2-[2-[3-[2-[4-(4-dibenzothiophen-3-yl-2-pyridinyl)benzene-5-id-1-yl]phenyl]-5-[1-(2-isocyano-4-pyridin-2-ylbenzene-5-id-1-yl)imidazol-2-yl]phenyl]imidazol-1-yl]-5-pyridin-2-ylbenzene-4-ide-1-carbonitrile;iridium(3+)

C65H36IrN9S — CID 153457968

About 2-[2-[3-[2-[4-(4-dibenzothiophen-3-yl-2-pyridinyl)benzene-5-id-1-yl]phenyl]-5-[1-(2-isocyano-4-pyridin-2-ylbenzene-5-id-1-yl)imidazol-2-yl]phenyl]imidazol-1-yl]-5-pyridin-2-ylbenzene-4-ide-1-carbonitrile;iridium(3+)

2-[2-[3-[2-[4-(4-dibenzothiophen-3-yl-2-pyridinyl)benzene-5-id-1-yl]phenyl]-5-[1-(2-isocyano-4-pyridin-2-ylbenzene-5-id-1-yl)imidazol-2-yl]phenyl]imidazol-1-yl]-5-pyridin-2-ylbenzene-4-ide-1-carbonitrile;iridium(3+) (PubChem CID 153457968) has the molecular formula C65H36IrN9S and a molecular weight of 1167.35 g/mol. Its IUPAC name is 2-[2-[3-[2-[4-(4-dibenzothiophen-3-yl-2-pyridinyl)benzene-5-id-1-yl]phenyl]-5-[1-(2-isocyano-4-pyridin-2-ylbenzene-5-id-1-yl)imidazol-2-yl]phenyl]imidazol-1-yl]-5-pyridin-2-ylbenzene-4-ide-1-carbonitrile;iridium(3+).

Molecular Properties

• Compound Name: 2-[2-[3-[2-[4-(4-dibenzothiophen-3-yl-2-pyridinyl)benzene-5-id-1-yl]phenyl]-5-[1-(2-isocyano-4-pyridin-2-ylbenzene-5-id-1-yl)imidazol-2-yl]phenyl]imidazol-1-yl]-5-pyridin-2-ylbenzene-4-ide-1-carbonitrile;iridium(3+)
• PubChem CID: 153457968
• Molecular Formula: C65H36IrN9S
• Molecular Weight: 1167.35 g/mol
• Exact Mass: 1167.24
• IUPAC Name: 2-[2-[3-[2-[4-(4-dibenzothiophen-3-yl-2-pyridinyl)benzene-5-id-1-yl]phenyl]-5-[1-(2-isocyano-4-pyridin-2-ylbenzene-5-id-1-yl)imidazol-2-yl]phenyl]imidazol-1-yl]-5-pyridin-2-ylbenzene-4-ide-1-carbonitrile;iridium(3+)
• SMILES: [C-]#[N+]c1cc(-c2ccccn2)[c-]cc1-n1ccnc1-c1cc(-c2ccccc2-c2c[c-]c(-c3cc(-c4ccc5c(c4)sc4ccccc45)ccn3)cc2)cc(-c2nccn2-c2c[c-]c(-c3ccccn3)cc2C#N)c1.[Ir+3]
• InChI: InChI=1S/C65H36N9S.Ir/c1-67-59-39-47(57-14-7-9-28-69-57)22-25-61(59)74-33-31-72-65(74)50-36-48(35-49(37-50)64-71-30-32-73(64)60-24-21-46(34-51(60)41-66)56-13-6-8-27-68-56)53-11-3-2-10-52(53)42-16-18-43(19-17-42)58-38-45(26-29-70-58)44-20-23-55-54-12-4-5-15-62(54)75-63(55)40-44;/h2-18,20,23-40H;/q-3;+3
• InChIKey: KNRQXAKGRLQXEX-UHFFFAOYSA-N
• XLogP: 15.77
• TPSA: 102.46 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1167.35
LogP ≤ 5	15.77
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 2-[2-[3-[2-[4-(4-dibenzothiophen-3-yl-2-pyridinyl)benzene-5-id-1-yl]phenyl]-5-[1-(2-isocyano-4-pyridin-2-ylbenzene-5-id-1-yl)imidazol-2-yl]phenyl]imidazol-1-yl]-5-pyridin-2-ylbenzene-4-ide-1-carbonitrile;iridium(3+)?

