2-chloro-4-(2-phenylphenyl)-6-[2-[6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-2-yl]dibenzothiophen-4-yl]-1,3,5-triazine

C51H37BClN3O2S2 — CID 174024344

About 2-chloro-4-(2-phenylphenyl)-6-[2-[6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-2-yl]dibenzothiophen-4-yl]-1,3,5-triazine

2-chloro-4-(2-phenylphenyl)-6-[2-[6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-2-yl]dibenzothiophen-4-yl]-1,3,5-triazine (PubChem CID 174024344) has the molecular formula C51H37BClN3O2S2 and a molecular weight of 834.28 g/mol. Its IUPAC name is 2-chloro-4-(2-phenylphenyl)-6-[2-[6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-2-yl]dibenzothiophen-4-yl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-chloro-4-(2-phenylphenyl)-6-[2-[6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-2-yl]dibenzothiophen-4-yl]-1,3,5-triazine
• PubChem CID: 174024344
• Molecular Formula: C51H37BClN3O2S2
• Molecular Weight: 834.28 g/mol
• Exact Mass: 833.21
• IUPAC Name: 2-chloro-4-(2-phenylphenyl)-6-[2-[6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-2-yl]dibenzothiophen-4-yl]-1,3,5-triazine
• SMILES: CC1(C)OB(c2cccc(-c3cccc4c3sc3ccc(-c5cc(-c6nc(Cl)nc(-c7ccccc7-c7ccccc7)n6)c6sc7ccccc7c6c5)cc34)c2)OC1(C)C
• InChI: InChI=1S/C51H37BClN3O2S2/c1-50(2)51(3,4)58-52(57-50)34-17-12-16-32(26-34)36-21-13-22-38-40-27-31(24-25-44(40)60-45(36)38)33-28-41-37-19-10-11-23-43(37)59-46(41)42(29-33)48-54-47(55-49(53)56-48)39-20-9-8-18-35(39)30-14-6-5-7-15-30/h5-29H,1-4H3
• InChIKey: KDHFWVVCKPVJAW-UHFFFAOYSA-N
• XLogP: 13.90
• TPSA: 57.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.28
LogP ≤ 5	13.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(2-phenylphenyl)-6-[2-[6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-2-yl]dibenzothiophen-4-yl]-1,3,5-triazine?

The IUPAC name of 2-chloro-4-(2-phenylphenyl)-6-[2-[6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-2-yl]dibenzothiophen-4-yl]-1,3,5-triazine (CID 174024344) is 2-chloro-4-(2-phenylphenyl)-6-[2-[6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-2-yl]dibenzothiophen-4-yl]-1,3,5-triazine.

What is the SMILES notation for 2-chloro-4-(2-phenylphenyl)-6-[2-[6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-2-yl]dibenzothiophen-4-yl]-1,3,5-triazine?

The canonical SMILES for 2-chloro-4-(2-phenylphenyl)-6-[2-[6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-2-yl]dibenzothiophen-4-yl]-1,3,5-triazine is CC1(C)OB(c2cccc(-c3cccc4c3sc3ccc(-c5cc(-c6nc(Cl)nc(-c7ccccc7-c7ccccc7)n6)c6sc7ccccc7c6c5)cc34)c2)OC1(C)C.

What is the InChIKey of 2-chloro-4-(2-phenylphenyl)-6-[2-[6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-2-yl]dibenzothiophen-4-yl]-1,3,5-triazine?

The InChIKey is KDHFWVVCKPVJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H37BClN3O2S2/c1-50(2)51(3,4)58-52(57-50)34-17-12-16-32(26-34)36-21-13-22-38-40-27-31(24-25-44(40)60-45(36)38)33-28-41-37-19-10-11-23-43(37)59-46(41)42(29-33)48-54-47(55-49(53)56-48)39-20-9-8-18-35(39)30-14-6-5-7-15-30/h5-29H,1-4H3.

What are the key properties of 2-chloro-4-(2-phenylphenyl)-6-[2-[6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-2-yl]dibenzothiophen-4-yl]-1,3,5-triazine?

2-chloro-4-(2-phenylphenyl)-6-[2-[6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-2-yl]dibenzothiophen-4-yl]-1,3,5-triazine has a molecular weight of 834.28 g/mol, XLogP of 13.90, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-(2-phenylphenyl)-6-[2-[6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-2-yl]dibenzothiophen-4-yl]-1,3,5-triazine is sourced from PubChem (CID 174024344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).