5-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-11-(trideuteriomethyl)-8-oxa-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;iridium(3+)

C75H47IrN4O — CID 153458026

About 5-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-11-(trideuteriomethyl)-8-oxa-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;iridium(3+)

5-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-11-(trideuteriomethyl)-8-oxa-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;iridium(3+) (PubChem CID 153458026) has the molecular formula C75H47IrN4O and a molecular weight of 1215.46 g/mol. Its IUPAC name is 5-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-11-(trideuteriomethyl)-8-oxa-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;iridium(3+).

Molecular Properties

• Compound Name: 5-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-11-(trideuteriomethyl)-8-oxa-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;iridium(3+)
• PubChem CID: 153458026
• Molecular Formula: C75H47IrN4O
• Molecular Weight: 1215.46 g/mol
• Exact Mass: 1215.36
• IUPAC Name: 5-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-11-(trideuteriomethyl)-8-oxa-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;iridium(3+)
• SMILES: [2H]C([2H])([2H])c1ccc2c(n1)oc1cc(-c3[c-]cc(-c4ccccc4-c4cc(-c5ccccc5-c5c[c-]c(-c6ccccn6)cc5)cc(-c5ccccc5-c5c[c-]c(-c6ccccn6)cc5)c4)c(-c4ccc(-c5ccccc5)cc4)c3)ncc12.[Ir+3]
• InChI: InChI=1S/C75H47N4O.Ir/c1-49-25-39-68-70-48-78-73(47-74(70)80-75(68)79-49)57-38-40-67(69(46-57)54-28-26-51(27-29-54)50-15-3-2-4-16-50)66-22-10-9-21-65(66)60-44-58(63-19-7-5-17-61(63)52-30-34-55(35-31-52)71-23-11-13-41-76-71)43-59(45-60)64-20-8-6-18-62(64)53-32-36-56(37-33-53)72-24-12-14-42-77-72;/h2-34,36,39-48H,1H3;/q-3;+3/i1D3
• InChIKey: TUBUXDXCUBUFHD-NIIDSAIPSA-N
• XLogP: 19.21
• TPSA: 64.70 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1215.46
LogP ≤ 5	19.21
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 5-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-11-(trideuteriomethyl)-8-oxa-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;iridium(3+)?

The IUPAC name of 5-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-11-(trideuteriomethyl)-8-oxa-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;iridium(3+) (CID 153458026) is 5-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-11-(trideuteriomethyl)-8-oxa-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;iridium(3+).

What is the SMILES notation for 5-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-11-(trideuteriomethyl)-8-oxa-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;iridium(3+)?

The canonical SMILES for 5-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-11-(trideuteriomethyl)-8-oxa-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;iridium(3+) is [2H]C([2H])([2H])c1ccc2c(n1)oc1cc(-c3[c-]cc(-c4ccccc4-c4cc(-c5ccccc5-c5c[c-]c(-c6ccccn6)cc5)cc(-c5ccccc5-c5c[c-]c(-c6ccccn6)cc5)c4)c(-c4ccc(-c5ccccc5)cc4)c3)ncc12.[Ir+3].

What is the InChIKey of 5-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-11-(trideuteriomethyl)-8-oxa-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;iridium(3+)?

The InChIKey is TUBUXDXCUBUFHD-NIIDSAIPSA-N. The full InChI is InChI=1S/C75H47N4O.Ir/c1-49-25-39-68-70-48-78-73(47-74(70)80-75(68)79-49)57-38-40-67(69(46-57)54-28-26-51(27-29-54)50-15-3-2-4-16-50)66-22-10-9-21-65(66)60-44-58(63-19-7-5-17-61(63)52-30-34-55(35-31-52)71-23-11-13-41-76-71)43-59(45-60)64-20-8-6-18-62(64)53-32-36-56(37-33-53)72-24-12-14-42-77-72;/h2-34,36,39-48H,1H3;/q-3;+3/i1D3;.

What are the key properties of 5-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-11-(trideuteriomethyl)-8-oxa-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;iridium(3+)?

5-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-11-(trideuteriomethyl)-8-oxa-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;iridium(3+) has a molecular weight of 1215.46 g/mol, XLogP of 19.21, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-11-(trideuteriomethyl)-8-oxa-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;iridium(3+) is sourced from PubChem (CID 153458026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).