N-[3,5-bis[methyl-[2-[3-(3-phenylcarbazol-9-yl)phenyl]-4-pyridin-2-ylbenzene-5-ide-1-carbonyl]amino]cyclohexyl]-N-methyl-2-[3-(3-phenylcarbazol-9-yl)phenyl]-4-pyridin-2-ylbenzene-5-ide-1-carboxamide;iridium(3+)

C117H84IrN9O3 — CID 153438972

About N-[3,5-bis[methyl-[2-[3-(3-phenylcarbazol-9-yl)phenyl]-4-pyridin-2-ylbenzene-5-ide-1-carbonyl]amino]cyclohexyl]-N-methyl-2-[3-(3-phenylcarbazol-9-yl)phenyl]-4-pyridin-2-ylbenzene-5-ide-1-carboxamide;iridium(3+)

N-[3,5-bis[methyl-[2-[3-(3-phenylcarbazol-9-yl)phenyl]-4-pyridin-2-ylbenzene-5-ide-1-carbonyl]amino]cyclohexyl]-N-methyl-2-[3-(3-phenylcarbazol-9-yl)phenyl]-4-pyridin-2-ylbenzene-5-ide-1-carboxamide;iridium(3+) (PubChem CID 153438972) has the molecular formula C117H84IrN9O3 and a molecular weight of 1856.24 g/mol. Its IUPAC name is N-[3,5-bis[methyl-[2-[3-(3-phenylcarbazol-9-yl)phenyl]-4-pyridin-2-ylbenzene-5-ide-1-carbonyl]amino]cyclohexyl]-N-methyl-2-[3-(3-phenylcarbazol-9-yl)phenyl]-4-pyridin-2-ylbenzene-5-ide-1-carboxamide;iridium(3+).

Molecular Properties

• Compound Name: N-[3,5-bis[methyl-[2-[3-(3-phenylcarbazol-9-yl)phenyl]-4-pyridin-2-ylbenzene-5-ide-1-carbonyl]amino]cyclohexyl]-N-methyl-2-[3-(3-phenylcarbazol-9-yl)phenyl]-4-pyridin-2-ylbenzene-5-ide-1-carboxamide;iridium(3+)
• PubChem CID: 153438972
• Molecular Formula: C117H84IrN9O3
• Molecular Weight: 1856.24 g/mol
• Exact Mass: 1855.63
• IUPAC Name: N-[3,5-bis[methyl-[2-[3-(3-phenylcarbazol-9-yl)phenyl]-4-pyridin-2-ylbenzene-5-ide-1-carbonyl]amino]cyclohexyl]-N-methyl-2-[3-(3-phenylcarbazol-9-yl)phenyl]-4-pyridin-2-ylbenzene-5-ide-1-carboxamide;iridium(3+)
• SMILES: CN(C(=O)c1c[c-]c(-c2ccccn2)cc1-c1cccc(-n2c3ccccc3c3cc(-c4ccccc4)ccc32)c1)C1CC(N(C)C(=O)c2c[c-]c(-c3ccccn3)cc2-c2cccc(-n3c4ccccc4c4cc(-c5ccccc5)ccc43)c2)CC(N(C)C(=O)c2c[c-]c(-c3ccccn3)cc2-c2cccc(-n3c4ccccc4c4cc(-c5ccccc5)ccc43)c2)C1.[Ir+3]
• InChI: InChI=1S/C117H84N9O3.Ir/c1-121(115(127)97-55-49-85(106-43-19-22-61-118-106)70-100(97)82-34-25-37-88(64-82)124-109-46-16-13-40-94(109)103-67-79(52-58-112(103)124)76-28-7-4-8-29-76)91-73-92(122(2)116(128)98-56-50-86(107-44-20-23-62-119-107)71-101(98)83-35-26-38-89(65-83)125-110-47-17-14-41-95(110)104-68-80(53-59-113(104)125)77-30-9-5-10-31-77)75-93(74-91)123(3)117(129)99-57-51-87(108-45-21-24-63-120-108)72-102(99)84-36-27-39-90(66-84)126-111-48-18-15-42-96(111)105-69-81(54-60-114(105)126)78-32-11-6-12-33-78;/h4-48,52-72,91-93H,73-75H2,1-3H3;/q-3;+3
• InChIKey: MBCDMOOUXMTXAK-UHFFFAOYSA-N
• XLogP: 26.47
• TPSA: 114.39 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1856.24
LogP ≤ 5	26.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis[methyl-[2-[3-(3-phenylcarbazol-9-yl)phenyl]-4-pyridin-2-ylbenzene-5-ide-1-carbonyl]amino]cyclohexyl]-N-methyl-2-[3-(3-phenylcarbazol-9-yl)phenyl]-4-pyridin-2-ylbenzene-5-ide-1-carboxamide;iridium(3+)?

