5-[2-[3,5-bis[2-[4-(3,4,5-trimethylpyrazol-1-yl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]-2-[3-(4-phenylphenyl)benzene-6-id-1-yl]pyridine;iridium(3+)

C71H54IrN5 — CID 153458332

About 5-[2-[3,5-bis[2-[4-(3,4,5-trimethylpyrazol-1-yl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]-2-[3-(4-phenylphenyl)benzene-6-id-1-yl]pyridine;iridium(3+)

5-[2-[3,5-bis[2-[4-(3,4,5-trimethylpyrazol-1-yl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]-2-[3-(4-phenylphenyl)benzene-6-id-1-yl]pyridine;iridium(3+) (PubChem CID 153458332) has the molecular formula C71H54IrN5 and a molecular weight of 1169.46 g/mol. Its IUPAC name is 5-[2-[3,5-bis[2-[4-(3,4,5-trimethylpyrazol-1-yl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]-2-[3-(4-phenylphenyl)benzene-6-id-1-yl]pyridine;iridium(3+).

Molecular Properties

• Compound Name: 5-[2-[3,5-bis[2-[4-(3,4,5-trimethylpyrazol-1-yl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]-2-[3-(4-phenylphenyl)benzene-6-id-1-yl]pyridine;iridium(3+)
• PubChem CID: 153458332
• Molecular Formula: C71H54IrN5
• Molecular Weight: 1169.46 g/mol
• Exact Mass: 1169.40
• IUPAC Name: 5-[2-[3,5-bis[2-[4-(3,4,5-trimethylpyrazol-1-yl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]-2-[3-(4-phenylphenyl)benzene-6-id-1-yl]pyridine;iridium(3+)
• SMILES: Cc1nn(-c2[c-]cc(-c3ccccc3-c3cc(-c4ccccc4-c4c[c-]c(-n5nc(C)c(C)c5C)cc4)cc(-c4ccccc4-c4ccc(-c5[c-]ccc(-c6ccc(-c7ccccc7)cc6)c5)nc4)c3)cc2)c(C)c1C.[Ir+3]
• InChI: InChI=1S/C71H54N5.Ir/c1-46-48(3)73-75(50(46)5)63-36-31-55(32-37-63)65-21-10-13-24-68(65)60-42-61(69-25-14-11-22-66(69)56-33-38-64(39-34-56)76-51(6)47(2)49(4)74-76)44-62(43-60)70-26-15-12-23-67(70)59-35-40-71(72-45-59)58-20-16-19-57(41-58)54-29-27-53(28-30-54)52-17-8-7-9-18-52;/h7-19,21-36,38,40-45H,1-6H3;/q-3;+3
• InChIKey: UXUMQRHLDPTSAF-UHFFFAOYSA-N
• XLogP: 17.70
• TPSA: 48.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1169.46
LogP ≤ 5	17.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3,5-bis[2-[4-(3,4,5-trimethylpyrazol-1-yl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]-2-[3-(4-phenylphenyl)benzene-6-id-1-yl]pyridine;iridium(3+)?

The IUPAC name of 5-[2-[3,5-bis[2-[4-(3,4,5-trimethylpyrazol-1-yl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]-2-[3-(4-phenylphenyl)benzene-6-id-1-yl]pyridine;iridium(3+) (CID 153458332) is 5-[2-[3,5-bis[2-[4-(3,4,5-trimethylpyrazol-1-yl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]-2-[3-(4-phenylphenyl)benzene-6-id-1-yl]pyridine;iridium(3+).

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

The canonical SMILES for 5-[2-[3,5-bis[2-[4-(3,4,5-trimethylpyrazol-1-yl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]-2-[3-(4-phenylphenyl)benzene-6-id-1-yl]pyridine;iridium(3+) is Cc1nn(-c2[c-]cc(-c3ccccc3-c3cc(-c4ccccc4-c4c[c-]c(-n5nc(C)c(C)c5C)cc4)cc(-c4ccccc4-c4ccc(-c5[c-]ccc(-c6ccc(-c7ccccc7)cc6)c5)nc4)c3)cc2)c(C)c1C.[Ir+3].

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

The InChIKey is UXUMQRHLDPTSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H54N5.Ir/c1-46-48(3)73-75(50(46)5)63-36-31-55(32-37-63)65-21-10-13-24-68(65)60-42-61(69-25-14-11-22-66(69)56-33-38-64(39-34-56)76-51(6)47(2)49(4)74-76)44-62(43-60)70-26-15-12-23-67(70)59-35-40-71(72-45-59)58-20-16-19-57(41-58)54-29-27-53(28-30-54)52-17-8-7-9-18-52;/h7-19,21-36,38,40-45H,1-6H3;/q-3;+3.

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

5-[2-[3,5-bis[2-[4-(3,4,5-trimethylpyrazol-1-yl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]-2-[3-(4-phenylphenyl)benzene-6-id-1-yl]pyridine;iridium(3+) has a molecular weight of 1169.46 g/mol, XLogP of 17.70, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[3,5-bis[2-[4-(3,4,5-trimethylpyrazol-1-yl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]-2-[3-(4-phenylphenyl)benzene-6-id-1-yl]pyridine;iridium(3+) is sourced from PubChem (CID 153458332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).