1-[4-[2-[3-[2-[2-[5-[2-[3,5-bis[2-[4-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]-3H-pyridin-3-id-2-yl]-3H-pyridin-3-id-5-yl]phenyl]-5-[2-[4-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-6-id-1-yl]-3-methyl-2H-benzimidazol-2-ide;bis(iridium)

C114H78Ir2N10-10 — CID 153448904

About 1-[4-[2-[3-[2-[2-[5-[2-[3,5-bis[2-[4-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]-3H-pyridin-3-id-2-yl]-3H-pyridin-3-id-5-yl]phenyl]-5-[2-[4-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-6-id-1-yl]-3-methyl-2H-benzimidazol-2-ide;bis(iridium)

1-[4-[2-[3-[2-[2-[5-[2-[3,5-bis[2-[4-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]-3H-pyridin-3-id-2-yl]-3H-pyridin-3-id-5-yl]phenyl]-5-[2-[4-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-6-id-1-yl]-3-methyl-2H-benzimidazol-2-ide;bis(iridium) (PubChem CID 153448904) has the molecular formula C114H78Ir2N10-10 and a molecular weight of 1972.38 g/mol. Its IUPAC name is 1-[4-[2-[3-[2-[2-[5-[2-[3,5-bis[2-[4-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]-3H-pyridin-3-id-2-yl]-3H-pyridin-3-id-5-yl]phenyl]-5-[2-[4-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-6-id-1-yl]-3-methyl-2H-benzimidazol-2-ide;bis(iridium).

Molecular Properties

• Compound Name: 1-[4-[2-[3-[2-[2-[5-[2-[3,5-bis[2-[4-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]-3H-pyridin-3-id-2-yl]-3H-pyridin-3-id-5-yl]phenyl]-5-[2-[4-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-6-id-1-yl]-3-methyl-2H-benzimidazol-2-ide;bis(iridium)
• PubChem CID: 153448904
• Molecular Formula: C114H78Ir2N10-10
• Molecular Weight: 1972.38 g/mol
• Exact Mass: 1972.57
• IUPAC Name: 1-[4-[2-[3-[2-[2-[5-[2-[3,5-bis[2-[4-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]-3H-pyridin-3-id-2-yl]-3H-pyridin-3-id-5-yl]phenyl]-5-[2-[4-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-6-id-1-yl]-3-methyl-2H-benzimidazol-2-ide;bis(iridium)
• SMILES: CN1[CH-]N(c2[c-]cc(-c3ccccc3-c3cc(-c4ccccc4-c4c[c-]c(N5[CH-]N(C)c6ccccc65)cc4)cc(-c4ccccc4-c4c[c-]c(-c5[c-]cc(-c6ccccc6-c6cc(-c7ccccc7-c7c[c-]c(N8[CH-]N(C)c9ccccc98)cc7)cc(-c7ccccc7-c7c[c-]c(N8[CH-]N(C)c9ccccc98)cc7)c6)cn5)nc4)c3)cc2)c2ccccc21.[Ir].[Ir]
• InChI: InChI=1S/C114H78N10.2Ir/c1-117-73-121(111-41-21-17-37-107(111)117)89-55-45-77(46-56-89)93-25-5-11-31-99(93)83-65-84(100-32-12-6-26-94(100)78-47-57-90(58-48-78)122-74-118(2)108-38-18-22-42-112(108)122)68-87(67-83)103-35-15-9-29-97(103)81-53-63-105(115-71-81)106-64-54-82(72-116-106)98-30-10-16-36-104(98)88-69-85(101-33-13-7-27-95(101)79-49-59-91(60-50-79)123-75-119(3)109-39-19-23-43-113(109)123)66-86(70-88)102-34-14-8-28-96(102)80-51-61-92(62-52-80)124-76-120(4)110-40-20-24-44-114(110)124;;/h5-55,57,59,61,65-76H,1-4H3;;/q-10
• InChIKey: JDAIHUIRTXPXQS-UHFFFAOYSA-N
• XLogP: 27.77
• TPSA: 51.70 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1972.38
LogP ≤ 5	27.77
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 1-[4-[2-[3-[2-[2-[5-[2-[3,5-bis[2-[4-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]-3H-pyridin-3-id-2-yl]-3H-pyridin-3-id-5-yl]phenyl]-5-[2-[4-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-6-id-1-yl]-3-methyl-2H-benzimidazol-2-ide;bis(iridium)?

