9-methyl-N,N-diphenyl-4-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-2-yl]dibenzofuran-2-amine

C43H36BNO3S — CID 153497995

About 9-methyl-N,N-diphenyl-4-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-2-yl]dibenzofuran-2-amine

9-methyl-N,N-diphenyl-4-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-2-yl]dibenzofuran-2-amine (PubChem CID 153497995) has the molecular formula C43H36BNO3S and a molecular weight of 657.64 g/mol. Its IUPAC name is 9-methyl-N,N-diphenyl-4-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-2-yl]dibenzofuran-2-amine.

Molecular Properties

• Compound Name: 9-methyl-N,N-diphenyl-4-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-2-yl]dibenzofuran-2-amine
• PubChem CID: 153497995
• Molecular Formula: C43H36BNO3S
• Molecular Weight: 657.64 g/mol
• Exact Mass: 657.25
• IUPAC Name: 9-methyl-N,N-diphenyl-4-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-2-yl]dibenzofuran-2-amine
• SMILES: Cc1cccc2oc3c(-c4ccc5sc6ccc(B7OC(C)(C)C(C)(C)O7)cc6c5c4)cc(N(c4ccccc4)c4ccccc4)cc3c12
• InChI: InChI=1S/C43H36BNO3S/c1-27-13-12-18-37-40(27)36-26-32(45(30-14-8-6-9-15-30)31-16-10-7-11-17-31)25-33(41(36)46-37)28-19-21-38-34(23-28)35-24-29(20-22-39(35)49-38)44-47-42(2,3)43(4,5)48-44/h6-26H,1-5H3
• InChIKey: YFPXYRIGHLCXFR-UHFFFAOYSA-N
• XLogP: 11.70
• TPSA: 34.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.64
LogP ≤ 5	11.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-methyl-N,N-diphenyl-4-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-2-yl]dibenzofuran-2-amine?

The IUPAC name of 9-methyl-N,N-diphenyl-4-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-2-yl]dibenzofuran-2-amine (CID 153497995) is 9-methyl-N,N-diphenyl-4-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-2-yl]dibenzofuran-2-amine.

What is the SMILES notation for 9-methyl-N,N-diphenyl-4-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-2-yl]dibenzofuran-2-amine?

The canonical SMILES for 9-methyl-N,N-diphenyl-4-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-2-yl]dibenzofuran-2-amine is Cc1cccc2oc3c(-c4ccc5sc6ccc(B7OC(C)(C)C(C)(C)O7)cc6c5c4)cc(N(c4ccccc4)c4ccccc4)cc3c12.

What is the InChIKey of 9-methyl-N,N-diphenyl-4-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-2-yl]dibenzofuran-2-amine?

The InChIKey is YFPXYRIGHLCXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H36BNO3S/c1-27-13-12-18-37-40(27)36-26-32(45(30-14-8-6-9-15-30)31-16-10-7-11-17-31)25-33(41(36)46-37)28-19-21-38-34(23-28)35-24-29(20-22-39(35)49-38)44-47-42(2,3)43(4,5)48-44/h6-26H,1-5H3.

What are the key properties of 9-methyl-N,N-diphenyl-4-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-2-yl]dibenzofuran-2-amine?

9-methyl-N,N-diphenyl-4-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-2-yl]dibenzofuran-2-amine has a molecular weight of 657.64 g/mol, XLogP of 11.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-methyl-N,N-diphenyl-4-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-2-yl]dibenzofuran-2-amine is sourced from PubChem (CID 153497995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).