1-[4-[2-[3-[2-(2-dibenzothiophen-3-yl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]-3-methyl-2H-benzimidazol-2-ide;bis(iridium);iridium(3+);1-methyl-3-[4-[2-[3-[2-[4-[5-methyl-4-(2-methyl-4-phenylphenyl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]-2H-benzimidazol-2-ide;2-phenyl-4-(4-phenylphenyl)-5-[2-[3-[2-(6-phenyl-3-pyridinyl)phenyl]-5-[2-(4-pyrazol-1-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]pyridine

C213H141Ir3N12S-8 — CID 161019916

About 1-[4-[2-[3-[2-(2-dibenzothiophen-3-yl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]-3-methyl-2H-benzimidazol-2-ide;bis(iridium);iridium(3+);1-methyl-3-[4-[2-[3-[2-[4-[5-methyl-4-(2-methyl-4-phenylphenyl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]-2H-benzimidazol-2-ide;2-phenyl-4-(4-phenylphenyl)-5-[2-[3-[2-(6-phenyl-3-pyridinyl)phenyl]-5-[2-(4-pyrazol-1-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]pyridine

1-[4-[2-[3-[2-(2-dibenzothiophen-3-yl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]-3-methyl-2H-benzimidazol-2-ide;bis(iridium);iridium(3+);1-methyl-3-[4-[2-[3-[2-[4-[5-methyl-4-(2-methyl-4-phenylphenyl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]-2H-benzimidazol-2-ide;2-phenyl-4-(4-phenylphenyl)-5-[2-[3-[2-(6-phenyl-3-pyridinyl)phenyl]-5-[2-(4-pyrazol-1-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]pyridine (PubChem CID 161019916) has the molecular formula C213H141Ir3N12S-8 and a molecular weight of 3477.27 g/mol. Its IUPAC name is 1-[4-[2-[3-[2-(2-dibenzothiophen-3-yl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]-3-methyl-2H-benzimidazol-2-ide;bis(iridium);iridium(3+);1-methyl-3-[4-[2-[3-[2-[4-[5-methyl-4-(2-methyl-4-phenylphenyl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]-2H-benzimidazol-2-ide;2-phenyl-4-(4-phenylphenyl)-5-[2-[3-[2-(6-phenyl-3-pyridinyl)phenyl]-5-[2-(4-pyrazol-1-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]pyridine.

Molecular Properties

• Compound Name: 1-[4-[2-[3-[2-(2-dibenzothiophen-3-yl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]-3-methyl-2H-benzimidazol-2-ide;bis(iridium);iridium(3+);1-methyl-3-[4-[2-[3-[2-[4-[5-methyl-4-(2-methyl-4-phenylphenyl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]-2H-benzimidazol-2-ide;2-phenyl-4-(4-phenylphenyl)-5-[2-[3-[2-(6-phenyl-3-pyridinyl)phenyl]-5-[2-(4-pyrazol-1-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]pyridine
• PubChem CID: 161019916
• Molecular Formula: C213H141Ir3N12S-8
• Molecular Weight: 3477.27 g/mol
• Exact Mass: 3477.01
• IUPAC Name: 1-[4-[2-[3-[2-(2-dibenzothiophen-3-yl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]-3-methyl-2H-benzimidazol-2-ide;bis(iridium);iridium(3+);1-methyl-3-[4-[2-[3-[2-[4-[5-methyl-4-(2-methyl-4-phenylphenyl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]-2H-benzimidazol-2-ide;2-phenyl-4-(4-phenylphenyl)-5-[2-[3-[2-(6-phenyl-3-pyridinyl)phenyl]-5-[2-(4-pyrazol-1-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]pyridine
• SMILES: CN1[CH-]N(c2[c-]cc(-c3ccccc3-c3cc(-c4ccccc4-c4c[c-]c(-c5ccccn5)cc4)cc(-c4ccccc4-c4c[c-]c(-c5ccccn5)cc4-c4ccc5c(c4)sc4ccccc45)c3)cc2)c2ccccc21.Cc1cc(-c2ccccc2)ccc1-c1cc(-c2[c-]cc(-c3ccccc3-c3cc(-c4ccccc4-c4c[c-]c(-c5ccccn5)cc4)cc(-c4ccccc4-c4c[c-]c(N5[CH-]N(C)c6ccccc65)cc4)c3)cc2)ncc1C.[Ir+3].[Ir].[Ir].[c-]1ccccc1-c1ccc(-c2ccccc2-c2cc(-c3ccccc3-c3c[c-]c(-n4cccn4)cc3)cc(-c3ccccc3-c3cnc(-c4[c-]cccc4)cc3-c3ccc(-c4ccccc4)cc3)c2)cn1
• InChI: InChI=1S/C74H52N4.C72H46N4S.C67H43N4.3Ir/c1-50-43-58(52-17-5-4-6-18-52)38-41-63(50)70-47-72(76-48-51(70)2)57-34-30-54(31-35-57)65-20-8-11-23-68(65)60-44-59(67-22-10-7-19-64(67)53-28-32-56(33-29-53)71-25-15-16-42-75-71)45-61(46-60)69-24-12-9-21-66(69)55-36-39-62(40-37-55)78-49-77(3)73-26-13-14-27-74(73)78;1-75-47-76(70-26-10-9-25-69(70)75)56-36-32-49(33-37-56)58-17-3-5-19-60(58)54-42-53(59-18-4-2-16-57(59)48-28-30-50(31-29-48)67-23-12-14-40-73-67)43-55(44-54)61-20-6-7-21-62(61)63-38-35-52(68-24-13-15-41-74-68)45-66(63)51-34-39-65-64-22-8-11-27-71(64)77-72(65)46-51;1-4-17-47(18-5-1)48-29-31-50(32-30-48)64-44-67(52-21-8-3-9-22-52)69-46-65(64)63-28-15-14-27-62(63)56-42-54(60-25-12-10-23-58(60)49-33-36-57(37-34-49)71-40-16-39-70-71)41-55(43-56)61-26-13-11-24-59(61)53-35-38-66(68-45-53)51-19-6-2-7-20-51;;;/h4-32,34,36-39,41-49H,1-3H3;2-30,32-34,36,38-47H,1H3;1-19,21,23-36,38-46H;;;/q2*-4;-3;;;+3
• InChIKey: LKASPXYITKRCOI-UHFFFAOYSA-N
• XLogP: 54.55
• TPSA: 108.12 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 32
• Heavy Atoms: 229
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3477.27
LogP ≤ 5	54.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

