4-(15,15-diphenyl-3,12-diaza-15-silahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine

C49H30N4SSi — CID 140697877

About 4-(15,15-diphenyl-3,12-diaza-15-silahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine

4-(15,15-diphenyl-3,12-diaza-15-silahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 140697877) has the molecular formula C49H30N4SSi and a molecular weight of 734.96 g/mol. Its IUPAC name is 4-(15,15-diphenyl-3,12-diaza-15-silahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 4-(15,15-diphenyl-3,12-diaza-15-silahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
• PubChem CID: 140697877
• Molecular Formula: C49H30N4SSi
• Molecular Weight: 734.96 g/mol
• Exact Mass: 734.20
• IUPAC Name: 4-(15,15-diphenyl-3,12-diaza-15-silahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
• SMILES: c1ccc(-c2nc(-n3c4ccccc4c4cnc5c6c(ccc5c43)-c3ccccc3[Si]6(c3ccccc3)c3ccccc3)c3sc4ccccc4c3n2)cc1
• InChI: InChI=1S/C49H30N4SSi/c1-4-16-31(17-5-1)48-51-43-37-24-11-14-26-41(37)54-46(43)49(52-48)53-40-25-13-10-22-34(40)39-30-50-44-38(45(39)53)29-28-36-35-23-12-15-27-42(35)55(47(36)44,32-18-6-2-7-19-32)33-20-8-3-9-21-33/h1-30H
• InChIKey: XNNXCRKSIOEXLD-UHFFFAOYSA-N
• XLogP: 9.51
• TPSA: 43.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.96
LogP ≤ 5	9.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(15,15-diphenyl-3,12-diaza-15-silahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine?

The IUPAC name of 4-(15,15-diphenyl-3,12-diaza-15-silahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine (CID 140697877) is 4-(15,15-diphenyl-3,12-diaza-15-silahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine.

What is the SMILES notation for 4-(15,15-diphenyl-3,12-diaza-15-silahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine?

The canonical SMILES for 4-(15,15-diphenyl-3,12-diaza-15-silahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2nc(-n3c4ccccc4c4cnc5c6c(ccc5c43)-c3ccccc3[Si]6(c3ccccc3)c3ccccc3)c3sc4ccccc4c3n2)cc1.

What is the InChIKey of 4-(15,15-diphenyl-3,12-diaza-15-silahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine?

The InChIKey is XNNXCRKSIOEXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H30N4SSi/c1-4-16-31(17-5-1)48-51-43-37-24-11-14-26-41(37)54-46(43)49(52-48)53-40-25-13-10-22-34(40)39-30-50-44-38(45(39)53)29-28-36-35-23-12-15-27-42(35)55(47(36)44,32-18-6-2-7-19-32)33-20-8-3-9-21-33/h1-30H.

What are the key properties of 4-(15,15-diphenyl-3,12-diaza-15-silahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine?

4-(15,15-diphenyl-3,12-diaza-15-silahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 734.96 g/mol, XLogP of 9.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(15,15-diphenyl-3,12-diaza-15-silahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 140697877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).