5-[3-[3,5-bis[methyl-(6-phenyl-3-pyridinyl)carbamoyl]phenyl]-2-(2-phenylpyrimidin-5-yl)phenyl]-1-N,3-N-dimethyl-1-N,3-N-bis(6-phenyl-3-pyridinyl)benzene-1,3-dicarboxamide;bis(iridium(3+))

C80H54Ir2N10O4 — CID 153434729

About 5-[3-[3,5-bis[methyl-(6-phenyl-3-pyridinyl)carbamoyl]phenyl]-2-(2-phenylpyrimidin-5-yl)phenyl]-1-N,3-N-dimethyl-1-N,3-N-bis(6-phenyl-3-pyridinyl)benzene-1,3-dicarboxamide;bis(iridium(3+))

5-[3-[3,5-bis[methyl-(6-phenyl-3-pyridinyl)carbamoyl]phenyl]-2-(2-phenylpyrimidin-5-yl)phenyl]-1-N,3-N-dimethyl-1-N,3-N-bis(6-phenyl-3-pyridinyl)benzene-1,3-dicarboxamide;bis(iridium(3+)) (PubChem CID 153434729) has the molecular formula C80H54Ir2N10O4 and a molecular weight of 1603.81 g/mol. Its IUPAC name is 5-[3-[3,5-bis[methyl-(6-phenyl-3-pyridinyl)carbamoyl]phenyl]-2-(2-phenylpyrimidin-5-yl)phenyl]-1-N,3-N-dimethyl-1-N,3-N-bis(6-phenyl-3-pyridinyl)benzene-1,3-dicarboxamide;bis(iridium(3+)).

Molecular Properties

• Compound Name: 5-[3-[3,5-bis[methyl-(6-phenyl-3-pyridinyl)carbamoyl]phenyl]-2-(2-phenylpyrimidin-5-yl)phenyl]-1-N,3-N-dimethyl-1-N,3-N-bis(6-phenyl-3-pyridinyl)benzene-1,3-dicarboxamide;bis(iridium(3+))
• PubChem CID: 153434729
• Molecular Formula: C80H54Ir2N10O4
• Molecular Weight: 1603.81 g/mol
• Exact Mass: 1604.36
• IUPAC Name: 5-[3-[3,5-bis[methyl-(6-phenyl-3-pyridinyl)carbamoyl]phenyl]-2-(2-phenylpyrimidin-5-yl)phenyl]-1-N,3-N-dimethyl-1-N,3-N-bis(6-phenyl-3-pyridinyl)benzene-1,3-dicarboxamide;bis(iridium(3+))
• SMILES: CN(C(=O)c1cc(C(=O)N(C)c2ccc(-c3[c-]cccc3)nc2)cc(-c2cccc(-c3cc(C(=O)N(C)c4ccc(-c5[c-]cccc5)nc4)cc(C(=O)N(C)c4ccc(-c5[c-]cccc5)nc4)c3)c2-c2cnc(-c3[c-]ccc[c-]3)nc2)c1)c1ccc(-c2[c-]cccc2)nc1.[Ir+3].[Ir+3]
• InChI: InChI=1S/C80H54N10O4.2Ir/c1-87(65-33-37-71(81-49-65)53-21-10-5-11-22-53)77(91)60-41-58(42-61(45-60)78(92)88(2)66-34-38-72(82-50-66)54-23-12-6-13-24-54)69-31-20-32-70(75(69)64-47-85-76(86-48-64)57-29-18-9-19-30-57)59-43-62(79(93)89(3)67-35-39-73(83-51-67)55-25-14-7-15-26-55)46-63(44-59)80(94)90(4)68-36-40-74(84-52-68)56-27-16-8-17-28-56;;/h5-21,23,25,27,31-52H,1-4H3;;/q-6;2*+3
• InChIKey: WHEGCIITVOOKQJ-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-(6-phenyl-3-pyridinyl)carbamoyl]phenyl]-2-(2-phenylpyrimidin-5-yl)phenyl]-1-N,3-N-dimethyl-1-N,3-N-bis(6-phenyl-3-pyridinyl)benzene-1,3-dicarboxamide;bis(iridium(3+))?

The IUPAC name of 5-[3-[3,5-bis[methyl-(6-phenyl-3-pyridinyl)carbamoyl]phenyl]-2-(2-phenylpyrimidin-5-yl)phenyl]-1-N,3-N-dimethyl-1-N,3-N-bis(6-phenyl-3-pyridinyl)benzene-1,3-dicarboxamide;bis(iridium(3+)) (CID 153434729) is 5-[3-[3,5-bis[methyl-(6-phenyl-3-pyridinyl)carbamoyl]phenyl]-2-(2-phenylpyrimidin-5-yl)phenyl]-1-N,3-N-dimethyl-1-N,3-N-bis(6-phenyl-3-pyridinyl)benzene-1,3-dicarboxamide;bis(iridium(3+)).

What is the SMILES notation for 5-[3-[3,5-bis[methyl-(6-phenyl-3-pyridinyl)carbamoyl]phenyl]-2-(2-phenylpyrimidin-5-yl)phenyl]-1-N,3-N-dimethyl-1-N,3-N-bis(6-phenyl-3-pyridinyl)benzene-1,3-dicarboxamide;bis(iridium(3+))?

The canonical SMILES for 5-[3-[3,5-bis[methyl-(6-phenyl-3-pyridinyl)carbamoyl]phenyl]-2-(2-phenylpyrimidin-5-yl)phenyl]-1-N,3-N-dimethyl-1-N,3-N-bis(6-phenyl-3-pyridinyl)benzene-1,3-dicarboxamide;bis(iridium(3+)) is CN(C(=O)c1cc(C(=O)N(C)c2ccc(-c3[c-]cccc3)nc2)cc(-c2cccc(-c3cc(C(=O)N(C)c4ccc(-c5[c-]cccc5)nc4)cc(C(=O)N(C)c4ccc(-c5[c-]cccc5)nc4)c3)c2-c2cnc(-c3[c-]ccc[c-]3)nc2)c1)c1ccc(-c2[c-]cccc2)nc1.[Ir+3].[Ir+3].

What is the InChIKey of 5-[3-[3,5-bis[methyl-(6-phenyl-3-pyridinyl)carbamoyl]phenyl]-2-(2-phenylpyrimidin-5-yl)phenyl]-1-N,3-N-dimethyl-1-N,3-N-bis(6-phenyl-3-pyridinyl)benzene-1,3-dicarboxamide;bis(iridium(3+))?

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

What are the key properties of 5-[3-[3,5-bis[methyl-(6-phenyl-3-pyridinyl)carbamoyl]phenyl]-2-(2-phenylpyrimidin-5-yl)phenyl]-1-N,3-N-dimethyl-1-N,3-N-bis(6-phenyl-3-pyridinyl)benzene-1,3-dicarboxamide;bis(iridium(3+))?

5-[3-[3,5-bis[methyl-(6-phenyl-3-pyridinyl)carbamoyl]phenyl]-2-(2-phenylpyrimidin-5-yl)phenyl]-1-N,3-N-dimethyl-1-N,3-N-bis(6-phenyl-3-pyridinyl)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-(6-phenyl-3-pyridinyl)carbamoyl]phenyl]-2-(2-phenylpyrimidin-5-yl)phenyl]-1-N,3-N-dimethyl-1-N,3-N-bis(6-phenyl-3-pyridinyl)benzene-1,3-dicarboxamide;bis(iridium(3+)) is sourced from PubChem (CID 153434729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).