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-dibenzothiophen-3-yl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]-3-methyl-2H-benzimidazol-2-ide;bis(iridium);iridium(3+);1-methyl-3-[4-[2-[3-[2-[4-[5-methyl-4-(2-methyl-4-phenylphenyl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]-2H-benzimidazol-2-ide;2-phenyl-4-(4-phenylphenyl)-5-[2-[3-[2-(6-phenyl-3-pyridinyl)phenyl]-5-[2-(4-pyrazol-1-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]pyridine?

The IUPAC name of 1-[4-[2-[3-[2-(2-dibenzothiophen-3-yl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]-3-methyl-2H-benzimidazol-2-ide;bis(iridium);iridium(3+);1-methyl-3-[4-[2-[3-[2-[4-[5-methyl-4-(2-methyl-4-phenylphenyl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]-2H-benzimidazol-2-ide;2-phenyl-4-(4-phenylphenyl)-5-[2-[3-[2-(6-phenyl-3-pyridinyl)phenyl]-5-[2-(4-pyrazol-1-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]pyridine (CID 161019916) is 1-[4-[2-[3-[2-(2-dibenzothiophen-3-yl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]-3-methyl-2H-benzimidazol-2-ide;bis(iridium);iridium(3+);1-methyl-3-[4-[2-[3-[2-[4-[5-methyl-4-(2-methyl-4-phenylphenyl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]-2H-benzimidazol-2-ide;2-phenyl-4-(4-phenylphenyl)-5-[2-[3-[2-(6-phenyl-3-pyridinyl)phenyl]-5-[2-(4-pyrazol-1-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]pyridine.

What is the SMILES notation for 1-[4-[2-[3-[2-(2-dibenzothiophen-3-yl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]-3-methyl-2H-benzimidazol-2-ide;bis(iridium);iridium(3+);1-methyl-3-[4-[2-[3-[2-[4-[5-methyl-4-(2-methyl-4-phenylphenyl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]-2H-benzimidazol-2-ide;2-phenyl-4-(4-phenylphenyl)-5-[2-[3-[2-(6-phenyl-3-pyridinyl)phenyl]-5-[2-(4-pyrazol-1-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]pyridine?