The IUPAC name of 1-[4-[2-[3-[2-[2-[5-[2-[3,5-bis[2-[4-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]-3H-pyridin-3-id-2-yl]-3H-pyridin-3-id-5-yl]phenyl]-5-[2-[4-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-6-id-1-yl]-3-methyl-2H-benzimidazol-2-ide;bis(iridium) (CID 153448904) is 1-[4-[2-[3-[2-[2-[5-[2-[3,5-bis[2-[4-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]-3H-pyridin-3-id-2-yl]-3H-pyridin-3-id-5-yl]phenyl]-5-[2-[4-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-6-id-1-yl]-3-methyl-2H-benzimidazol-2-ide;bis(iridium).

What is the SMILES notation for 1-[4-[2-[3-[2-[2-[5-[2-[3,5-bis[2-[4-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]-3H-pyridin-3-id-2-yl]-3H-pyridin-3-id-5-yl]phenyl]-5-[2-[4-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-6-id-1-yl]-3-methyl-2H-benzimidazol-2-ide;bis(iridium)?

The canonical SMILES for 1-[4-[2-[3-[2-[2-[5-[2-[3,5-bis[2-[4-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]-3H-pyridin-3-id-2-yl]-3H-pyridin-3-id-5-yl]phenyl]-5-[2-[4-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-6-id-1-yl]-3-methyl-2H-benzimidazol-2-ide;bis(iridium) is CN1[CH-]N(c2[c-]cc(-c3ccccc3-c3cc(-c4ccccc4-c4c[c-]c(N5[CH-]N(C)c6ccccc65)cc4)cc(-c4ccccc4-c4c[c-]c(-c5[c-]cc(-c6ccccc6-c6cc(-c7ccccc7-c7c[c-]c(N8[CH-]N(C)c9ccccc98)cc7)cc(-c7ccccc7-c7c[c-]c(N8[CH-]N(C)c9ccccc98)cc7)c6)cn5)nc4)c3)cc2)c2ccccc21.[Ir].[Ir].

What is the InChIKey of 1-[4-[2-[3-[2-[2-[5-[2-[3,5-bis[2-[4-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]-3H-pyridin-3-id-2-yl]-3H-pyridin-3-id-5-yl]phenyl]-5-[2-[4-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-6-id-1-yl]-3-methyl-2H-benzimidazol-2-ide;bis(iridium)?

The InChIKey is JDAIHUIRTXPXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C114H78N10.2Ir/c1-117-73-121(111-41-21-17-37-107(111)117)89-55-45-77(46-56-89)93-25-5-11-31-99(93)83-65-84(100-32-12-6-26-94(100)78-47-57-90(58-48-78)122-74-118(2)108-38-18-22-42-112(108)122)68-87(67-83)103-35-15-9-29-97(103)81-53-63-105(115-71-81)106-64-54-82(72-116-106)98-30-10-16-36-104(98)88-69-85(101-33-13-7-27-95(101)79-49-59-91(60-50-79)123-75-119(3)109-39-19-23-43-113(109)123)66-86(70-88)102-34-14-8-28-96(102)80-51-61-92(62-52-80)124-76-120(4)110-40-20-24-44-114(110)124;;/h5-55,57,59,61,65-76H,1-4H3;;/q-10;;.

What are the key properties of 1-[4-[2-[3-[2-[2-[5-[2-[3,5-bis[2-[4-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]-3H-pyridin-3-id-2-yl]-3H-pyridin-3-id-5-yl]phenyl]-5-[2-[4-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-6-id-1-yl]-3-methyl-2H-benzimidazol-2-ide;bis(iridium)?

1-[4-[2-[3-[2-[2-[5-[2-[3,5-bis[2-[4-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]-3H-pyridin-3-id-2-yl]-3H-pyridin-3-id-5-yl]phenyl]-5-[2-[4-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-6-id-1-yl]-3-methyl-2H-benzimidazol-2-ide;bis(iridium) has a molecular weight of 1972.38 g/mol, XLogP of 27.77, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[3-[2-[2-[5-[2-[3,5-bis[2-[4-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]-3H-pyridin-3-id-2-yl]-3H-pyridin-3-id-5-yl]phenyl]-5-[2-[4-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-6-id-1-yl]-3-methyl-2H-benzimidazol-2-ide;bis(iridium) is sourced from PubChem (CID 153448904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).