5-[3-(4-tert-butyl-2-pyridinyl)benzene-4-id-1-yl]-8-[3-(4-methylphenyl)-5-phenylphenyl]isoquinoline;iridium;4-methyl-2-phenylpyridine

C55H45IrN3-2 — CID 171751767

About 5-[3-(4-tert-butyl-2-pyridinyl)benzene-4-id-1-yl]-8-[3-(4-methylphenyl)-5-phenylphenyl]isoquinoline;iridium;4-methyl-2-phenylpyridine

5-[3-(4-tert-butyl-2-pyridinyl)benzene-4-id-1-yl]-8-[3-(4-methylphenyl)-5-phenylphenyl]isoquinoline;iridium;4-methyl-2-phenylpyridine (PubChem CID 171751767) has the molecular formula C55H45IrN3-2 and a molecular weight of 940.20 g/mol. Its IUPAC name is 5-[3-(4-tert-butyl-2-pyridinyl)benzene-4-id-1-yl]-8-[3-(4-methylphenyl)-5-phenylphenyl]isoquinoline;iridium;4-methyl-2-phenylpyridine.

Molecular Properties

• Compound Name: 5-[3-(4-tert-butyl-2-pyridinyl)benzene-4-id-1-yl]-8-[3-(4-methylphenyl)-5-phenylphenyl]isoquinoline;iridium;4-methyl-2-phenylpyridine
• PubChem CID: 171751767
• Molecular Formula: C55H45IrN3-2
• Molecular Weight: 940.20 g/mol
• Exact Mass: 940.33
• IUPAC Name: 5-[3-(4-tert-butyl-2-pyridinyl)benzene-4-id-1-yl]-8-[3-(4-methylphenyl)-5-phenylphenyl]isoquinoline;iridium;4-methyl-2-phenylpyridine
• SMILES: Cc1ccc(-c2cc(-c3ccccc3)cc(-c3ccc(-c4cc[c-]c(-c5cc(C(C)(C)C)ccn5)c4)c4ccncc34)c2)cc1.Cc1ccnc(-c2[c-]cccc2)c1.[Ir]
• InChI: InChI=1S/C43H35N2.C12H10N.Ir/c1-29-13-15-31(16-14-29)35-24-34(30-9-6-5-7-10-30)25-36(26-35)39-18-17-38(40-20-21-44-28-41(39)40)32-11-8-12-33(23-32)42-27-37(19-22-45-42)43(2,3)4;1-10-7-8-13-12(9-10)11-5-3-2-4-6-11;/h5-11,13-28H,1-4H3;2-5,7-9H,1H3;/q2*-1
• InChIKey: HNRXWNHQIHOAFF-UHFFFAOYSA-N
• XLogP: 14.23
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	940.20
LogP ≤ 5	14.23
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 5-[3-(4-tert-butyl-2-pyridinyl)benzene-4-id-1-yl]-8-[3-(4-methylphenyl)-5-phenylphenyl]isoquinoline;iridium;4-methyl-2-phenylpyridine?

The IUPAC name of 5-[3-(4-tert-butyl-2-pyridinyl)benzene-4-id-1-yl]-8-[3-(4-methylphenyl)-5-phenylphenyl]isoquinoline;iridium;4-methyl-2-phenylpyridine (CID 171751767) is 5-[3-(4-tert-butyl-2-pyridinyl)benzene-4-id-1-yl]-8-[3-(4-methylphenyl)-5-phenylphenyl]isoquinoline;iridium;4-methyl-2-phenylpyridine.

What is the SMILES notation for 5-[3-(4-tert-butyl-2-pyridinyl)benzene-4-id-1-yl]-8-[3-(4-methylphenyl)-5-phenylphenyl]isoquinoline;iridium;4-methyl-2-phenylpyridine?

The canonical SMILES for 5-[3-(4-tert-butyl-2-pyridinyl)benzene-4-id-1-yl]-8-[3-(4-methylphenyl)-5-phenylphenyl]isoquinoline;iridium;4-methyl-2-phenylpyridine is Cc1ccc(-c2cc(-c3ccccc3)cc(-c3ccc(-c4cc[c-]c(-c5cc(C(C)(C)C)ccn5)c4)c4ccncc34)c2)cc1.Cc1ccnc(-c2[c-]cccc2)c1.[Ir].

What is the InChIKey of 5-[3-(4-tert-butyl-2-pyridinyl)benzene-4-id-1-yl]-8-[3-(4-methylphenyl)-5-phenylphenyl]isoquinoline;iridium;4-methyl-2-phenylpyridine?

The InChIKey is HNRXWNHQIHOAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H35N2.C12H10N.Ir/c1-29-13-15-31(16-14-29)35-24-34(30-9-6-5-7-10-30)25-36(26-35)39-18-17-38(40-20-21-44-28-41(39)40)32-11-8-12-33(23-32)42-27-37(19-22-45-42)43(2,3)4;1-10-7-8-13-12(9-10)11-5-3-2-4-6-11;/h5-11,13-28H,1-4H3;2-5,7-9H,1H3;/q2*-1;.

What are the key properties of 5-[3-(4-tert-butyl-2-pyridinyl)benzene-4-id-1-yl]-8-[3-(4-methylphenyl)-5-phenylphenyl]isoquinoline;iridium;4-methyl-2-phenylpyridine?

5-[3-(4-tert-butyl-2-pyridinyl)benzene-4-id-1-yl]-8-[3-(4-methylphenyl)-5-phenylphenyl]isoquinoline;iridium;4-methyl-2-phenylpyridine has a molecular weight of 940.20 g/mol, XLogP of 14.23, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(4-tert-butyl-2-pyridinyl)benzene-4-id-1-yl]-8-[3-(4-methylphenyl)-5-phenylphenyl]isoquinoline;iridium;4-methyl-2-phenylpyridine is sourced from PubChem (CID 171751767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).