3-[3-[3-(3-bromophenyl)-5-[3-[5-(trifluoromethyl)-3-pyridinyl]phenyl]phenyl]phenyl]-5-(trifluoromethyl)pyridine;3-[3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-[3-[5-(trifluoromethyl)-3-pyridinyl]phenyl]phenyl]phenyl]-5-(trifluoromethyl)pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C90H78B3BrF12N4O6 — CID 158125406

About 3-[3-[3-(3-bromophenyl)-5-[3-[5-(trifluoromethyl)-3-pyridinyl]phenyl]phenyl]phenyl]-5-(trifluoromethyl)pyridine;3-[3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-[3-[5-(trifluoromethyl)-3-pyridinyl]phenyl]phenyl]phenyl]-5-(trifluoromethyl)pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

3-[3-[3-(3-bromophenyl)-5-[3-[5-(trifluoromethyl)-3-pyridinyl]phenyl]phenyl]phenyl]-5-(trifluoromethyl)pyridine;3-[3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-[3-[5-(trifluoromethyl)-3-pyridinyl]phenyl]phenyl]phenyl]-5-(trifluoromethyl)pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 158125406) has the molecular formula C90H78B3BrF12N4O6 and a molecular weight of 1651.95 g/mol. Its IUPAC name is 3-[3-[3-(3-bromophenyl)-5-[3-[5-(trifluoromethyl)-3-pyridinyl]phenyl]phenyl]phenyl]-5-(trifluoromethyl)pyridine;3-[3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-[3-[5-(trifluoromethyl)-3-pyridinyl]phenyl]phenyl]phenyl]-5-(trifluoromethyl)pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 3-[3-[3-(3-bromophenyl)-5-[3-[5-(trifluoromethyl)-3-pyridinyl]phenyl]phenyl]phenyl]-5-(trifluoromethyl)pyridine;3-[3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-[3-[5-(trifluoromethyl)-3-pyridinyl]phenyl]phenyl]phenyl]-5-(trifluoromethyl)pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 158125406
• Molecular Formula: C90H78B3BrF12N4O6
• Molecular Weight: 1651.95 g/mol
• Exact Mass: 1650.52
• IUPAC Name: 3-[3-[3-(3-bromophenyl)-5-[3-[5-(trifluoromethyl)-3-pyridinyl]phenyl]phenyl]phenyl]-5-(trifluoromethyl)pyridine;3-[3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-[3-[5-(trifluoromethyl)-3-pyridinyl]phenyl]phenyl]phenyl]-5-(trifluoromethyl)pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cccc(-c3cc(-c4cccc(-c5cncc(C(F)(F)F)c5)c4)cc(-c4cccc(-c5cncc(C(F)(F)F)c5)c4)c3)c2)OC1(C)C.FC(F)(F)c1cncc(-c2cccc(-c3cc(-c4cccc(Br)c4)cc(-c4cccc(-c5cncc(C(F)(F)F)c5)c4)c3)c2)c1
• InChI: InChI=1S/C42H33BF6N2O2.C36H21BrF6N2.C12H24B2O4/c1-39(2)40(3,4)53-43(52-39)38-13-7-12-30(21-38)33-17-31(26-8-5-10-28(14-26)34-19-36(24-50-22-34)41(44,45)46)16-32(18-33)27-9-6-11-29(15-27)35-20-37(25-51-23-35)42(47,48)49;37-34-9-3-8-26(17-34)29-13-27(22-4-1-6-24(10-22)30-15-32(20-44-18-30)35(38,39)40)12-28(14-29)23-5-2-7-25(11-23)31-16-33(21-45-19-31)36(41,42)43;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h5-25H,1-4H3;1-21H;1-8H3
• InChIKey: FSCKJXDWCYDUTI-UHFFFAOYSA-N
• XLogP: 25.01
• TPSA: 106.94 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1651.95
LogP ≤ 5	25.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(3-bromophenyl)-5-[3-[5-(trifluoromethyl)-3-pyridinyl]phenyl]phenyl]phenyl]-5-(trifluoromethyl)pyridine;3-[3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-[3-[5-(trifluoromethyl)-3-pyridinyl]phenyl]phenyl]phenyl]-5-(trifluoromethyl)pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The IUPAC name of 3-[3-[3-(3-bromophenyl)-5-[3-[5-(trifluoromethyl)-3-pyridinyl]phenyl]phenyl]phenyl]-5-(trifluoromethyl)pyridine;3-[3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-[3-[5-(trifluoromethyl)-3-pyridinyl]phenyl]phenyl]phenyl]-5-(trifluoromethyl)pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 158125406) is 3-[3-[3-(3-bromophenyl)-5-[3-[5-(trifluoromethyl)-3-pyridinyl]phenyl]phenyl]phenyl]-5-(trifluoromethyl)pyridine;3-[3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-[3-[5-(trifluoromethyl)-3-pyridinyl]phenyl]phenyl]phenyl]-5-(trifluoromethyl)pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

