2-chloro-4,6-diphenyl-1,3,5-triazine;11-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-b]quinoline;11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[3,2-b]quinoline

C66H48BClN8O2S2 — CID 159837951

About 2-chloro-4,6-diphenyl-1,3,5-triazine;11-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-b]quinoline;11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[3,2-b]quinoline

2-chloro-4,6-diphenyl-1,3,5-triazine;11-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-b]quinoline;11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[3,2-b]quinoline (PubChem CID 159837951) has the molecular formula C66H48BClN8O2S2 and a molecular weight of 1095.56 g/mol. Its IUPAC name is 2-chloro-4,6-diphenyl-1,3,5-triazine;11-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-b]quinoline;11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[3,2-b]quinoline.

Molecular Properties

• Compound Name: 2-chloro-4,6-diphenyl-1,3,5-triazine;11-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-b]quinoline;11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[3,2-b]quinoline
• PubChem CID: 159837951
• Molecular Formula: C66H48BClN8O2S2
• Molecular Weight: 1095.56 g/mol
• Exact Mass: 1094.31
• IUPAC Name: 2-chloro-4,6-diphenyl-1,3,5-triazine;11-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-b]quinoline;11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[3,2-b]quinoline
• SMILES: CC1(C)OB(c2c3ccccc3nc3c2sc2ccccc23)OC1(C)C.Clc1nc(-c2ccccc2)nc(-c2ccccc2)n1.c1ccc(-c2nc(-c3ccccc3)nc(-c3c4ccccc4nc4c3sc3ccccc34)n2)cc1
• InChI: InChI=1S/C30H18N4S.C21H20BNO2S.C15H10ClN3/c1-3-11-19(12-4-1)28-32-29(20-13-5-2-6-14-20)34-30(33-28)25-21-15-7-9-17-23(21)31-26-22-16-8-10-18-24(22)35-27(25)26;1-20(2)21(3,4)25-22(24-20)17-13-9-5-7-11-15(13)23-18-14-10-6-8-12-16(14)26-19(17)18;16-15-18-13(11-7-3-1-4-8-11)17-14(19-15)12-9-5-2-6-10-12/h1-18H;5-12H,1-4H3;1-10H
• InChIKey: NOIAGRJLRUEQMY-UHFFFAOYSA-N
• XLogP: 16.55
• TPSA: 121.58 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1095.56
LogP ≤ 5	16.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4,6-diphenyl-1,3,5-triazine;11-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-b]quinoline;11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[3,2-b]quinoline?

The IUPAC name of 2-chloro-4,6-diphenyl-1,3,5-triazine;11-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-b]quinoline;11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[3,2-b]quinoline (CID 159837951) is 2-chloro-4,6-diphenyl-1,3,5-triazine;11-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-b]quinoline;11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[3,2-b]quinoline.

What is the SMILES notation for 2-chloro-4,6-diphenyl-1,3,5-triazine;11-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-b]quinoline;11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[3,2-b]quinoline?

The canonical SMILES for 2-chloro-4,6-diphenyl-1,3,5-triazine;11-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-b]quinoline;11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[3,2-b]quinoline is CC1(C)OB(c2c3ccccc3nc3c2sc2ccccc23)OC1(C)C.Clc1nc(-c2ccccc2)nc(-c2ccccc2)n1.c1ccc(-c2nc(-c3ccccc3)nc(-c3c4ccccc4nc4c3sc3ccccc34)n2)cc1.

What is the InChIKey of 2-chloro-4,6-diphenyl-1,3,5-triazine;11-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-b]quinoline;11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[3,2-b]quinoline?

The InChIKey is NOIAGRJLRUEQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18N4S.C21H20BNO2S.C15H10ClN3/c1-3-11-19(12-4-1)28-32-29(20-13-5-2-6-14-20)34-30(33-28)25-21-15-7-9-17-23(21)31-26-22-16-8-10-18-24(22)35-27(25)26;1-20(2)21(3,4)25-22(24-20)17-13-9-5-7-11-15(13)23-18-14-10-6-8-12-16(14)26-19(17)18;16-15-18-13(11-7-3-1-4-8-11)17-14(19-15)12-9-5-2-6-10-12/h1-18H;5-12H,1-4H3;1-10H.

What are the key properties of 2-chloro-4,6-diphenyl-1,3,5-triazine;11-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-b]quinoline;11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[3,2-b]quinoline?

2-chloro-4,6-diphenyl-1,3,5-triazine;11-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-b]quinoline;11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[3,2-b]quinoline has a molecular weight of 1095.56 g/mol, XLogP of 16.55, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4,6-diphenyl-1,3,5-triazine;11-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-b]quinoline;11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[3,2-b]quinoline is sourced from PubChem (CID 159837951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).