1-N,3-N-di(dibenzothiophen-2-yl)-1-N,3-N-diphenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-diamine

C48H39BN2O2S2 — CID 142710260

About 1-N,3-N-di(dibenzothiophen-2-yl)-1-N,3-N-diphenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-diamine

1-N,3-N-di(dibenzothiophen-2-yl)-1-N,3-N-diphenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-diamine (PubChem CID 142710260) has the molecular formula C48H39BN2O2S2 and a molecular weight of 750.80 g/mol. Its IUPAC name is 1-N,3-N-di(dibenzothiophen-2-yl)-1-N,3-N-diphenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-diamine.

Molecular Properties

• Compound Name: 1-N,3-N-di(dibenzothiophen-2-yl)-1-N,3-N-diphenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-diamine
• PubChem CID: 142710260
• Molecular Formula: C48H39BN2O2S2
• Molecular Weight: 750.80 g/mol
• Exact Mass: 750.25
• IUPAC Name: 1-N,3-N-di(dibenzothiophen-2-yl)-1-N,3-N-diphenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-diamine
• SMILES: CC1(C)OB(c2cc(N(c3ccccc3)c3ccc4sc5ccccc5c4c3)cc(N(c3ccccc3)c3ccc4sc5ccccc5c4c3)c2)OC1(C)C
• InChI: InChI=1S/C48H39BN2O2S2/c1-47(2)48(3,4)53-49(52-47)32-27-37(50(33-15-7-5-8-16-33)35-23-25-45-41(30-35)39-19-11-13-21-43(39)54-45)29-38(28-32)51(34-17-9-6-10-18-34)36-24-26-46-42(31-36)40-20-12-14-22-44(40)55-46/h5-31H,1-4H3
• InChIKey: YIQFWTYNILOWJS-UHFFFAOYSA-N
• XLogP: 13.66
• TPSA: 24.94 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.80
LogP ≤ 5	13.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-di(dibenzothiophen-2-yl)-1-N,3-N-diphenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-diamine?

The IUPAC name of 1-N,3-N-di(dibenzothiophen-2-yl)-1-N,3-N-diphenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-diamine (CID 142710260) is 1-N,3-N-di(dibenzothiophen-2-yl)-1-N,3-N-diphenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-diamine.

What is the SMILES notation for 1-N,3-N-di(dibenzothiophen-2-yl)-1-N,3-N-diphenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-diamine?

The canonical SMILES for 1-N,3-N-di(dibenzothiophen-2-yl)-1-N,3-N-diphenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-diamine is CC1(C)OB(c2cc(N(c3ccccc3)c3ccc4sc5ccccc5c4c3)cc(N(c3ccccc3)c3ccc4sc5ccccc5c4c3)c2)OC1(C)C.

What is the InChIKey of 1-N,3-N-di(dibenzothiophen-2-yl)-1-N,3-N-diphenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-diamine?

The InChIKey is YIQFWTYNILOWJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H39BN2O2S2/c1-47(2)48(3,4)53-49(52-47)32-27-37(50(33-15-7-5-8-16-33)35-23-25-45-41(30-35)39-19-11-13-21-43(39)54-45)29-38(28-32)51(34-17-9-6-10-18-34)36-24-26-46-42(31-36)40-20-12-14-22-44(40)55-46/h5-31H,1-4H3.

What are the key properties of 1-N,3-N-di(dibenzothiophen-2-yl)-1-N,3-N-diphenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-diamine?

1-N,3-N-di(dibenzothiophen-2-yl)-1-N,3-N-diphenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-diamine has a molecular weight of 750.80 g/mol, XLogP of 13.66, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,3-N-di(dibenzothiophen-2-yl)-1-N,3-N-diphenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-diamine is sourced from PubChem (CID 142710260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).