5-[3-[3,5-bis[methyl-(4-pyridin-2-ylbenzene-5-id-1-yl)carbamoyl]phenyl]-2-(4-pyrimidin-2-ylbenzene-3,5-diid-1-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+))

C80H54Ir2N10O4 — CID 153434553

About 5-[3-[3,5-bis[methyl-(4-pyridin-2-ylbenzene-5-id-1-yl)carbamoyl]phenyl]-2-(4-pyrimidin-2-ylbenzene-3,5-diid-1-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-[3-[3,5-bis[methyl-(4-pyridin-2-ylbenzene-5-id-1-yl)carbamoyl]phenyl]-2-(4-pyrimidin-2-ylbenzene-3,5-diid-1-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 153434553) has the molecular formula C80H54Ir2N10O4 and a molecular weight of 1603.81 g/mol. Its IUPAC name is 5-[3-[3,5-bis[methyl-(4-pyridin-2-ylbenzene-5-id-1-yl)carbamoyl]phenyl]-2-(4-pyrimidin-2-ylbenzene-3,5-diid-1-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-[3-[3,5-bis[methyl-(4-pyridin-2-ylbenzene-5-id-1-yl)carbamoyl]phenyl]-2-(4-pyrimidin-2-ylbenzene-3,5-diid-1-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: 153434553
• Molecular Formula: C80H54Ir2N10O4
• Molecular Weight: 1603.81 g/mol
• Exact Mass: 1604.36
• IUPAC Name: 5-[3-[3,5-bis[methyl-(4-pyridin-2-ylbenzene-5-id-1-yl)carbamoyl]phenyl]-2-(4-pyrimidin-2-ylbenzene-3,5-diid-1-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(-c2cccc(-c3cc(C(=O)N(C)c4c[c-]c(-c5ccccn5)cc4)cc(C(=O)N(C)c4c[c-]c(-c5ccccn5)cc4)c3)c2-c2c[c-]c(-c3ncccn3)[c-]c2)c1)c1c[c-]c(-c2ccccn2)cc1.[Ir+3].[Ir+3]
• InChI: InChI=1S/C80H54N10O4.2Ir/c1-87(65-33-25-53(26-34-65)71-17-5-9-41-81-71)77(91)61-47-59(48-62(51-61)78(92)88(2)66-35-27-54(28-36-66)72-18-6-10-42-82-72)69-15-13-16-70(75(69)57-21-23-58(24-22-57)76-85-45-14-46-86-76)60-49-63(79(93)89(3)67-37-29-55(30-38-67)73-19-7-11-43-83-73)52-64(50-60)80(94)90(4)68-39-31-56(32-40-68)74-20-8-12-44-84-74;;/h5-22,25,27,29,31,33-52H,1-4H3;;/q-6;2*+3
• InChIKey: SLWNCHRUUDYUEL-UHFFFAOYSA-N
• XLogP: 15.30
• TPSA: 158.58 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1603.81
LogP ≤ 5	15.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[3,5-bis[methyl-(4-pyridin-2-ylbenzene-5-id-1-yl)carbamoyl]phenyl]-2-(4-pyrimidin-2-ylbenzene-3,5-diid-1-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-[3-[3,5-bis[methyl-(4-pyridin-2-ylbenzene-5-id-1-yl)carbamoyl]phenyl]-2-(4-pyrimidin-2-ylbenzene-3,5-diid-1-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 153434553) is 5-[3-[3,5-bis[methyl-(4-pyridin-2-ylbenzene-5-id-1-yl)carbamoyl]phenyl]-2-(4-pyrimidin-2-ylbenzene-3,5-diid-1-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-[3-[3,5-bis[methyl-(4-pyridin-2-ylbenzene-5-id-1-yl)carbamoyl]phenyl]-2-(4-pyrimidin-2-ylbenzene-3,5-diid-1-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-[3-[3,5-bis[methyl-(4-pyridin-2-ylbenzene-5-id-1-yl)carbamoyl]phenyl]-2-(4-pyrimidin-2-ylbenzene-3,5-diid-1-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(-c2cccc(-c3cc(C(=O)N(C)c4c[c-]c(-c5ccccn5)cc4)cc(C(=O)N(C)c4c[c-]c(-c5ccccn5)cc4)c3)c2-c2c[c-]c(-c3ncccn3)[c-]c2)c1)c1c[c-]c(-c2ccccn2)cc1.[Ir+3].[Ir+3].

What is the InChIKey of 5-[3-[3,5-bis[methyl-(4-pyridin-2-ylbenzene-5-id-1-yl)carbamoyl]phenyl]-2-(4-pyrimidin-2-ylbenzene-3,5-diid-1-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 SLWNCHRUUDYUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H54N10O4.2Ir/c1-87(65-33-25-53(26-34-65)71-17-5-9-41-81-71)77(91)61-47-59(48-62(51-61)78(92)88(2)66-35-27-54(28-36-66)72-18-6-10-42-82-72)69-15-13-16-70(75(69)57-21-23-58(24-22-57)76-85-45-14-46-86-76)60-49-63(79(93)89(3)67-37-29-55(30-38-67)73-19-7-11-43-83-73)52-64(50-60)80(94)90(4)68-39-31-56(32-40-68)74-20-8-12-44-84-74;;/h5-22,25,27,29,31,33-52H,1-4H3;;/q-6;2*+3.

What are the key properties of 5-[3-[3,5-bis[methyl-(4-pyridin-2-ylbenzene-5-id-1-yl)carbamoyl]phenyl]-2-(4-pyrimidin-2-ylbenzene-3,5-diid-1-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-[3-[3,5-bis[methyl-(4-pyridin-2-ylbenzene-5-id-1-yl)carbamoyl]phenyl]-2-(4-pyrimidin-2-ylbenzene-3,5-diid-1-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 1603.81 g/mol, XLogP of 15.30, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[3,5-bis[methyl-(4-pyridin-2-ylbenzene-5-id-1-yl)carbamoyl]phenyl]-2-(4-pyrimidin-2-ylbenzene-3,5-diid-1-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 153434553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).