The canonical SMILES for 1-[4-[2-[3-[2-(2-dibenzothiophen-3-yl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]-3-methyl-2H-benzimidazol-2-ide;bis(iridium);iridium(3+);1-methyl-3-[4-[2-[3-[2-[4-[5-methyl-4-(2-methyl-4-phenylphenyl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]-2H-benzimidazol-2-ide;2-phenyl-4-(4-phenylphenyl)-5-[2-[3-[2-(6-phenyl-3-pyridinyl)phenyl]-5-[2-(4-pyrazol-1-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]pyridine is CN1[CH-]N(c2[c-]cc(-c3ccccc3-c3cc(-c4ccccc4-c4c[c-]c(-c5ccccn5)cc4)cc(-c4ccccc4-c4c[c-]c(-c5ccccn5)cc4-c4ccc5c(c4)sc4ccccc45)c3)cc2)c2ccccc21.Cc1cc(-c2ccccc2)ccc1-c1cc(-c2[c-]cc(-c3ccccc3-c3cc(-c4ccccc4-c4c[c-]c(-c5ccccn5)cc4)cc(-c4ccccc4-c4c[c-]c(N5[CH-]N(C)c6ccccc65)cc4)c3)cc2)ncc1C.[Ir+3].[Ir].[Ir].[c-]1ccccc1-c1ccc(-c2ccccc2-c2cc(-c3ccccc3-c3c[c-]c(-n4cccn4)cc3)cc(-c3ccccc3-c3cnc(-c4[c-]cccc4)cc3-c3ccc(-c4ccccc4)cc3)c2)cn1.

What is the InChIKey of 1-[4-[2-[3-[2-(2-dibenzothiophen-3-yl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]-3-methyl-2H-benzimidazol-2-ide;bis(iridium);iridium(3+);1-methyl-3-[4-[2-[3-[2-[4-[5-methyl-4-(2-methyl-4-phenylphenyl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]-2H-benzimidazol-2-ide;2-phenyl-4-(4-phenylphenyl)-5-[2-[3-[2-(6-phenyl-3-pyridinyl)phenyl]-5-[2-(4-pyrazol-1-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]pyridine?

The InChIKey is LKASPXYITKRCOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H52N4.C72H46N4S.C67H43N4.3Ir/c1-50-43-58(52-17-5-4-6-18-52)38-41-63(50)70-47-72(76-48-51(70)2)57-34-30-54(31-35-57)65-20-8-11-23-68(65)60-44-59(67-22-10-7-19-64(67)53-28-32-56(33-29-53)71-25-15-16-42-75-71)45-61(46-60)69-24-12-9-21-66(69)55-36-39-62(40-37-55)78-49-77(3)73-26-13-14-27-74(73)78;1-75-47-76(70-26-10-9-25-69(70)75)56-36-32-49(33-37-56)58-17-3-5-19-60(58)54-42-53(59-18-4-2-16-57(59)48-28-30-50(31-29-48)67-23-12-14-40-73-67)43-55(44-54)61-20-6-7-21-62(61)63-38-35-52(68-24-13-15-41-74-68)45-66(63)51-34-39-65-64-22-8-11-27-71(64)77-72(65)46-51;1-4-17-47(18-5-1)48-29-31-50(32-30-48)64-44-67(52-21-8-3-9-22-52)69-46-65(64)63-28-15-14-27-62(63)56-42-54(60-25-12-10-23-58(60)49-33-36-57(37-34-49)71-40-16-39-70-71)41-55(43-56)61-26-13-11-24-59(61)53-35-38-66(68-45-53)51-19-6-2-7-20-51;;;/h4-32,34,36-39,41-49H,1-3H3;2-30,32-34,36,38-47H,1H3;1-19,21,23-36,38-46H;;;/q2*-4;-3;;;+3.

What are the key properties of 1-[4-[2-[3-[2-(2-dibenzothiophen-3-yl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]-3-methyl-2H-benzimidazol-2-ide;bis(iridium);iridium(3+);1-methyl-3-[4-[2-[3-[2-[4-[5-methyl-4-(2-methyl-4-phenylphenyl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]-2H-benzimidazol-2-ide;2-phenyl-4-(4-phenylphenyl)-5-[2-[3-[2-(6-phenyl-3-pyridinyl)phenyl]-5-[2-(4-pyrazol-1-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]pyridine?

1-[4-[2-[3-[2-(2-dibenzothiophen-3-yl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]-3-methyl-2H-benzimidazol-2-ide;bis(iridium);iridium(3+);1-methyl-3-[4-[2-[3-[2-[4-[5-methyl-4-(2-methyl-4-phenylphenyl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]-2H-benzimidazol-2-ide;2-phenyl-4-(4-phenylphenyl)-5-[2-[3-[2-(6-phenyl-3-pyridinyl)phenyl]-5-[2-(4-pyrazol-1-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]pyridine has a molecular weight of 3477.27 g/mol, XLogP of 54.55, 32 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[3-[2-(2-dibenzothiophen-3-yl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]-3-methyl-2H-benzimidazol-2-ide;bis(iridium);iridium(3+);1-methyl-3-[4-[2-[3-[2-[4-[5-methyl-4-(2-methyl-4-phenylphenyl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]-2H-benzimidazol-2-ide;2-phenyl-4-(4-phenylphenyl)-5-[2-[3-[2-(6-phenyl-3-pyridinyl)phenyl]-5-[2-(4-pyrazol-1-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]pyridine is sourced from PubChem (CID 161019916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).