4-[4-(4-aminophenyl)phenyl]aniline;1,4-dibromobenzene;sulfane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

C36H40BBr2N3O2S — CID 161154538

About 4-[4-(4-aminophenyl)phenyl]aniline;1,4-dibromobenzene;sulfane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

4-[4-(4-aminophenyl)phenyl]aniline;1,4-dibromobenzene;sulfane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 161154538) has the molecular formula C36H40BBr2N3O2S and a molecular weight of 749.42 g/mol. Its IUPAC name is 4-[4-(4-aminophenyl)phenyl]aniline;1,4-dibromobenzene;sulfane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

Molecular Properties

• Compound Name: 4-[4-(4-aminophenyl)phenyl]aniline;1,4-dibromobenzene;sulfane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• PubChem CID: 161154538
• Molecular Formula: C36H40BBr2N3O2S
• Molecular Weight: 749.42 g/mol
• Exact Mass: 747.13
• IUPAC Name: 4-[4-(4-aminophenyl)phenyl]aniline;1,4-dibromobenzene;sulfane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• SMILES: Brc1ccc(Br)cc1.CC1(C)OB(c2ccc(N)cc2)OC1(C)C.Nc1ccc(-c2ccc(-c3ccc(N)cc3)cc2)cc1.S
• InChI: InChI=1S/C18H16N2.C12H18BNO2.C6H4Br2.H2S/c19-17-9-5-15(6-10-17)13-1-2-14(4-3-13)16-7-11-18(20)12-8-16;1-11(2)12(3,4)16-13(15-11)9-5-7-10(14)8-6-9;7-5-1-2-6(8)4-3-5;/h1-12H,19-20H2;5-8H,14H2,1-4H3;1-4H;1H2
• InChIKey: UPCUEOOCNCQGKU-UHFFFAOYSA-N
• XLogP: 9.08
• TPSA: 96.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.42
LogP ≤ 5	9.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-aminophenyl)phenyl]aniline;1,4-dibromobenzene;sulfane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

The IUPAC name of 4-[4-(4-aminophenyl)phenyl]aniline;1,4-dibromobenzene;sulfane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (CID 161154538) is 4-[4-(4-aminophenyl)phenyl]aniline;1,4-dibromobenzene;sulfane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

What is the SMILES notation for 4-[4-(4-aminophenyl)phenyl]aniline;1,4-dibromobenzene;sulfane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

The canonical SMILES for 4-[4-(4-aminophenyl)phenyl]aniline;1,4-dibromobenzene;sulfane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is Brc1ccc(Br)cc1.CC1(C)OB(c2ccc(N)cc2)OC1(C)C.Nc1ccc(-c2ccc(-c3ccc(N)cc3)cc2)cc1.S.

What is the InChIKey of 4-[4-(4-aminophenyl)phenyl]aniline;1,4-dibromobenzene;sulfane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

The InChIKey is UPCUEOOCNCQGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2.C12H18BNO2.C6H4Br2.H2S/c19-17-9-5-15(6-10-17)13-1-2-14(4-3-13)16-7-11-18(20)12-8-16;1-11(2)12(3,4)16-13(15-11)9-5-7-10(14)8-6-9;7-5-1-2-6(8)4-3-5;/h1-12H,19-20H2;5-8H,14H2,1-4H3;1-4H;1H2.

What are the key properties of 4-[4-(4-aminophenyl)phenyl]aniline;1,4-dibromobenzene;sulfane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

4-[4-(4-aminophenyl)phenyl]aniline;1,4-dibromobenzene;sulfane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline has a molecular weight of 749.42 g/mol, XLogP of 9.08, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(4-aminophenyl)phenyl]aniline;1,4-dibromobenzene;sulfane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is sourced from PubChem (CID 161154538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).