2-bromo-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-(5-phenyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-10-yl)-[1]benzothiolo[3,2-d]pyrimidine;5-phenyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene

C86H58BBrN6O2S2 — CID 161167693

About 2-bromo-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-(5-phenyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-10-yl)-[1]benzothiolo[3,2-d]pyrimidine;5-phenyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene

2-bromo-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-(5-phenyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-10-yl)-[1]benzothiolo[3,2-d]pyrimidine;5-phenyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene (PubChem CID 161167693) has the molecular formula C86H58BBrN6O2S2 and a molecular weight of 1362.30 g/mol. Its IUPAC name is 2-bromo-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-(5-phenyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-10-yl)-[1]benzothiolo[3,2-d]pyrimidine;5-phenyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene.

Molecular Properties

• Compound Name: 2-bromo-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-(5-phenyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-10-yl)-[1]benzothiolo[3,2-d]pyrimidine;5-phenyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
• PubChem CID: 161167693
• Molecular Formula: C86H58BBrN6O2S2
• Molecular Weight: 1362.30 g/mol
• Exact Mass: 1360.33
• IUPAC Name: 2-bromo-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-(5-phenyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-10-yl)-[1]benzothiolo[3,2-d]pyrimidine;5-phenyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
• SMILES: Brc1nc(-c2ccccc2)c2sc3ccccc3c2n1.CC1(C)OB(c2cc3c4ccccc4n4c5ccc(-c6ccccc6)cc5c(c2)c34)OC1(C)C.c1ccc(-c2ccc3c(c2)c2cc(-c4nc(-c5ccccc5)c5sc6ccccc6c5n4)cc4c5ccccc5n3c42)cc1
• InChI: InChI=1S/C40H23N3S.C30H26BNO2.C16H9BrN2S/c1-3-11-24(12-4-1)26-19-20-34-30(21-26)32-23-27(22-31-28-15-7-9-17-33(28)43(34)38(31)32)40-41-36(25-13-5-2-6-14-25)39-37(42-40)29-16-8-10-18-35(29)44-39;1-29(2)30(3,4)34-31(33-29)21-17-24-22-12-8-9-13-26(22)32-27-15-14-20(19-10-6-5-7-11-19)16-23(27)25(18-21)28(24)32;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: UQTONLUJGVQTKZ-UHFFFAOYSA-N
• XLogP: 23.07
• TPSA: 78.84 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1362.30
LogP ≤ 5	23.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-(5-phenyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-10-yl)-[1]benzothiolo[3,2-d]pyrimidine;5-phenyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene?

The IUPAC name of 2-bromo-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-(5-phenyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-10-yl)-[1]benzothiolo[3,2-d]pyrimidine;5-phenyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene (CID 161167693) is 2-bromo-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-(5-phenyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-10-yl)-[1]benzothiolo[3,2-d]pyrimidine;5-phenyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene.

What is the SMILES notation for 2-bromo-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-(5-phenyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-10-yl)-[1]benzothiolo[3,2-d]pyrimidine;5-phenyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene?

The canonical SMILES for 2-bromo-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-(5-phenyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-10-yl)-[1]benzothiolo[3,2-d]pyrimidine;5-phenyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene is Brc1nc(-c2ccccc2)c2sc3ccccc3c2n1.CC1(C)OB(c2cc3c4ccccc4n4c5ccc(-c6ccccc6)cc5c(c2)c34)OC1(C)C.c1ccc(-c2ccc3c(c2)c2cc(-c4nc(-c5ccccc5)c5sc6ccccc6c5n4)cc4c5ccccc5n3c42)cc1.

What is the InChIKey of 2-bromo-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-(5-phenyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-10-yl)-[1]benzothiolo[3,2-d]pyrimidine;5-phenyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene?

The InChIKey is UQTONLUJGVQTKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H23N3S.C30H26BNO2.C16H9BrN2S/c1-3-11-24(12-4-1)26-19-20-34-30(21-26)32-23-27(22-31-28-15-7-9-17-33(28)43(34)38(31)32)40-41-36(25-13-5-2-6-14-25)39-37(42-40)29-16-8-10-18-35(29)44-39;1-29(2)30(3,4)34-31(33-29)21-17-24-22-12-8-9-13-26(22)32-27-15-14-20(19-10-6-5-7-11-19)16-23(27)25(18-21)28(24)32;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-bromo-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-(5-phenyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-10-yl)-[1]benzothiolo[3,2-d]pyrimidine;5-phenyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene?

2-bromo-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-(5-phenyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-10-yl)-[1]benzothiolo[3,2-d]pyrimidine;5-phenyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene has a molecular weight of 1362.30 g/mol, XLogP of 23.07, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-(5-phenyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-10-yl)-[1]benzothiolo[3,2-d]pyrimidine;5-phenyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene is sourced from PubChem (CID 161167693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).