N-dibenzothiophen-2-yl-N-phenyl-4-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-2-yl]dibenzothiophen-2-amine

C48H36BNO2S3 — CID 153498024

About N-dibenzothiophen-2-yl-N-phenyl-4-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-2-yl]dibenzothiophen-2-amine

N-dibenzothiophen-2-yl-N-phenyl-4-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-2-yl]dibenzothiophen-2-amine (PubChem CID 153498024) has the molecular formula C48H36BNO2S3 and a molecular weight of 765.83 g/mol. Its IUPAC name is N-dibenzothiophen-2-yl-N-phenyl-4-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-2-yl]dibenzothiophen-2-amine.

Molecular Properties

• Compound Name: N-dibenzothiophen-2-yl-N-phenyl-4-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-2-yl]dibenzothiophen-2-amine
• PubChem CID: 153498024
• Molecular Formula: C48H36BNO2S3
• Molecular Weight: 765.83 g/mol
• Exact Mass: 765.20
• IUPAC Name: N-dibenzothiophen-2-yl-N-phenyl-4-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-2-yl]dibenzothiophen-2-amine
• SMILES: CC1(C)OB(c2ccc3sc4ccc(-c5cc(N(c6ccccc6)c6ccc7sc8ccccc8c7c6)cc6c5sc5ccccc56)cc4c3c2)OC1(C)C
• InChI: InChI=1S/C48H36BNO2S3/c1-47(2)48(3,4)52-49(51-47)30-19-22-44-38(25-30)37-24-29(18-21-43(37)54-44)36-27-33(28-40-35-15-9-11-17-42(35)55-46(36)40)50(31-12-6-5-7-13-31)32-20-23-45-39(26-32)34-14-8-10-16-41(34)53-45/h5-28H,1-4H3
• InChIKey: TXVMCTJVWVDMQD-UHFFFAOYSA-N
• XLogP: 14.23
• TPSA: 21.70 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.83
LogP ≤ 5	14.23
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 N-dibenzothiophen-2-yl-N-phenyl-4-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-2-yl]dibenzothiophen-2-amine?

The IUPAC name of N-dibenzothiophen-2-yl-N-phenyl-4-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-2-yl]dibenzothiophen-2-amine (CID 153498024) is N-dibenzothiophen-2-yl-N-phenyl-4-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-2-yl]dibenzothiophen-2-amine.

What is the SMILES notation for N-dibenzothiophen-2-yl-N-phenyl-4-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-2-yl]dibenzothiophen-2-amine?

The canonical SMILES for N-dibenzothiophen-2-yl-N-phenyl-4-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-2-yl]dibenzothiophen-2-amine is CC1(C)OB(c2ccc3sc4ccc(-c5cc(N(c6ccccc6)c6ccc7sc8ccccc8c7c6)cc6c5sc5ccccc56)cc4c3c2)OC1(C)C.

What is the InChIKey of N-dibenzothiophen-2-yl-N-phenyl-4-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-2-yl]dibenzothiophen-2-amine?

The InChIKey is TXVMCTJVWVDMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H36BNO2S3/c1-47(2)48(3,4)52-49(51-47)30-19-22-44-38(25-30)37-24-29(18-21-43(37)54-44)36-27-33(28-40-35-15-9-11-17-42(35)55-46(36)40)50(31-12-6-5-7-13-31)32-20-23-45-39(26-32)34-14-8-10-16-41(34)53-45/h5-28H,1-4H3.

What are the key properties of N-dibenzothiophen-2-yl-N-phenyl-4-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-2-yl]dibenzothiophen-2-amine?

N-dibenzothiophen-2-yl-N-phenyl-4-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-2-yl]dibenzothiophen-2-amine has a molecular weight of 765.83 g/mol, XLogP of 14.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-dibenzothiophen-2-yl-N-phenyl-4-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-2-yl]dibenzothiophen-2-amine is sourced from PubChem (CID 153498024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).