The IUPAC name of 2-[2-[3-[2-[4-(4-dibenzothiophen-3-yl-2-pyridinyl)benzene-5-id-1-yl]phenyl]-5-[1-(2-isocyano-4-pyridin-2-ylbenzene-5-id-1-yl)imidazol-2-yl]phenyl]imidazol-1-yl]-5-pyridin-2-ylbenzene-4-ide-1-carbonitrile;iridium(3+) (CID 153457968) is 2-[2-[3-[2-[4-(4-dibenzothiophen-3-yl-2-pyridinyl)benzene-5-id-1-yl]phenyl]-5-[1-(2-isocyano-4-pyridin-2-ylbenzene-5-id-1-yl)imidazol-2-yl]phenyl]imidazol-1-yl]-5-pyridin-2-ylbenzene-4-ide-1-carbonitrile;iridium(3+).

What is the SMILES notation for 2-[2-[3-[2-[4-(4-dibenzothiophen-3-yl-2-pyridinyl)benzene-5-id-1-yl]phenyl]-5-[1-(2-isocyano-4-pyridin-2-ylbenzene-5-id-1-yl)imidazol-2-yl]phenyl]imidazol-1-yl]-5-pyridin-2-ylbenzene-4-ide-1-carbonitrile;iridium(3+)?

The canonical SMILES for 2-[2-[3-[2-[4-(4-dibenzothiophen-3-yl-2-pyridinyl)benzene-5-id-1-yl]phenyl]-5-[1-(2-isocyano-4-pyridin-2-ylbenzene-5-id-1-yl)imidazol-2-yl]phenyl]imidazol-1-yl]-5-pyridin-2-ylbenzene-4-ide-1-carbonitrile;iridium(3+) is [C-]#[N+]c1cc(-c2ccccn2)[c-]cc1-n1ccnc1-c1cc(-c2ccccc2-c2c[c-]c(-c3cc(-c4ccc5c(c4)sc4ccccc45)ccn3)cc2)cc(-c2nccn2-c2c[c-]c(-c3ccccn3)cc2C#N)c1.[Ir+3].

What is the InChIKey of 2-[2-[3-[2-[4-(4-dibenzothiophen-3-yl-2-pyridinyl)benzene-5-id-1-yl]phenyl]-5-[1-(2-isocyano-4-pyridin-2-ylbenzene-5-id-1-yl)imidazol-2-yl]phenyl]imidazol-1-yl]-5-pyridin-2-ylbenzene-4-ide-1-carbonitrile;iridium(3+)?

The InChIKey is KNRQXAKGRLQXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H36N9S.Ir/c1-67-59-39-47(57-14-7-9-28-69-57)22-25-61(59)74-33-31-72-65(74)50-36-48(35-49(37-50)64-71-30-32-73(64)60-24-21-46(34-51(60)41-66)56-13-6-8-27-68-56)53-11-3-2-10-52(53)42-16-18-43(19-17-42)58-38-45(26-29-70-58)44-20-23-55-54-12-4-5-15-62(54)75-63(55)40-44;/h2-18,20,23-40H;/q-3;+3.

What are the key properties of 2-[2-[3-[2-[4-(4-dibenzothiophen-3-yl-2-pyridinyl)benzene-5-id-1-yl]phenyl]-5-[1-(2-isocyano-4-pyridin-2-ylbenzene-5-id-1-yl)imidazol-2-yl]phenyl]imidazol-1-yl]-5-pyridin-2-ylbenzene-4-ide-1-carbonitrile;iridium(3+)?

2-[2-[3-[2-[4-(4-dibenzothiophen-3-yl-2-pyridinyl)benzene-5-id-1-yl]phenyl]-5-[1-(2-isocyano-4-pyridin-2-ylbenzene-5-id-1-yl)imidazol-2-yl]phenyl]imidazol-1-yl]-5-pyridin-2-ylbenzene-4-ide-1-carbonitrile;iridium(3+) has a molecular weight of 1167.35 g/mol, XLogP of 15.77, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-[2-[4-(4-dibenzothiophen-3-yl-2-pyridinyl)benzene-5-id-1-yl]phenyl]-5-[1-(2-isocyano-4-pyridin-2-ylbenzene-5-id-1-yl)imidazol-2-yl]phenyl]imidazol-1-yl]-5-pyridin-2-ylbenzene-4-ide-1-carbonitrile;iridium(3+) is sourced from PubChem (CID 153457968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).