5-[3,5-bis(4-butylphenyl)-2,4,6-trimethylphenyl]-2-phenylpyridine;bis(sulfanylidene)-λ4-sulfane;1-bromo-3,5-bis(4-butylphenyl)-2,4,6-trimethylbenzene;iridium;iridium(3+);methane;tris(2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine)

C121H138B3BrIr2N4O6S3- — CID 159195955

About 5-[3,5-bis(4-butylphenyl)-2,4,6-trimethylphenyl]-2-phenylpyridine;bis(sulfanylidene)-λ4-sulfane;1-bromo-3,5-bis(4-butylphenyl)-2,4,6-trimethylbenzene;iridium;iridium(3+);methane;tris(2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine)

5-[3,5-bis(4-butylphenyl)-2,4,6-trimethylphenyl]-2-phenylpyridine;bis(sulfanylidene)-λ4-sulfane;1-bromo-3,5-bis(4-butylphenyl)-2,4,6-trimethylbenzene;iridium;iridium(3+);methane;tris(2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine) (PubChem CID 159195955) has the molecular formula C121H138B3BrIr2N4O6S3- and a molecular weight of 2337.43 g/mol. Its IUPAC name is 5-[3,5-bis(4-butylphenyl)-2,4,6-trimethylphenyl]-2-phenylpyridine;bis(sulfanylidene)-λ4-sulfane;1-bromo-3,5-bis(4-butylphenyl)-2,4,6-trimethylbenzene;iridium;iridium(3+);methane;tris(2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine).

Molecular Properties

• Compound Name: 5-[3,5-bis(4-butylphenyl)-2,4,6-trimethylphenyl]-2-phenylpyridine;bis(sulfanylidene)-λ4-sulfane;1-bromo-3,5-bis(4-butylphenyl)-2,4,6-trimethylbenzene;iridium;iridium(3+);methane;tris(2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine)
• PubChem CID: 159195955
• Molecular Formula: C121H138B3BrIr2N4O6S3-
• Molecular Weight: 2337.43 g/mol
• Exact Mass: 2336.85
• IUPAC Name: 5-[3,5-bis(4-butylphenyl)-2,4,6-trimethylphenyl]-2-phenylpyridine;bis(sulfanylidene)-λ4-sulfane;1-bromo-3,5-bis(4-butylphenyl)-2,4,6-trimethylbenzene;iridium;iridium(3+);methane;tris(2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine)
• SMILES: C.CC1(C)OB(c2ccc(-c3[c-]cccc3)nc2)OC1(C)C.CC1(C)OB(c2ccc(-c3[c-]cccc3)nc2)OC1(C)C.CC1(C)OB(c2ccc(-c3[c-]cccc3)nc2)OC1(C)C.CCCCc1ccc(-c2c(C)c(-c3ccc(CCCC)cc3)c(C)c(-c3ccc(-c4[c-]cccc4)nc3)c2C)cc1.CCCCc1ccc(-c2c(C)c(Br)c(C)c(-c3ccc(CCCC)cc3)c2C)cc1.S=S=S.[Ir+3].[Ir]
• InChI: InChI=1S/C40H42N.C29H35Br.3C17H19BNO2.CH4.2Ir.S3/c1-6-8-13-31-17-21-34(22-18-31)38-28(3)39(35-23-19-32(20-24-35)14-9-7-2)30(5)40(29(38)4)36-25-26-37(41-27-36)33-15-11-10-12-16-33;1-6-8-10-23-12-16-25(17-13-23)27-20(3)28(22(5)29(30)21(27)4)26-18-14-24(15-19-26)11-9-7-2;3*1-16(2)17(3,4)21-18(20-16)14-10-11-15(19-12-14)13-8-6-5-7-9-13;;;;1-3-2/h10-12,15,17-27H,6-9,13-14H2,1-5H3;12-19H,6-11H2,1-5H3;3*5-8,10-12H,1-4H3;1H4;;;/q-1;;3*-1;;;+3
• InChIKey: CRNFMNZNKWPDLG-UHFFFAOYSA-N
• XLogP: 29.72
• TPSA: 106.94 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2337.43
LogP ≤ 5	29.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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 5-[3,5-bis(4-butylphenyl)-2,4,6-trimethylphenyl]-2-phenylpyridine;bis(sulfanylidene)-λ4-sulfane;1-bromo-3,5-bis(4-butylphenyl)-2,4,6-trimethylbenzene;iridium;iridium(3+);methane;tris(2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine)?

