4-[4-(5-bromo-2-pyridinyl)phenyl]-N,N-diphenylaniline;N,N-diphenyl-4-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]phenyl]aniline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C76H78B3BrN4O6 — CID 159414145

About 4-[4-(5-bromo-2-pyridinyl)phenyl]-N,N-diphenylaniline;N,N-diphenyl-4-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]phenyl]aniline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

4-[4-(5-bromo-2-pyridinyl)phenyl]-N,N-diphenylaniline;N,N-diphenyl-4-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]phenyl]aniline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 159414145) has the molecular formula C76H78B3BrN4O6 and a molecular weight of 1255.82 g/mol. Its IUPAC name is 4-[4-(5-bromo-2-pyridinyl)phenyl]-N,N-diphenylaniline;N,N-diphenyl-4-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]phenyl]aniline;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: 4-[4-(5-bromo-2-pyridinyl)phenyl]-N,N-diphenylaniline;N,N-diphenyl-4-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]phenyl]aniline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 159414145
• Molecular Formula: C76H78B3BrN4O6
• Molecular Weight: 1255.82 g/mol
• Exact Mass: 1254.54
• IUPAC Name: 4-[4-(5-bromo-2-pyridinyl)phenyl]-N,N-diphenylaniline;N,N-diphenyl-4-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]phenyl]aniline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: Brc1ccc(-c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)nc1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc(-c3ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3)nc2)OC1(C)C
• InChI: InChI=1S/C35H33BN2O2.C29H21BrN2.C12H24B2O4/c1-34(2)35(3,4)40-36(39-34)29-21-24-33(37-25-29)28-17-15-26(16-18-28)27-19-22-32(23-20-27)38(30-11-7-5-8-12-30)31-13-9-6-10-14-31;30-25-17-20-29(31-21-25)24-13-11-22(12-14-24)23-15-18-28(19-16-23)32(26-7-3-1-4-8-26)27-9-5-2-6-10-27;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: LOYHPBHECPVVFL-UHFFFAOYSA-N
• XLogP: 19.08
• TPSA: 87.64 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1255.82
LogP ≤ 5	19.08
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 4-[4-(5-bromo-2-pyridinyl)phenyl]-N,N-diphenylaniline;N,N-diphenyl-4-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]phenyl]aniline;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 4-[4-(5-bromo-2-pyridinyl)phenyl]-N,N-diphenylaniline;N,N-diphenyl-4-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]phenyl]aniline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 159414145) is 4-[4-(5-bromo-2-pyridinyl)phenyl]-N,N-diphenylaniline;N,N-diphenyl-4-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]phenyl]aniline;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 4-[4-(5-bromo-2-pyridinyl)phenyl]-N,N-diphenylaniline;N,N-diphenyl-4-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]phenyl]aniline;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 4-[4-(5-bromo-2-pyridinyl)phenyl]-N,N-diphenylaniline;N,N-diphenyl-4-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]phenyl]aniline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is Brc1ccc(-c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)nc1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc(-c3ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3)nc2)OC1(C)C.

What is the InChIKey of 4-[4-(5-bromo-2-pyridinyl)phenyl]-N,N-diphenylaniline;N,N-diphenyl-4-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]phenyl]aniline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is LOYHPBHECPVVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33BN2O2.C29H21BrN2.C12H24B2O4/c1-34(2)35(3,4)40-36(39-34)29-21-24-33(37-25-29)28-17-15-26(16-18-28)27-19-22-32(23-20-27)38(30-11-7-5-8-12-30)31-13-9-6-10-14-31;30-25-17-20-29(31-21-25)24-13-11-22(12-14-24)23-15-18-28(19-16-23)32(26-7-3-1-4-8-26)27-9-5-2-6-10-27;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 4-[4-(5-bromo-2-pyridinyl)phenyl]-N,N-diphenylaniline;N,N-diphenyl-4-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]phenyl]aniline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

4-[4-(5-bromo-2-pyridinyl)phenyl]-N,N-diphenylaniline;N,N-diphenyl-4-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]phenyl]aniline;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 1255.82 g/mol, XLogP of 19.08, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(5-bromo-2-pyridinyl)phenyl]-N,N-diphenylaniline;N,N-diphenyl-4-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]phenyl]aniline;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 159414145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).