What is the SMILES notation for 3-[3-[3-(3-bromophenyl)-5-[3-[5-(trifluoromethyl)-3-pyridinyl]phenyl]phenyl]phenyl]-5-(trifluoromethyl)pyridine;3-[3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-[3-[5-(trifluoromethyl)-3-pyridinyl]phenyl]phenyl]phenyl]-5-(trifluoromethyl)pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The canonical SMILES for 3-[3-[3-(3-bromophenyl)-5-[3-[5-(trifluoromethyl)-3-pyridinyl]phenyl]phenyl]phenyl]-5-(trifluoromethyl)pyridine;3-[3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-[3-[5-(trifluoromethyl)-3-pyridinyl]phenyl]phenyl]phenyl]-5-(trifluoromethyl)pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cccc(-c3cc(-c4cccc(-c5cncc(C(F)(F)F)c5)c4)cc(-c4cccc(-c5cncc(C(F)(F)F)c5)c4)c3)c2)OC1(C)C.FC(F)(F)c1cncc(-c2cccc(-c3cc(-c4cccc(Br)c4)cc(-c4cccc(-c5cncc(C(F)(F)F)c5)c4)c3)c2)c1.

What is the InChIKey of 3-[3-[3-(3-bromophenyl)-5-[3-[5-(trifluoromethyl)-3-pyridinyl]phenyl]phenyl]phenyl]-5-(trifluoromethyl)pyridine;3-[3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-[3-[5-(trifluoromethyl)-3-pyridinyl]phenyl]phenyl]phenyl]-5-(trifluoromethyl)pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is FSCKJXDWCYDUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H33BF6N2O2.C36H21BrF6N2.C12H24B2O4/c1-39(2)40(3,4)53-43(52-39)38-13-7-12-30(21-38)33-17-31(26-8-5-10-28(14-26)34-19-36(24-50-22-34)41(44,45)46)16-32(18-33)27-9-6-11-29(15-27)35-20-37(25-51-23-35)42(47,48)49;37-34-9-3-8-26(17-34)29-13-27(22-4-1-6-24(10-22)30-15-32(20-44-18-30)35(38,39)40)12-28(14-29)23-5-2-7-25(11-23)31-16-33(21-45-19-31)36(41,42)43;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h5-25H,1-4H3;1-21H;1-8H3.

What are the key properties of 3-[3-[3-(3-bromophenyl)-5-[3-[5-(trifluoromethyl)-3-pyridinyl]phenyl]phenyl]phenyl]-5-(trifluoromethyl)pyridine;3-[3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-[3-[5-(trifluoromethyl)-3-pyridinyl]phenyl]phenyl]phenyl]-5-(trifluoromethyl)pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

3-[3-[3-(3-bromophenyl)-5-[3-[5-(trifluoromethyl)-3-pyridinyl]phenyl]phenyl]phenyl]-5-(trifluoromethyl)pyridine;3-[3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-[3-[5-(trifluoromethyl)-3-pyridinyl]phenyl]phenyl]phenyl]-5-(trifluoromethyl)pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 1651.95 g/mol, XLogP of 25.01, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-(3-bromophenyl)-5-[3-[5-(trifluoromethyl)-3-pyridinyl]phenyl]phenyl]phenyl]-5-(trifluoromethyl)pyridine;3-[3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-[3-[5-(trifluoromethyl)-3-pyridinyl]phenyl]phenyl]phenyl]-5-(trifluoromethyl)pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 158125406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).