The IUPAC name of 5-[3,5-bis(4-butylphenyl)-2,4,6-trimethylphenyl]-2-phenylpyridine;bis(sulfanylidene)-λ4-sulfane;1-bromo-3,5-bis(4-butylphenyl)-2,4,6-trimethylbenzene;iridium;iridium(3+);methane;tris(2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine) (CID 159195955) is 5-[3,5-bis(4-butylphenyl)-2,4,6-trimethylphenyl]-2-phenylpyridine;bis(sulfanylidene)-λ4-sulfane;1-bromo-3,5-bis(4-butylphenyl)-2,4,6-trimethylbenzene;iridium;iridium(3+);methane;tris(2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine).

What is the SMILES notation for 5-[3,5-bis(4-butylphenyl)-2,4,6-trimethylphenyl]-2-phenylpyridine;bis(sulfanylidene)-λ4-sulfane;1-bromo-3,5-bis(4-butylphenyl)-2,4,6-trimethylbenzene;iridium;iridium(3+);methane;tris(2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine)?

The canonical SMILES for 5-[3,5-bis(4-butylphenyl)-2,4,6-trimethylphenyl]-2-phenylpyridine;bis(sulfanylidene)-λ4-sulfane;1-bromo-3,5-bis(4-butylphenyl)-2,4,6-trimethylbenzene;iridium;iridium(3+);methane;tris(2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine) is C.CC1(C)OB(c2ccc(-c3[c-]cccc3)nc2)OC1(C)C.CC1(C)OB(c2ccc(-c3[c-]cccc3)nc2)OC1(C)C.CC1(C)OB(c2ccc(-c3[c-]cccc3)nc2)OC1(C)C.CCCCc1ccc(-c2c(C)c(-c3ccc(CCCC)cc3)c(C)c(-c3ccc(-c4[c-]cccc4)nc3)c2C)cc1.CCCCc1ccc(-c2c(C)c(Br)c(C)c(-c3ccc(CCCC)cc3)c2C)cc1.S=S=S.[Ir+3].[Ir].

What is the InChIKey of 5-[3,5-bis(4-butylphenyl)-2,4,6-trimethylphenyl]-2-phenylpyridine;bis(sulfanylidene)-λ4-sulfane;1-bromo-3,5-bis(4-butylphenyl)-2,4,6-trimethylbenzene;iridium;iridium(3+);methane;tris(2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine)?

The InChIKey is CRNFMNZNKWPDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42N.C29H35Br.3C17H19BNO2.CH4.2Ir.S3/c1-6-8-13-31-17-21-34(22-18-31)38-28(3)39(35-23-19-32(20-24-35)14-9-7-2)30(5)40(29(38)4)36-25-26-37(41-27-36)33-15-11-10-12-16-33;1-6-8-10-23-12-16-25(17-13-23)27-20(3)28(22(5)29(30)21(27)4)26-18-14-24(15-19-26)11-9-7-2;3*1-16(2)17(3,4)21-18(20-16)14-10-11-15(19-12-14)13-8-6-5-7-9-13;;;;1-3-2/h10-12,15,17-27H,6-9,13-14H2,1-5H3;12-19H,6-11H2,1-5H3;3*5-8,10-12H,1-4H3;1H4;;;/q-1;;3*-1;;;+3;.

What are the key properties of 5-[3,5-bis(4-butylphenyl)-2,4,6-trimethylphenyl]-2-phenylpyridine;bis(sulfanylidene)-λ4-sulfane;1-bromo-3,5-bis(4-butylphenyl)-2,4,6-trimethylbenzene;iridium;iridium(3+);methane;tris(2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine)?

5-[3,5-bis(4-butylphenyl)-2,4,6-trimethylphenyl]-2-phenylpyridine;bis(sulfanylidene)-λ4-sulfane;1-bromo-3,5-bis(4-butylphenyl)-2,4,6-trimethylbenzene;iridium;iridium(3+);methane;tris(2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine) has a molecular weight of 2337.43 g/mol, XLogP of 29.72, 24 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3,5-bis(4-butylphenyl)-2,4,6-trimethylphenyl]-2-phenylpyridine;bis(sulfanylidene)-λ4-sulfane;1-bromo-3,5-bis(4-butylphenyl)-2,4,6-trimethylbenzene;iridium;iridium(3+);methane;tris(2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine) is sourced from PubChem (CID 159195955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).