The IUPAC name of N-[3,5-bis[methyl-[2-[3-(3-phenylcarbazol-9-yl)phenyl]-4-pyridin-2-ylbenzene-5-ide-1-carbonyl]amino]cyclohexyl]-N-methyl-2-[3-(3-phenylcarbazol-9-yl)phenyl]-4-pyridin-2-ylbenzene-5-ide-1-carboxamide;iridium(3+) (CID 153438972) is N-[3,5-bis[methyl-[2-[3-(3-phenylcarbazol-9-yl)phenyl]-4-pyridin-2-ylbenzene-5-ide-1-carbonyl]amino]cyclohexyl]-N-methyl-2-[3-(3-phenylcarbazol-9-yl)phenyl]-4-pyridin-2-ylbenzene-5-ide-1-carboxamide;iridium(3+).

What is the SMILES notation for N-[3,5-bis[methyl-[2-[3-(3-phenylcarbazol-9-yl)phenyl]-4-pyridin-2-ylbenzene-5-ide-1-carbonyl]amino]cyclohexyl]-N-methyl-2-[3-(3-phenylcarbazol-9-yl)phenyl]-4-pyridin-2-ylbenzene-5-ide-1-carboxamide;iridium(3+)?

The canonical SMILES for N-[3,5-bis[methyl-[2-[3-(3-phenylcarbazol-9-yl)phenyl]-4-pyridin-2-ylbenzene-5-ide-1-carbonyl]amino]cyclohexyl]-N-methyl-2-[3-(3-phenylcarbazol-9-yl)phenyl]-4-pyridin-2-ylbenzene-5-ide-1-carboxamide;iridium(3+) is CN(C(=O)c1c[c-]c(-c2ccccn2)cc1-c1cccc(-n2c3ccccc3c3cc(-c4ccccc4)ccc32)c1)C1CC(N(C)C(=O)c2c[c-]c(-c3ccccn3)cc2-c2cccc(-n3c4ccccc4c4cc(-c5ccccc5)ccc43)c2)CC(N(C)C(=O)c2c[c-]c(-c3ccccn3)cc2-c2cccc(-n3c4ccccc4c4cc(-c5ccccc5)ccc43)c2)C1.[Ir+3].

What is the InChIKey of N-[3,5-bis[methyl-[2-[3-(3-phenylcarbazol-9-yl)phenyl]-4-pyridin-2-ylbenzene-5-ide-1-carbonyl]amino]cyclohexyl]-N-methyl-2-[3-(3-phenylcarbazol-9-yl)phenyl]-4-pyridin-2-ylbenzene-5-ide-1-carboxamide;iridium(3+)?

The InChIKey is MBCDMOOUXMTXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C117H84N9O3.Ir/c1-121(115(127)97-55-49-85(106-43-19-22-61-118-106)70-100(97)82-34-25-37-88(64-82)124-109-46-16-13-40-94(109)103-67-79(52-58-112(103)124)76-28-7-4-8-29-76)91-73-92(122(2)116(128)98-56-50-86(107-44-20-23-62-119-107)71-101(98)83-35-26-38-89(65-83)125-110-47-17-14-41-95(110)104-68-80(53-59-113(104)125)77-30-9-5-10-31-77)75-93(74-91)123(3)117(129)99-57-51-87(108-45-21-24-63-120-108)72-102(99)84-36-27-39-90(66-84)126-111-48-18-15-42-96(111)105-69-81(54-60-114(105)126)78-32-11-6-12-33-78;/h4-48,52-72,91-93H,73-75H2,1-3H3;/q-3;+3.

What are the key properties of N-[3,5-bis[methyl-[2-[3-(3-phenylcarbazol-9-yl)phenyl]-4-pyridin-2-ylbenzene-5-ide-1-carbonyl]amino]cyclohexyl]-N-methyl-2-[3-(3-phenylcarbazol-9-yl)phenyl]-4-pyridin-2-ylbenzene-5-ide-1-carboxamide;iridium(3+)?

N-[3,5-bis[methyl-[2-[3-(3-phenylcarbazol-9-yl)phenyl]-4-pyridin-2-ylbenzene-5-ide-1-carbonyl]amino]cyclohexyl]-N-methyl-2-[3-(3-phenylcarbazol-9-yl)phenyl]-4-pyridin-2-ylbenzene-5-ide-1-carboxamide;iridium(3+) has a molecular weight of 1856.24 g/mol, XLogP of 26.47, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3,5-bis[methyl-[2-[3-(3-phenylcarbazol-9-yl)phenyl]-4-pyridin-2-ylbenzene-5-ide-1-carbonyl]amino]cyclohexyl]-N-methyl-2-[3-(3-phenylcarbazol-9-yl)phenyl]-4-pyridin-2-ylbenzene-5-ide-1-carboxamide;iridium(3+) is sourced from PubChem (CID 153438972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).