iridium(3+);N-[4-[4-[N-naphthalen-1-yl-4-[4-[4-[1-(2,3,4,5,6-pentamethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]hexan-2-yl]anilino]phenyl]phenyl]-N-phenylnaphthalen-1-amine;bis(1-(2,3,4,5,6-pentamethylphenyl)-2-phenylimidazole)

C110H105IrN8 — CID 58947471

About iridium(3+);N-[4-[4-[N-naphthalen-1-yl-4-[4-[4-[1-(2,3,4,5,6-pentamethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]hexan-2-yl]anilino]phenyl]phenyl]-N-phenylnaphthalen-1-amine;bis(1-(2,3,4,5,6-pentamethylphenyl)-2-phenylimidazole)

iridium(3+);N-[4-[4-[N-naphthalen-1-yl-4-[4-[4-[1-(2,3,4,5,6-pentamethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]hexan-2-yl]anilino]phenyl]phenyl]-N-phenylnaphthalen-1-amine;bis(1-(2,3,4,5,6-pentamethylphenyl)-2-phenylimidazole) (PubChem CID 58947471) has the molecular formula C110H105IrN8 and a molecular weight of 1731.32 g/mol. Its IUPAC name is iridium(3+);N-[4-[4-[N-naphthalen-1-yl-4-[4-[4-[1-(2,3,4,5,6-pentamethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]hexan-2-yl]anilino]phenyl]phenyl]-N-phenylnaphthalen-1-amine;bis(1-(2,3,4,5,6-pentamethylphenyl)-2-phenylimidazole).

Molecular Properties

• Compound Name: iridium(3+);N-[4-[4-[N-naphthalen-1-yl-4-[4-[4-[1-(2,3,4,5,6-pentamethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]hexan-2-yl]anilino]phenyl]phenyl]-N-phenylnaphthalen-1-amine;bis(1-(2,3,4,5,6-pentamethylphenyl)-2-phenylimidazole)
• PubChem CID: 58947471
• Molecular Formula: C110H105IrN8
• Molecular Weight: 1731.32 g/mol
• Exact Mass: 1730.81
• IUPAC Name: iridium(3+);N-[4-[4-[N-naphthalen-1-yl-4-[4-[4-[1-(2,3,4,5,6-pentamethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]hexan-2-yl]anilino]phenyl]phenyl]-N-phenylnaphthalen-1-amine;bis(1-(2,3,4,5,6-pentamethylphenyl)-2-phenylimidazole)
• SMILES: CCC(CC(C)c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1)c1c[c-]c(-c2nccn2-c2c(C)c(C)c(C)c(C)c2C)cc1.Cc1c(C)c(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1C.Cc1c(C)c(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1C.[Ir+3]
• InChI: InChI=1S/C70H63N4.2C20H21N2.Ir/c1-8-53(55-28-30-60(31-29-55)70-71-44-45-72(70)69-51(6)49(4)48(3)50(5)52(69)7)46-47(2)54-32-38-62(39-33-54)74(68-27-17-21-59-19-13-15-25-66(59)68)64-42-36-57(37-43-64)56-34-40-63(41-35-56)73(61-22-10-9-11-23-61)67-26-16-20-58-18-12-14-24-65(58)67;2*1-13-14(2)16(4)19(17(5)15(13)3)22-12-11-21-20(22)18-9-7-6-8-10-18;/h9-30,32-45,47,53H,8,46H2,1-7H3;2*6-9,11-12H,1-5H3;/q3*-1;+3
• InChIKey: HRYGQCGVMQOOCG-UHFFFAOYSA-N
• XLogP: 29.24
• TPSA: 59.94 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1731.32
LogP ≤ 5	29.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of iridium(3+);N-[4-[4-[N-naphthalen-1-yl-4-[4-[4-[1-(2,3,4,5,6-pentamethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]hexan-2-yl]anilino]phenyl]phenyl]-N-phenylnaphthalen-1-amine;bis(1-(2,3,4,5,6-pentamethylphenyl)-2-phenylimidazole)?

