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

C79H50IrN3 — CID 153458082

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

3-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-[4-(4-phenylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;iridium(3+) (PubChem CID 153458082) has the molecular formula C79H50IrN3 and a molecular weight of 1233.51 g/mol. Its IUPAC name is 3-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-[4-(4-phenylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;iridium(3+).

Molecular Properties

• Compound Name: 3-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-[4-(4-phenylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;iridium(3+)
• PubChem CID: 153458082
• Molecular Formula: C79H50IrN3
• Molecular Weight: 1233.51 g/mol
• Exact Mass: 1233.36
• IUPAC Name: 3-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-[4-(4-phenylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;iridium(3+)
• SMILES: [Ir+3].[c-]1cc(-c2ccccc2-c2cc(-c3ccccc3-c3c[c-]c(-c4ccccn4)cc3)cc(-c3ccccc3-c3c[c-]c(-c4cc5ccccc5cn4)cc3-c3ccc(-c4ccc(-c5ccccc5)cc4)cc3)c2)ccc1-c1ccccn1
• InChI: InChI=1S/C79H50N3.Ir/c1-2-16-54(17-3-1)55-28-30-56(31-29-55)57-32-34-60(35-33-57)76-51-64(79-52-63-18-4-5-19-65(63)53-82-79)44-45-75(76)74-25-11-10-24-73(74)68-49-66(71-22-8-6-20-69(71)58-36-40-61(41-37-58)77-26-12-14-46-80-77)48-67(50-68)72-23-9-7-21-70(72)59-38-42-62(43-39-59)78-27-13-15-47-81-78;/h1-40,42,45-53H;/q-3;+3
• InChIKey: QFJYHSJDBACLRQ-UHFFFAOYSA-N
• XLogP: 20.43
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1233.51
LogP ≤ 5	20.43
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 3-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-[4-(4-phenylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;iridium(3+)?

The IUPAC name of 3-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-[4-(4-phenylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;iridium(3+) (CID 153458082) is 3-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-[4-(4-phenylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;iridium(3+).

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

The canonical SMILES for 3-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-[4-(4-phenylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;iridium(3+) is [Ir+3].[c-]1cc(-c2ccccc2-c2cc(-c3ccccc3-c3c[c-]c(-c4ccccn4)cc3)cc(-c3ccccc3-c3c[c-]c(-c4cc5ccccc5cn4)cc3-c3ccc(-c4ccc(-c5ccccc5)cc4)cc3)c2)ccc1-c1ccccn1.

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

The InChIKey is QFJYHSJDBACLRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H50N3.Ir/c1-2-16-54(17-3-1)55-28-30-56(31-29-55)57-32-34-60(35-33-57)76-51-64(79-52-63-18-4-5-19-65(63)53-82-79)44-45-75(76)74-25-11-10-24-73(74)68-49-66(71-22-8-6-20-69(71)58-36-40-61(41-37-58)77-26-12-14-46-80-77)48-67(50-68)72-23-9-7-21-70(72)59-38-42-62(43-39-59)78-27-13-15-47-81-78;/h1-40,42,45-53H;/q-3;+3.

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

3-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-[4-(4-phenylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;iridium(3+) has a molecular weight of 1233.51 g/mol, XLogP of 20.43, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-[4-(4-phenylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;iridium(3+) is sourced from PubChem (CID 153458082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).