1-[3-[4-[4,6-bis[3-(3,5-diphenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzene-6-id-1-yl]isoquinoline;iridium

C72H47IrN4- — CID 140786432

About 1-[3-[4-[4,6-bis[3-(3,5-diphenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzene-6-id-1-yl]isoquinoline;iridium

1-[3-[4-[4,6-bis[3-(3,5-diphenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzene-6-id-1-yl]isoquinoline;iridium (PubChem CID 140786432) has the molecular formula C72H47IrN4- and a molecular weight of 1160.41 g/mol. Its IUPAC name is 1-[3-[4-[4,6-bis[3-(3,5-diphenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzene-6-id-1-yl]isoquinoline;iridium.

Molecular Properties

• Compound Name: 1-[3-[4-[4,6-bis[3-(3,5-diphenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzene-6-id-1-yl]isoquinoline;iridium
• PubChem CID: 140786432
• Molecular Formula: C72H47IrN4-
• Molecular Weight: 1160.41 g/mol
• Exact Mass: 1160.34
• IUPAC Name: 1-[3-[4-[4,6-bis[3-(3,5-diphenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzene-6-id-1-yl]isoquinoline;iridium
• SMILES: [Ir].[c-]1ccc(-c2ccc(-c3nc(-c4cccc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)c4)nc(-c4cccc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)c4)n3)cc2)cc1-c1nccc2ccccc12
• InChI: InChI=1S/C72H47N4.Ir/c1-5-18-49(19-6-1)62-43-63(50-20-7-2-8-21-50)46-66(45-62)57-28-16-31-60(41-57)71-74-70(55-36-34-53(35-37-55)56-27-15-30-59(40-56)69-68-33-14-13-26-54(68)38-39-73-69)75-72(76-71)61-32-17-29-58(42-61)67-47-64(51-22-9-3-10-23-51)44-65(48-67)52-24-11-4-12-25-52;/h1-29,31-48H;/q-1
• InChIKey: XOQDLBSXGYCING-UHFFFAOYSA-N
• XLogP: 18.55
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1160.41
LogP ≤ 5	18.55
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 1-[3-[4-[4,6-bis[3-(3,5-diphenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzene-6-id-1-yl]isoquinoline;iridium?

The IUPAC name of 1-[3-[4-[4,6-bis[3-(3,5-diphenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzene-6-id-1-yl]isoquinoline;iridium (CID 140786432) is 1-[3-[4-[4,6-bis[3-(3,5-diphenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzene-6-id-1-yl]isoquinoline;iridium.

What is the SMILES notation for 1-[3-[4-[4,6-bis[3-(3,5-diphenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzene-6-id-1-yl]isoquinoline;iridium?

The canonical SMILES for 1-[3-[4-[4,6-bis[3-(3,5-diphenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzene-6-id-1-yl]isoquinoline;iridium is [Ir].[c-]1ccc(-c2ccc(-c3nc(-c4cccc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)c4)nc(-c4cccc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)c4)n3)cc2)cc1-c1nccc2ccccc12.

What is the InChIKey of 1-[3-[4-[4,6-bis[3-(3,5-diphenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzene-6-id-1-yl]isoquinoline;iridium?

The InChIKey is XOQDLBSXGYCING-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H47N4.Ir/c1-5-18-49(19-6-1)62-43-63(50-20-7-2-8-21-50)46-66(45-62)57-28-16-31-60(41-57)71-74-70(55-36-34-53(35-37-55)56-27-15-30-59(40-56)69-68-33-14-13-26-54(68)38-39-73-69)75-72(76-71)61-32-17-29-58(42-61)67-47-64(51-22-9-3-10-23-51)44-65(48-67)52-24-11-4-12-25-52;/h1-29,31-48H;/q-1;.

What are the key properties of 1-[3-[4-[4,6-bis[3-(3,5-diphenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzene-6-id-1-yl]isoquinoline;iridium?

1-[3-[4-[4,6-bis[3-(3,5-diphenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzene-6-id-1-yl]isoquinoline;iridium has a molecular weight of 1160.41 g/mol, XLogP of 18.55, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[4,6-bis[3-(3,5-diphenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzene-6-id-1-yl]isoquinoline;iridium is sourced from PubChem (CID 140786432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).