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

C48H40BNO2S — CID 153498000

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

N-(3-phenylphenyl)-N-(4-phenylphenyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-2-amine (PubChem CID 153498000) has the molecular formula C48H40BNO2S and a molecular weight of 705.73 g/mol. Its IUPAC name is N-(3-phenylphenyl)-N-(4-phenylphenyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-2-amine.

Molecular Properties

• Compound Name: N-(3-phenylphenyl)-N-(4-phenylphenyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-2-amine
• PubChem CID: 153498000
• Molecular Formula: C48H40BNO2S
• Molecular Weight: 705.73 g/mol
• Exact Mass: 705.29
• IUPAC Name: N-(3-phenylphenyl)-N-(4-phenylphenyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-2-amine
• SMILES: CC1(C)OB(c2ccc(-c3cc(N(c4ccc(-c5ccccc5)cc4)c4cccc(-c5ccccc5)c4)cc4c3sc3ccccc34)cc2)OC1(C)C
• InChI: InChI=1S/C48H40BNO2S/c1-47(2)48(3,4)52-49(51-47)38-26-22-36(23-27-38)43-31-41(32-44-42-20-11-12-21-45(42)53-46(43)44)50(39-28-24-35(25-29-39)33-14-7-5-8-15-33)40-19-13-18-37(30-40)34-16-9-6-10-17-34/h5-32H,1-4H3
• InChIKey: FZFKUKQSUNMVSK-UHFFFAOYSA-N
• XLogP: 12.82
• TPSA: 21.70 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.73
LogP ≤ 5	12.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(3-phenylphenyl)-N-(4-phenylphenyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-2-amine (CID 153498000) is N-(3-phenylphenyl)-N-(4-phenylphenyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-2-amine.

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

The canonical SMILES for N-(3-phenylphenyl)-N-(4-phenylphenyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-2-amine is CC1(C)OB(c2ccc(-c3cc(N(c4ccc(-c5ccccc5)cc4)c4cccc(-c5ccccc5)c4)cc4c3sc3ccccc34)cc2)OC1(C)C.

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

The InChIKey is FZFKUKQSUNMVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H40BNO2S/c1-47(2)48(3,4)52-49(51-47)38-26-22-36(23-27-38)43-31-41(32-44-42-20-11-12-21-45(42)53-46(43)44)50(39-28-24-35(25-29-39)33-14-7-5-8-15-33)40-19-13-18-37(30-40)34-16-9-6-10-17-34/h5-32H,1-4H3.

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

N-(3-phenylphenyl)-N-(4-phenylphenyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-2-amine has a molecular weight of 705.73 g/mol, XLogP of 12.82, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-phenylphenyl)-N-(4-phenylphenyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-2-amine is sourced from PubChem (CID 153498000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).