5-[2-[2-[5-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3H-pyridin-3-id-2-yl]-3H-pyridin-3-id-5-yl]phenyl]-1-N,3-N-dimethyl-1-N,3-N-bis(4-pyridin-2-ylbenzene-5-id-1-yl)benzene-1,3-dicarboxamide;bis(iridium(3+))

C94H60Ir2N8O2 — CID 152846356

About 5-[2-[2-[5-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3H-pyridin-3-id-2-yl]-3H-pyridin-3-id-5-yl]phenyl]-1-N,3-N-dimethyl-1-N,3-N-bis(4-pyridin-2-ylbenzene-5-id-1-yl)benzene-1,3-dicarboxamide;bis(iridium(3+))

5-[2-[2-[5-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3H-pyridin-3-id-2-yl]-3H-pyridin-3-id-5-yl]phenyl]-1-N,3-N-dimethyl-1-N,3-N-bis(4-pyridin-2-ylbenzene-5-id-1-yl)benzene-1,3-dicarboxamide;bis(iridium(3+)) (PubChem CID 152846356) has the molecular formula C94H60Ir2N8O2 and a molecular weight of 1718.00 g/mol. Its IUPAC name is 5-[2-[2-[5-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3H-pyridin-3-id-2-yl]-3H-pyridin-3-id-5-yl]phenyl]-1-N,3-N-dimethyl-1-N,3-N-bis(4-pyridin-2-ylbenzene-5-id-1-yl)benzene-1,3-dicarboxamide;bis(iridium(3+)).

Molecular Properties

• Compound Name: 5-[2-[2-[5-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3H-pyridin-3-id-2-yl]-3H-pyridin-3-id-5-yl]phenyl]-1-N,3-N-dimethyl-1-N,3-N-bis(4-pyridin-2-ylbenzene-5-id-1-yl)benzene-1,3-dicarboxamide;bis(iridium(3+))
• PubChem CID: 152846356
• Molecular Formula: C94H60Ir2N8O2
• Molecular Weight: 1718.00 g/mol
• Exact Mass: 1718.41
• IUPAC Name: 5-[2-[2-[5-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3H-pyridin-3-id-2-yl]-3H-pyridin-3-id-5-yl]phenyl]-1-N,3-N-dimethyl-1-N,3-N-bis(4-pyridin-2-ylbenzene-5-id-1-yl)benzene-1,3-dicarboxamide;bis(iridium(3+))
• SMILES: CN(C(=O)c1cc(C(=O)N(C)c2c[c-]c(-c3ccccn3)cc2)cc(-c2ccccc2-c2c[c-]c(-c3[c-]cc(-c4ccccc4-c4cc(-c5ccccc5-c5c[c-]c(-c6ccccn6)cc5)cc(-c5ccccc5-c5c[c-]c(-c6ccccn6)cc5)c4)cn3)nc2)c1)c1c[c-]c(-c2ccccn2)cc1.[Ir+3].[Ir+3]
• InChI: InChI=1S/C94H60N8O2.2Ir/c1-101(77-45-39-67(40-46-77)89-29-13-17-53-97-89)93(103)75-58-74(59-76(60-75)94(104)102(2)78-47-41-68(42-48-78)90-30-14-18-54-98-90)86-26-10-6-22-82(86)70-44-50-92(100-62-70)91-49-43-69(61-99-91)81-21-5-9-25-85(81)73-56-71(83-23-7-3-19-79(83)63-31-35-65(36-32-63)87-27-11-15-51-95-87)55-72(57-73)84-24-8-4-20-80(84)64-33-37-66(38-34-64)88-28-12-16-52-96-88;;/h3-35,37,39,41,43-48,51-62H,1-2H3;;/q-6;2*+3
• InChIKey: KSVZMUUDSSLGBY-UHFFFAOYSA-N
• XLogP: 21.08
• TPSA: 117.96 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1718.00
LogP ≤ 5	21.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[5-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3H-pyridin-3-id-2-yl]-3H-pyridin-3-id-5-yl]phenyl]-1-N,3-N-dimethyl-1-N,3-N-bis(4-pyridin-2-ylbenzene-5-id-1-yl)benzene-1,3-dicarboxamide;bis(iridium(3+))?

The IUPAC name of 5-[2-[2-[5-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3H-pyridin-3-id-2-yl]-3H-pyridin-3-id-5-yl]phenyl]-1-N,3-N-dimethyl-1-N,3-N-bis(4-pyridin-2-ylbenzene-5-id-1-yl)benzene-1,3-dicarboxamide;bis(iridium(3+)) (CID 152846356) is 5-[2-[2-[5-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3H-pyridin-3-id-2-yl]-3H-pyridin-3-id-5-yl]phenyl]-1-N,3-N-dimethyl-1-N,3-N-bis(4-pyridin-2-ylbenzene-5-id-1-yl)benzene-1,3-dicarboxamide;bis(iridium(3+)).

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

The canonical SMILES for 5-[2-[2-[5-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3H-pyridin-3-id-2-yl]-3H-pyridin-3-id-5-yl]phenyl]-1-N,3-N-dimethyl-1-N,3-N-bis(4-pyridin-2-ylbenzene-5-id-1-yl)benzene-1,3-dicarboxamide;bis(iridium(3+)) is CN(C(=O)c1cc(C(=O)N(C)c2c[c-]c(-c3ccccn3)cc2)cc(-c2ccccc2-c2c[c-]c(-c3[c-]cc(-c4ccccc4-c4cc(-c5ccccc5-c5c[c-]c(-c6ccccn6)cc5)cc(-c5ccccc5-c5c[c-]c(-c6ccccn6)cc5)c4)cn3)nc2)c1)c1c[c-]c(-c2ccccn2)cc1.[Ir+3].[Ir+3].

What is the InChIKey of 5-[2-[2-[5-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3H-pyridin-3-id-2-yl]-3H-pyridin-3-id-5-yl]phenyl]-1-N,3-N-dimethyl-1-N,3-N-bis(4-pyridin-2-ylbenzene-5-id-1-yl)benzene-1,3-dicarboxamide;bis(iridium(3+))?

The InChIKey is KSVZMUUDSSLGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H60N8O2.2Ir/c1-101(77-45-39-67(40-46-77)89-29-13-17-53-97-89)93(103)75-58-74(59-76(60-75)94(104)102(2)78-47-41-68(42-48-78)90-30-14-18-54-98-90)86-26-10-6-22-82(86)70-44-50-92(100-62-70)91-49-43-69(61-99-91)81-21-5-9-25-85(81)73-56-71(83-23-7-3-19-79(83)63-31-35-65(36-32-63)87-27-11-15-51-95-87)55-72(57-73)84-24-8-4-20-80(84)64-33-37-66(38-34-64)88-28-12-16-52-96-88;;/h3-35,37,39,41,43-48,51-62H,1-2H3;;/q-6;2*+3.

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

5-[2-[2-[5-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3H-pyridin-3-id-2-yl]-3H-pyridin-3-id-5-yl]phenyl]-1-N,3-N-dimethyl-1-N,3-N-bis(4-pyridin-2-ylbenzene-5-id-1-yl)benzene-1,3-dicarboxamide;bis(iridium(3+)) has a molecular weight of 1718.00 g/mol, XLogP of 21.08, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[2-[5-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3H-pyridin-3-id-2-yl]-3H-pyridin-3-id-5-yl]phenyl]-1-N,3-N-dimethyl-1-N,3-N-bis(4-pyridin-2-ylbenzene-5-id-1-yl)benzene-1,3-dicarboxamide;bis(iridium(3+)) is sourced from PubChem (CID 152846356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).