinoline?

The InChIKey is JWEWXPZDVAWIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H52N3.Ir/c1-50-41-42-77-75(43-50)59-36-32-56(33-37-59)66-19-8-10-21-68(66)62-45-61(67-20-9-7-18-65(67)55-30-34-58(35-31-55)73-40-25-51(2)49-78-73)46-63(47-62)69-22-11-12-23-70(69)71-39-38-60(76-44-52(3)64-17-13-14-24-74(64)79-76)48-72(71)57-28-26-54(27-29-57)53-15-5-4-6-16-53;/h4-34,36,39-49H,1-3H3;/q-3;+3.

What are the key properties of iridium(3+);4-methyl-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]-3-(4-phenylphenyl)benzene-6-id-1-yl]quinoline?

iridium(3+);4-methyl-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]-3-(4-phenylphenyl)benzene-6-id-1-yl]quinoline has a molecular weight of 1199.49 g/mol, XLogP of 19.69, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for iridium(3+);4-methyl-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]-3-(4-phenylphenyl)benzene-6-id-1-yl]quinoline is sourced from PubChem (CID 153458099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).