iridium;4-(2,3,4,5,6-pentakis-phenylphenyl)-2-[3-(2,3,4,5,6-pentakis-phenylphenyl)benzene-6-id-1-yl]pyridine

C83H56IrN- — CID 153429636

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

iridium;4-(2,3,4,5,6-pentakis-phenylphenyl)-2-[3-(2,3,4,5,6-pentakis-phenylphenyl)benzene-6-id-1-yl]pyridine (PubChem CID 153429636) has the molecular formula C83H56IrN- and a molecular weight of 1259.59 g/mol. Its IUPAC name is iridium;4-(2,3,4,5,6-pentakis-phenylphenyl)-2-[3-(2,3,4,5,6-pentakis-phenylphenyl)benzene-6-id-1-yl]pyridine.

Molecular Properties

• Compound Name: iridium;4-(2,3,4,5,6-pentakis-phenylphenyl)-2-[3-(2,3,4,5,6-pentakis-phenylphenyl)benzene-6-id-1-yl]pyridine
• PubChem CID: 153429636
• Molecular Formula: C83H56IrN-
• Molecular Weight: 1259.59 g/mol
• Exact Mass: 1259.40
• IUPAC Name: iridium;4-(2,3,4,5,6-pentakis-phenylphenyl)-2-[3-(2,3,4,5,6-pentakis-phenylphenyl)benzene-6-id-1-yl]pyridine
• SMILES: [Ir].[c-]1ccc(-c2c(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c2-c2ccccc2)cc1-c1cc(-c2c(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c2-c2ccccc2)ccn1
• InChI: InChI=1S/C83H56N.Ir/c1-11-32-58(33-12-1)72-74(60-36-15-3-16-37-60)78(64-44-23-7-24-45-64)82(79(65-46-25-8-26-47-65)75(72)61-38-17-4-18-39-61)69-53-31-52-68(56-69)71-57-70(54-55-84-71)83-80(66-48-27-9-28-49-66)76(62-40-19-5-20-41-62)73(59-34-13-2-14-35-59)77(63-42-21-6-22-43-63)81(83)67-50-29-10-30-51-67;/h1-51,53-57H;/q-1
• InChIKey: JJCIZBAFUCGTLC-UHFFFAOYSA-N
• XLogP: 22.55
• TPSA: 12.89 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 13
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1259.59
LogP ≤ 5	22.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of iridium;4-(2,3,4,5,6-pentakis-phenylphenyl)-2-[3-(2,3,4,5,6-pentakis-phenylphenyl)benzene-6-id-1-yl]pyridine (CID 153429636) is iridium;4-(2,3,4,5,6-pentakis-phenylphenyl)-2-[3-(2,3,4,5,6-pentakis-phenylphenyl)benzene-6-id-1-yl]pyridine.

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

The canonical SMILES for iridium;4-(2,3,4,5,6-pentakis-phenylphenyl)-2-[3-(2,3,4,5,6-pentakis-phenylphenyl)benzene-6-id-1-yl]pyridine is [Ir].[c-]1ccc(-c2c(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c2-c2ccccc2)cc1-c1cc(-c2c(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c2-c2ccccc2)ccn1.

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

The InChIKey is JJCIZBAFUCGTLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H56N.Ir/c1-11-32-58(33-12-1)72-74(60-36-15-3-16-37-60)78(64-44-23-7-24-45-64)82(79(65-46-25-8-26-47-65)75(72)61-38-17-4-18-39-61)69-53-31-52-68(56-69)71-57-70(54-55-84-71)83-80(66-48-27-9-28-49-66)76(62-40-19-5-20-41-62)73(59-34-13-2-14-35-59)77(63-42-21-6-22-43-63)81(83)67-50-29-10-30-51-67;/h1-51,53-57H;/q-1;.

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

iridium;4-(2,3,4,5,6-pentakis-phenylphenyl)-2-[3-(2,3,4,5,6-pentakis-phenylphenyl)benzene-6-id-1-yl]pyridine has a molecular weight of 1259.59 g/mol, XLogP of 22.55, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;4-(2,3,4,5,6-pentakis-phenylphenyl)-2-[3-(2,3,4,5,6-pentakis-phenylphenyl)benzene-6-id-1-yl]pyridine is sourced from PubChem (CID 153429636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).