4-[2-[4-[3-(2,6-dimethylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-5-id-1-yl]ethyl]-N,N-bis[4-[2-[4-[3-(2,6-dimethylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-5-id-1-yl]ethyl]phenyl]aniline;iridium

C87H75IrN7-6 — CID 58059018

About 4-[2-[4-[3-(2,6-dimethylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-5-id-1-yl]ethyl]-N,N-bis[4-[2-[4-[3-(2,6-dimethylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-5-id-1-yl]ethyl]phenyl]aniline;iridium

4-[2-[4-[3-(2,6-dimethylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-5-id-1-yl]ethyl]-N,N-bis[4-[2-[4-[3-(2,6-dimethylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-5-id-1-yl]ethyl]phenyl]aniline;iridium (PubChem CID 58059018) has the molecular formula C87H75IrN7-6 and a molecular weight of 1410.82 g/mol. Its IUPAC name is 4-[2-[4-[3-(2,6-dimethylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-5-id-1-yl]ethyl]-N,N-bis[4-[2-[4-[3-(2,6-dimethylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-5-id-1-yl]ethyl]phenyl]aniline;iridium.

Molecular Properties

• Compound Name: 4-[2-[4-[3-(2,6-dimethylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-5-id-1-yl]ethyl]-N,N-bis[4-[2-[4-[3-(2,6-dimethylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-5-id-1-yl]ethyl]phenyl]aniline;iridium
• PubChem CID: 58059018
• Molecular Formula: C87H75IrN7-6
• Molecular Weight: 1410.82 g/mol
• Exact Mass: 1410.57
• IUPAC Name: 4-[2-[4-[3-(2,6-dimethylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-5-id-1-yl]ethyl]-N,N-bis[4-[2-[4-[3-(2,6-dimethylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-5-id-1-yl]ethyl]phenyl]aniline;iridium
• SMILES: Cc1cccc(C)c1N1[CH-]N(c2[c-]cc(CCc3ccc(N(c4ccc(CCc5c[c-]c(N6[CH-]N(c7c(C)cccc7C)c7ccccc76)cc5)cc4)c4ccc(CCc5c[c-]c(N6[CH-]N(c7c(C)cccc7C)c7ccccc76)cc5)cc4)cc3)cc2)c2ccccc21.[Ir]
• InChI: InChI=1S/C87H75N7.Ir/c1-61-16-13-17-62(2)85(61)91-58-88(79-22-7-10-25-82(79)91)73-46-34-67(35-47-73)28-31-70-40-52-76(53-41-70)94(77-54-42-71(43-55-77)32-29-68-36-48-74(49-37-68)89-59-92(83-26-11-8-23-80(83)89)86-63(3)18-14-19-64(86)4)78-56-44-72(45-57-78)33-30-69-38-50-75(51-39-69)90-60-93(84-27-12-9-24-81(84)90)87-65(5)20-15-21-66(87)6;/h7-27,34-46,48,50,52-60H,28-33H2,1-6H3;/q-6
• InChIKey: WPMZKXQVEGQUDE-UHFFFAOYSA-N
• XLogP: 21.99
• TPSA: 22.68 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1410.82
LogP ≤ 5	21.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[3-(2,6-dimethylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-5-id-1-yl]ethyl]-N,N-bis[4-[2-[4-[3-(2,6-dimethylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-5-id-1-yl]ethyl]phenyl]aniline;iridium?

The IUPAC name of 4-[2-[4-[3-(2,6-dimethylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-5-id-1-yl]ethyl]-N,N-bis[4-[2-[4-[3-(2,6-dimethylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-5-id-1-yl]ethyl]phenyl]aniline;iridium (CID 58059018) is 4-[2-[4-[3-(2,6-dimethylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-5-id-1-yl]ethyl]-N,N-bis[4-[2-[4-[3-(2,6-dimethylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-5-id-1-yl]ethyl]phenyl]aniline;iridium.

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

The canonical SMILES for 4-[2-[4-[3-(2,6-dimethylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-5-id-1-yl]ethyl]-N,N-bis[4-[2-[4-[3-(2,6-dimethylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-5-id-1-yl]ethyl]phenyl]aniline;iridium is Cc1cccc(C)c1N1[CH-]N(c2[c-]cc(CCc3ccc(N(c4ccc(CCc5c[c-]c(N6[CH-]N(c7c(C)cccc7C)c7ccccc76)cc5)cc4)c4ccc(CCc5c[c-]c(N6[CH-]N(c7c(C)cccc7C)c7ccccc76)cc5)cc4)cc3)cc2)c2ccccc21.[Ir].

What is the InChIKey of 4-[2-[4-[3-(2,6-dimethylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-5-id-1-yl]ethyl]-N,N-bis[4-[2-[4-[3-(2,6-dimethylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-5-id-1-yl]ethyl]phenyl]aniline;iridium?

The InChIKey is WPMZKXQVEGQUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H75N7.Ir/c1-61-16-13-17-62(2)85(61)91-58-88(79-22-7-10-25-82(79)91)73-46-34-67(35-47-73)28-31-70-40-52-76(53-41-70)94(77-54-42-71(43-55-77)32-29-68-36-48-74(49-37-68)89-59-92(83-26-11-8-23-80(83)89)86-63(3)18-14-19-64(86)4)78-56-44-72(45-57-78)33-30-69-38-50-75(51-39-69)90-60-93(84-27-12-9-24-81(84)90)87-65(5)20-15-21-66(87)6;/h7-27,34-46,48,50,52-60H,28-33H2,1-6H3;/q-6;.

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

4-[2-[4-[3-(2,6-dimethylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-5-id-1-yl]ethyl]-N,N-bis[4-[2-[4-[3-(2,6-dimethylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-5-id-1-yl]ethyl]phenyl]aniline;iridium has a molecular weight of 1410.82 g/mol, XLogP of 21.99, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[3-(2,6-dimethylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-5-id-1-yl]ethyl]-N,N-bis[4-[2-[4-[3-(2,6-dimethylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-5-id-1-yl]ethyl]phenyl]aniline;iridium is sourced from PubChem (CID 58059018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).