bis(2,3,5,6-tetramethyl-4-phenylphenyl)-[2,3,5,6-tetramethyl-4-[4-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]hexan-2-yl]phenyl]borane;iridium(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole)

C102H108BIrN6 — CID 58947207

About bis(2,3,5,6-tetramethyl-4-phenylphenyl)-[2,3,5,6-tetramethyl-4-[4-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]hexan-2-yl]phenyl]borane;iridium(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole)

bis(2,3,5,6-tetramethyl-4-phenylphenyl)-[2,3,5,6-tetramethyl-4-[4-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]hexan-2-yl]phenyl]borane;iridium(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole) (PubChem CID 58947207) has the molecular formula C102H108BIrN6 and a molecular weight of 1621.06 g/mol. Its IUPAC name is bis(2,3,5,6-tetramethyl-4-phenylphenyl)-[2,3,5,6-tetramethyl-4-[4-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]hexan-2-yl]phenyl]borane;iridium(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole).

Molecular Properties

• Compound Name: bis(2,3,5,6-tetramethyl-4-phenylphenyl)-[2,3,5,6-tetramethyl-4-[4-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]hexan-2-yl]phenyl]borane;iridium(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole)
• PubChem CID: 58947207
• Molecular Formula: C102H108BIrN6
• Molecular Weight: 1621.06 g/mol
• Exact Mass: 1620.84
• IUPAC Name: bis(2,3,5,6-tetramethyl-4-phenylphenyl)-[2,3,5,6-tetramethyl-4-[4-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]hexan-2-yl]phenyl]borane;iridium(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole)
• SMILES: CCC(CC(C)c1c(C)c(C)c(B(c2c(C)c(C)c(-c3ccccc3)c(C)c2C)c2c(C)c(C)c(-c3ccccc3)c(C)c2C)c(C)c1C)c1c[c-]c(-c2nccn2-c2c(C)cc(C)cc2C)cc1.Cc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.Cc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.[Ir+3]
• InChI: InChI=1S/C66H74BN2.2C18H17N2.Ir/c1-18-54(55-29-31-58(32-30-55)66-68-33-34-69(66)65-40(4)35-38(2)36-41(65)5)37-39(3)59-42(6)48(12)62(49(13)43(59)7)67(63-50(14)44(8)60(45(9)51(63)15)56-25-21-19-22-26-56)64-52(16)46(10)61(47(11)53(64)17)57-27-23-20-24-28-57;2*1-13-11-14(2)17(15(3)12-13)20-10-9-19-18(20)16-7-5-4-6-8-16;/h19-31,33-36,39,54H,18,37H2,1-17H3;2*4-7,9-12H,1-3H3;/q3*-1;+3
• InChIKey: FBCOJMPFHXFWMK-UHFFFAOYSA-N
• XLogP: 24.03
• TPSA: 53.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1621.06
LogP ≤ 5	24.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(2,3,5,6-tetramethyl-4-phenylphenyl)-[2,3,5,6-tetramethyl-4-[4-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]hexan-2-yl]phenyl]borane;iridium(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole)?

The IUPAC name of bis(2,3,5,6-tetramethyl-4-phenylphenyl)-[2,3,5,6-tetramethyl-4-[4-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]hexan-2-yl]phenyl]borane;iridium(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole) (CID 58947207) is bis(2,3,5,6-tetramethyl-4-phenylphenyl)-[2,3,5,6-tetramethyl-4-[4-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]hexan-2-yl]phenyl]borane;iridium(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole).

What is the SMILES notation for bis(2,3,5,6-tetramethyl-4-phenylphenyl)-[2,3,5,6-tetramethyl-4-[4-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]hexan-2-yl]phenyl]borane;iridium(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole)?

The canonical SMILES for bis(2,3,5,6-tetramethyl-4-phenylphenyl)-[2,3,5,6-tetramethyl-4-[4-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]hexan-2-yl]phenyl]borane;iridium(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole) is CCC(CC(C)c1c(C)c(C)c(B(c2c(C)c(C)c(-c3ccccc3)c(C)c2C)c2c(C)c(C)c(-c3ccccc3)c(C)c2C)c(C)c1C)c1c[c-]c(-c2nccn2-c2c(C)cc(C)cc2C)cc1.Cc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.Cc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.[Ir+3].

What is the InChIKey of bis(2,3,5,6-tetramethyl-4-phenylphenyl)-[2,3,5,6-tetramethyl-4-[4-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]hexan-2-yl]phenyl]borane;iridium(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole)?

The InChIKey is FBCOJMPFHXFWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H74BN2.2C18H17N2.Ir/c1-18-54(55-29-31-58(32-30-55)66-68-33-34-69(66)65-40(4)35-38(2)36-41(65)5)37-39(3)59-42(6)48(12)62(49(13)43(59)7)67(63-50(14)44(8)60(45(9)51(63)15)56-25-21-19-22-26-56)64-52(16)46(10)61(47(11)53(64)17)57-27-23-20-24-28-57;2*1-13-11-14(2)17(15(3)12-13)20-10-9-19-18(20)16-7-5-4-6-8-16;/h19-31,33-36,39,54H,18,37H2,1-17H3;2*4-7,9-12H,1-3H3;/q3*-1;+3.

What are the key properties of bis(2,3,5,6-tetramethyl-4-phenylphenyl)-[2,3,5,6-tetramethyl-4-[4-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]hexan-2-yl]phenyl]borane;iridium(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole)?

bis(2,3,5,6-tetramethyl-4-phenylphenyl)-[2,3,5,6-tetramethyl-4-[4-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]hexan-2-yl]phenyl]borane;iridium(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole) has a molecular weight of 1621.06 g/mol, XLogP of 24.03, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2,3,5,6-tetramethyl-4-phenylphenyl)-[2,3,5,6-tetramethyl-4-[4-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]hexan-2-yl]phenyl]borane;iridium(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole) is sourced from PubChem (CID 58947207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).