7-[2-[3-[2-(1,9-dihydro-[1,3]oxazolo[3,4-a]quinoline-1,9-diid-7-yl)phenyl]-5-[2-[6-[3-(4-phenylphenyl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-1,9-dihydro-[1,3]oxazolo[3,4-a]quinoline-1,9-diide;iridium

C69H42IrN3O2-5 — CID 153458729

About 7-[2-[3-[2-(1,9-dihydro-[1,3]oxazolo[3,4-a]quinoline-1,9-diid-7-yl)phenyl]-5-[2-[6-[3-(4-phenylphenyl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-1,9-dihydro-[1,3]oxazolo[3,4-a]quinoline-1,9-diide;iridium

7-[2-[3-[2-(1,9-dihydro-[1,3]oxazolo[3,4-a]quinoline-1,9-diid-7-yl)phenyl]-5-[2-[6-[3-(4-phenylphenyl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-1,9-dihydro-[1,3]oxazolo[3,4-a]quinoline-1,9-diide;iridium (PubChem CID 153458729) has the molecular formula C69H42IrN3O2-5 and a molecular weight of 1137.33 g/mol. Its IUPAC name is 7-[2-[3-[2-(1,9-dihydro-[1,3]oxazolo[3,4-a]quinoline-1,9-diid-7-yl)phenyl]-5-[2-[6-[3-(4-phenylphenyl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-1,9-dihydro-[1,3]oxazolo[3,4-a]quinoline-1,9-diide;iridium.

Molecular Properties

• Compound Name: 7-[2-[3-[2-(1,9-dihydro-[1,3]oxazolo[3,4-a]quinoline-1,9-diid-7-yl)phenyl]-5-[2-[6-[3-(4-phenylphenyl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-1,9-dihydro-[1,3]oxazolo[3,4-a]quinoline-1,9-diide;iridium
• PubChem CID: 153458729
• Molecular Formula: C69H42IrN3O2-5
• Molecular Weight: 1137.33 g/mol
• Exact Mass: 1137.29
• IUPAC Name: 7-[2-[3-[2-(1,9-dihydro-[1,3]oxazolo[3,4-a]quinoline-1,9-diid-7-yl)phenyl]-5-[2-[6-[3-(4-phenylphenyl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-1,9-dihydro-[1,3]oxazolo[3,4-a]quinoline-1,9-diide;iridium
• SMILES: [Ir].[c-]1ccc(-c2ccc(-c3ccccc3)cc2)cc1-c1ccc(-c2ccccc2-c2cc(-c3ccccc3-c3c[c-]c4c(c3)C=CC3=CO[CH-]N34)cc(-c3ccccc3-c3c[c-]c4c(c3)C=CC3=CO[CH-]N34)c2)cn1
• InChI: InChI=1S/C69H42N3O2.Ir/c1-2-11-46(12-3-1)47-21-23-48(24-22-47)49-13-10-14-52(35-49)67-32-27-55(41-70-67)63-17-6-9-20-66(63)58-39-56(64-18-7-4-15-61(64)50-28-33-68-53(36-50)25-30-59-42-73-44-71(59)68)38-57(40-58)65-19-8-5-16-62(65)51-29-34-69-54(37-51)26-31-60-43-74-45-72(60)69;/h1-13,15-32,35-45H;/q-5
• InChIKey: PQLVZJNZMGSIPI-UHFFFAOYSA-N
• XLogP: 17.13
• TPSA: 37.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1137.33
LogP ≤ 5	17.13
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 7-[2-[3-[2-(1,9-dihydro-[1,3]oxazolo[3,4-a]quinoline-1,9-diid-7-yl)phenyl]-5-[2-[6-[3-(4-phenylphenyl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-1,9-dihydro-[1,3]oxazolo[3,4-a]quinoline-1,9-diide;iridium?

The IUPAC name of 7-[2-[3-[2-(1,9-dihydro-[1,3]oxazolo[3,4-a]quinoline-1,9-diid-7-yl)phenyl]-5-[2-[6-[3-(4-phenylphenyl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-1,9-dihydro-[1,3]oxazolo[3,4-a]quinoline-1,9-diide;iridium (CID 153458729) is 7-[2-[3-[2-(1,9-dihydro-[1,3]oxazolo[3,4-a]quinoline-1,9-diid-7-yl)phenyl]-5-[2-[6-[3-(4-phenylphenyl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-1,9-dihydro-[1,3]oxazolo[3,4-a]quinoline-1,9-diide;iridium.

What is the SMILES notation for 7-[2-[3-[2-(1,9-dihydro-[1,3]oxazolo[3,4-a]quinoline-1,9-diid-7-yl)phenyl]-5-[2-[6-[3-(4-phenylphenyl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-1,9-dihydro-[1,3]oxazolo[3,4-a]quinoline-1,9-diide;iridium?

The canonical SMILES for 7-[2-[3-[2-(1,9-dihydro-[1,3]oxazolo[3,4-a]quinoline-1,9-diid-7-yl)phenyl]-5-[2-[6-[3-(4-phenylphenyl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-1,9-dihydro-[1,3]oxazolo[3,4-a]quinoline-1,9-diide;iridium is [Ir].[c-]1ccc(-c2ccc(-c3ccccc3)cc2)cc1-c1ccc(-c2ccccc2-c2cc(-c3ccccc3-c3c[c-]c4c(c3)C=CC3=CO[CH-]N34)cc(-c3ccccc3-c3c[c-]c4c(c3)C=CC3=CO[CH-]N34)c2)cn1.

What is the InChIKey of 7-[2-[3-[2-(1,9-dihydro-[1,3]oxazolo[3,4-a]quinoline-1,9-diid-7-yl)phenyl]-5-[2-[6-[3-(4-phenylphenyl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-1,9-dihydro-[1,3]oxazolo[3,4-a]quinoline-1,9-diide;iridium?

The InChIKey is PQLVZJNZMGSIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H42N3O2.Ir/c1-2-11-46(12-3-1)47-21-23-48(24-22-47)49-13-10-14-52(35-49)67-32-27-55(41-70-67)63-17-6-9-20-66(63)58-39-56(64-18-7-4-15-61(64)50-28-33-68-53(36-50)25-30-59-42-73-44-71(59)68)38-57(40-58)65-19-8-5-16-62(65)51-29-34-69-54(37-51)26-31-60-43-74-45-72(60)69;/h1-13,15-32,35-45H;/q-5;.

What are the key properties of 7-[2-[3-[2-(1,9-dihydro-[1,3]oxazolo[3,4-a]quinoline-1,9-diid-7-yl)phenyl]-5-[2-[6-[3-(4-phenylphenyl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-1,9-dihydro-[1,3]oxazolo[3,4-a]quinoline-1,9-diide;iridium?

7-[2-[3-[2-(1,9-dihydro-[1,3]oxazolo[3,4-a]quinoline-1,9-diid-7-yl)phenyl]-5-[2-[6-[3-(4-phenylphenyl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-1,9-dihydro-[1,3]oxazolo[3,4-a]quinoline-1,9-diide;iridium has a molecular weight of 1137.33 g/mol, XLogP of 17.13, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[3-[2-(1,9-dihydro-[1,3]oxazolo[3,4-a]quinoline-1,9-diid-7-yl)phenyl]-5-[2-[6-[3-(4-phenylphenyl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-1,9-dihydro-[1,3]oxazolo[3,4-a]quinoline-1,9-diide;iridium is sourced from PubChem (CID 153458729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).