2-chloro-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine

C80H58BClN10O2S2 — CID 161003612

About 2-chloro-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine

2-chloro-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 161003612) has the molecular formula C80H58BClN10O2S2 and a molecular weight of 1301.81 g/mol. Its IUPAC name is 2-chloro-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 2-chloro-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
• PubChem CID: 161003612
• Molecular Formula: C80H58BClN10O2S2
• Molecular Weight: 1301.81 g/mol
• Exact Mass: 1300.40
• IUPAC Name: 2-chloro-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
• SMILES: CC1(C)OB(c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2)OC1(C)C.Clc1nc(-c2ccccc2)c2sc3ccccc3c2n1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4nc(-c5ccccc5)c5sc6ccccc6c5n4)cc3)n2)cc1
• InChI: InChI=1S/C37H23N5S.C27H26BN3O2.C16H9ClN2S/c1-4-12-24(13-5-1)31-33-32(29-18-10-11-19-30(29)43-33)39-34(38-31)27-20-22-28(23-21-27)37-41-35(25-14-6-2-7-15-25)40-36(42-37)26-16-8-3-9-17-26;1-26(2)27(3,4)33-28(32-26)22-17-15-21(16-18-22)25-30-23(19-11-7-5-8-12-19)29-24(31-25)20-13-9-6-10-14-20;17-16-18-13(10-6-2-1-3-7-10)15-14(19-16)11-8-4-5-9-12(11)20-15/h1-23H;5-18H,1-4H3;1-9H
• InChIKey: TWFDHFAKSVIZTO-UHFFFAOYSA-N
• XLogP: 19.70
• TPSA: 147.36 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1301.81
LogP ≤ 5	19.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-chloro-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine (CID 161003612) is 2-chloro-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine.

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

The canonical SMILES for 2-chloro-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine is CC1(C)OB(c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2)OC1(C)C.Clc1nc(-c2ccccc2)c2sc3ccccc3c2n1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4nc(-c5ccccc5)c5sc6ccccc6c5n4)cc3)n2)cc1.

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

The InChIKey is TWFDHFAKSVIZTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H23N5S.C27H26BN3O2.C16H9ClN2S/c1-4-12-24(13-5-1)31-33-32(29-18-10-11-19-30(29)43-33)39-34(38-31)27-20-22-28(23-21-27)37-41-35(25-14-6-2-7-15-25)40-36(42-37)26-16-8-3-9-17-26;1-26(2)27(3,4)33-28(32-26)22-17-15-21(16-18-22)25-30-23(19-11-7-5-8-12-19)29-24(31-25)20-13-9-6-10-14-20;17-16-18-13(10-6-2-1-3-7-10)15-14(19-16)11-8-4-5-9-12(11)20-15/h1-23H;5-18H,1-4H3;1-9H.

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

2-chloro-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 1301.81 g/mol, XLogP of 19.70, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 161003612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).