The IUPAC name of iridium(3+);N-[4-[4-[N-naphthalen-1-yl-4-[4-[4-[1-(2,3,4,5,6-pentamethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]hexan-2-yl]anilino]phenyl]phenyl]-N-phenylnaphthalen-1-amine;bis(1-(2,3,4,5,6-pentamethylphenyl)-2-phenylimidazole) (CID 58947471) is iridium(3+);N-[4-[4-[N-naphthalen-1-yl-4-[4-[4-[1-(2,3,4,5,6-pentamethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]hexan-2-yl]anilino]phenyl]phenyl]-N-phenylnaphthalen-1-amine;bis(1-(2,3,4,5,6-pentamethylphenyl)-2-phenylimidazole).

What is the SMILES notation for iridium(3+);N-[4-[4-[N-naphthalen-1-yl-4-[4-[4-[1-(2,3,4,5,6-pentamethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]hexan-2-yl]anilino]phenyl]phenyl]-N-phenylnaphthalen-1-amine;bis(1-(2,3,4,5,6-pentamethylphenyl)-2-phenylimidazole)?

The canonical SMILES for iridium(3+);N-[4-[4-[N-naphthalen-1-yl-4-[4-[4-[1-(2,3,4,5,6-pentamethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]hexan-2-yl]anilino]phenyl]phenyl]-N-phenylnaphthalen-1-amine;bis(1-(2,3,4,5,6-pentamethylphenyl)-2-phenylimidazole) is CCC(CC(C)c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1)c1c[c-]c(-c2nccn2-c2c(C)c(C)c(C)c(C)c2C)cc1.Cc1c(C)c(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1C.Cc1c(C)c(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1C.[Ir+3].

What is the InChIKey of iridium(3+);N-[4-[4-[N-naphthalen-1-yl-4-[4-[4-[1-(2,3,4,5,6-pentamethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]hexan-2-yl]anilino]phenyl]phenyl]-N-phenylnaphthalen-1-amine;bis(1-(2,3,4,5,6-pentamethylphenyl)-2-phenylimidazole)?

The InChIKey is HRYGQCGVMQOOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H63N4.2C20H21N2.Ir/c1-8-53(55-28-30-60(31-29-55)70-71-44-45-72(70)69-51(6)49(4)48(3)50(5)52(69)7)46-47(2)54-32-38-62(39-33-54)74(68-27-17-21-59-19-13-15-25-66(59)68)64-42-36-57(37-43-64)56-34-40-63(41-35-56)73(61-22-10-9-11-23-61)67-26-16-20-58-18-12-14-24-65(58)67;2*1-13-14(2)16(4)19(17(5)15(13)3)22-12-11-21-20(22)18-9-7-6-8-10-18;/h9-30,32-45,47,53H,8,46H2,1-7H3;2*6-9,11-12H,1-5H3;/q3*-1;+3.

What are the key properties of iridium(3+);N-[4-[4-[N-naphthalen-1-yl-4-[4-[4-[1-(2,3,4,5,6-pentamethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]hexan-2-yl]anilino]phenyl]phenyl]-N-phenylnaphthalen-1-amine;bis(1-(2,3,4,5,6-pentamethylphenyl)-2-phenylimidazole)?

iridium(3+);N-[4-[4-[N-naphthalen-1-yl-4-[4-[4-[1-(2,3,4,5,6-pentamethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]hexan-2-yl]anilino]phenyl]phenyl]-N-phenylnaphthalen-1-amine;bis(1-(2,3,4,5,6-pentamethylphenyl)-2-phenylimidazole) has a molecular weight of 1731.32 g/mol, XLogP of 29.24, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for iridium(3+);N-[4-[4-[N-naphthalen-1-yl-4-[4-[4-[1-(2,3,4,5,6-pentamethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]hexan-2-yl]anilino]phenyl]phenyl]-N-phenylnaphthalen-1-amine;bis(1-(2,3,4,5,6-pentamethylphenyl)-2-phenylimidazole) is sourced from PubChem (CID 58947471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).