8-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-4-phenyl-7-(4-phenylphenyl)-10H-benzo[h]quinolin-10-ide;iridium(3+)

C77H48IrN3 — CID 153458734

About 8-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-4-phenyl-7-(4-phenylphenyl)-10H-benzo[h]quinolin-10-ide;iridium(3+)

8-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-4-phenyl-7-(4-phenylphenyl)-10H-benzo[h]quinolin-10-ide;iridium(3+) (PubChem CID 153458734) has the molecular formula C77H48IrN3 and a molecular weight of 1207.47 g/mol. Its IUPAC name is 8-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-4-phenyl-7-(4-phenylphenyl)-10H-benzo[h]quinolin-10-ide;iridium(3+).

Molecular Properties

• Compound Name: 8-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-4-phenyl-7-(4-phenylphenyl)-10H-benzo[h]quinolin-10-ide;iridium(3+)
• PubChem CID: 153458734
• Molecular Formula: C77H48IrN3
• Molecular Weight: 1207.47 g/mol
• Exact Mass: 1207.35
• IUPAC Name: 8-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-4-phenyl-7-(4-phenylphenyl)-10H-benzo[h]quinolin-10-ide;iridium(3+)
• SMILES: [Ir+3].[c-]1cc(-c2ccccc2-c2cc(-c3ccccc3-c3c[c-]c(-c4ccccn4)cc3)cc(-c3ccccc3-c3c[c-]c4c(ccc5c(-c6ccccc6)ccnc54)c3-c3ccc(-c4ccccc4)cc3)c2)ccc1-c1ccccn1
• InChI: InChI=1S/C77H48N3.Ir/c1-3-17-52(18-4-1)53-29-39-59(40-30-53)76-70(41-44-73-71(76)42-43-72-68(45-48-80-77(72)73)54-19-5-2-6-20-54)69-26-12-11-25-67(69)62-50-60(65-23-9-7-21-63(65)55-31-35-57(36-32-55)74-27-13-15-46-78-74)49-61(51-62)66-24-10-8-22-64(66)56-33-37-58(38-34-56)75-28-14-16-47-79-75;/h1-35,37,39-43,45-51H;/q-3;+3
• InChIKey: OXLGVRZKBZSDKR-UHFFFAOYSA-N
• XLogP: 19.91
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1207.47
LogP ≤ 5	19.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-4-phenyl-7-(4-phenylphenyl)-10H-benzo[h]quinolin-10-ide;iridium(3+)?

The IUPAC name of 8-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-4-phenyl-7-(4-phenylphenyl)-10H-benzo[h]quinolin-10-ide;iridium(3+) (CID 153458734) is 8-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-4-phenyl-7-(4-phenylphenyl)-10H-benzo[h]quinolin-10-ide;iridium(3+).

What is the SMILES notation for 8-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-4-phenyl-7-(4-phenylphenyl)-10H-benzo[h]quinolin-10-ide;iridium(3+)?

The canonical SMILES for 8-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-4-phenyl-7-(4-phenylphenyl)-10H-benzo[h]quinolin-10-ide;iridium(3+) is [Ir+3].[c-]1cc(-c2ccccc2-c2cc(-c3ccccc3-c3c[c-]c(-c4ccccn4)cc3)cc(-c3ccccc3-c3c[c-]c4c(ccc5c(-c6ccccc6)ccnc54)c3-c3ccc(-c4ccccc4)cc3)c2)ccc1-c1ccccn1.

What is the InChIKey of 8-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-4-phenyl-7-(4-phenylphenyl)-10H-benzo[h]quinolin-10-ide;iridium(3+)?

The InChIKey is OXLGVRZKBZSDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H48N3.Ir/c1-3-17-52(18-4-1)53-29-39-59(40-30-53)76-70(41-44-73-71(76)42-43-72-68(45-48-80-77(72)73)54-19-5-2-6-20-54)69-26-12-11-25-67(69)62-50-60(65-23-9-7-21-63(65)55-31-35-57(36-32-55)74-27-13-15-46-78-74)49-61(51-62)66-24-10-8-22-64(66)56-33-37-58(38-34-56)75-28-14-16-47-79-75;/h1-35,37,39-43,45-51H;/q-3;+3.

What are the key properties of 8-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-4-phenyl-7-(4-phenylphenyl)-10H-benzo[h]quinolin-10-ide;iridium(3+)?

8-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-4-phenyl-7-(4-phenylphenyl)-10H-benzo[h]quinolin-10-ide;iridium(3+) has a molecular weight of 1207.47 g/mol, XLogP of 19.91, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-4-phenyl-7-(4-phenylphenyl)-10H-benzo[h]quinolin-10-ide;iridium(3+) is sourced from PubChem (CID 153458734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).