N,N-diphenyl-10-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphtho[1,2-b][1]benzothiol-8-amine

C40H34BNO2S — CID 149232661

About N,N-diphenyl-10-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphtho[1,2-b][1]benzothiol-8-amine

N,N-diphenyl-10-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphtho[1,2-b][1]benzothiol-8-amine (PubChem CID 149232661) has the molecular formula C40H34BNO2S and a molecular weight of 603.60 g/mol. Its IUPAC name is N,N-diphenyl-10-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphtho[1,2-b][1]benzothiol-8-amine.

Molecular Properties

• Compound Name: N,N-diphenyl-10-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphtho[1,2-b][1]benzothiol-8-amine
• PubChem CID: 149232661
• Molecular Formula: C40H34BNO2S
• Molecular Weight: 603.60 g/mol
• Exact Mass: 603.24
• IUPAC Name: N,N-diphenyl-10-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphtho[1,2-b][1]benzothiol-8-amine
• SMILES: CC1(C)OB(c2cccc(-c3cc(N(c4ccccc4)c4ccccc4)cc4c3sc3c5ccccc5ccc43)c2)OC1(C)C
• InChI: InChI=1S/C40H34BNO2S/c1-39(2)40(3,4)44-41(43-39)29-16-13-15-28(24-29)35-25-32(42(30-17-7-5-8-18-30)31-19-9-6-10-20-31)26-36-34-23-22-27-14-11-12-21-33(27)37(34)45-38(35)36/h5-26H,1-4H3
• InChIKey: XKPJNEUCTNLGFZ-UHFFFAOYSA-N
• XLogP: 10.64
• TPSA: 21.70 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.60
LogP ≤ 5	10.64
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,N-diphenyl-10-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphtho[1,2-b][1]benzothiol-8-amine?

The IUPAC name of N,N-diphenyl-10-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphtho[1,2-b][1]benzothiol-8-amine (CID 149232661) is N,N-diphenyl-10-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphtho[1,2-b][1]benzothiol-8-amine.

What is the SMILES notation for N,N-diphenyl-10-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphtho[1,2-b][1]benzothiol-8-amine?

The canonical SMILES for N,N-diphenyl-10-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphtho[1,2-b][1]benzothiol-8-amine is CC1(C)OB(c2cccc(-c3cc(N(c4ccccc4)c4ccccc4)cc4c3sc3c5ccccc5ccc43)c2)OC1(C)C.

What is the InChIKey of N,N-diphenyl-10-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphtho[1,2-b][1]benzothiol-8-amine?

The InChIKey is XKPJNEUCTNLGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34BNO2S/c1-39(2)40(3,4)44-41(43-39)29-16-13-15-28(24-29)35-25-32(42(30-17-7-5-8-18-30)31-19-9-6-10-20-31)26-36-34-23-22-27-14-11-12-21-33(27)37(34)45-38(35)36/h5-26H,1-4H3.

What are the key properties of N,N-diphenyl-10-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphtho[1,2-b][1]benzothiol-8-amine?

N,N-diphenyl-10-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphtho[1,2-b][1]benzothiol-8-amine has a molecular weight of 603.60 g/mol, XLogP of 10.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diphenyl-10-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphtho[1,2-b][1]benzothiol-8-amine is sourced from PubChem (CID 149232661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).