[3-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)pyrimidin-4-yl]phenyl]-triphenylsilane;5-(4,6-diphenylpyrimidin-2-yl)-[1]benzofuro[3,2-c]carbazole;5-(4,6-diphenylpyrimidin-2-yl)-[1]benzothiolo[3,2-c]carbazole;12-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[2,3-a]carbazole

C147H93N13OS3Si — CID 162164667

About [3-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)pyrimidin-4-yl]phenyl]-triphenylsilane;5-(4,6-diphenylpyrimidin-2-yl)-[1]benzofuro[3,2-c]carbazole;5-(4,6-diphenylpyrimidin-2-yl)-[1]benzothiolo[3,2-c]carbazole;12-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[2,3-a]carbazole

[3-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)pyrimidin-4-yl]phenyl]-triphenylsilane;5-(4,6-diphenylpyrimidin-2-yl)-[1]benzofuro[3,2-c]carbazole;5-(4,6-diphenylpyrimidin-2-yl)-[1]benzothiolo[3,2-c]carbazole;12-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[2,3-a]carbazole (PubChem CID 162164667) has the molecular formula C147H93N13OS3Si and a molecular weight of 2181.74 g/mol. Its IUPAC name is [3-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)pyrimidin-4-yl]phenyl]-triphenylsilane;5-(4,6-diphenylpyrimidin-2-yl)-[1]benzofuro[3,2-c]carbazole;5-(4,6-diphenylpyrimidin-2-yl)-[1]benzothiolo[3,2-c]carbazole;12-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[2,3-a]carbazole.

Molecular Properties

• Compound Name: [3-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)pyrimidin-4-yl]phenyl]-triphenylsilane;5-(4,6-diphenylpyrimidin-2-yl)-[1]benzofuro[3,2-c]carbazole;5-(4,6-diphenylpyrimidin-2-yl)-[1]benzothiolo[3,2-c]carbazole;12-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[2,3-a]carbazole
• PubChem CID: 162164667
• Molecular Formula: C147H93N13OS3Si
• Molecular Weight: 2181.74 g/mol
• Exact Mass: 2179.66
• IUPAC Name: [3-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)pyrimidin-4-yl]phenyl]-triphenylsilane;5-(4,6-diphenylpyrimidin-2-yl)-[1]benzofuro[3,2-c]carbazole;5-(4,6-diphenylpyrimidin-2-yl)-[1]benzothiolo[3,2-c]carbazole;12-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[2,3-a]carbazole
• SMILES: c1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccccc4c4c5oc6ccccc6c5ccc43)n2)cc1.c1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccccc4c4c5sc6ccccc6c5ccc43)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4ccc5c6ccccc6sc5c43)n2)cc1.c1ccc([Si](c2ccccc2)(c2ccccc2)c2cccc(-c3ccnc(-n4c5ccccc5c5c6sc7ccccc7c6ccc54)n3)c2)cc1
• InChI: InChI=1S/C46H31N3SSi.C34H21N3O.C34H21N3S.C33H20N4S/c1-4-16-33(17-5-1)51(34-18-6-2-7-19-34,35-20-8-3-9-21-35)36-22-14-15-32(31-36)40-29-30-47-46(48-40)49-41-25-12-10-24-39(41)44-42(49)28-27-38-37-23-11-13-26-43(37)50-45(38)44;2*1-3-11-22(12-4-1)27-21-28(23-13-5-2-6-14-23)36-34(35-27)37-29-17-9-7-16-26(29)32-30(37)20-19-25-24-15-8-10-18-31(24)38-33(25)32;1-3-11-21(12-4-1)31-34-32(22-13-5-2-6-14-22)36-33(35-31)37-27-17-9-7-15-23(27)25-19-20-26-24-16-8-10-18-28(24)38-30(26)29(25)37/h1-31H;2*1-21H;1-20H
• InChIKey: ZMYQMCCTTRAXOX-UHFFFAOYSA-N
• XLogP: 35.74
• TPSA: 148.87 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2181.74
LogP ≤ 5	35.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)pyrimidin-4-yl]phenyl]-triphenylsilane;5-(4,6-diphenylpyrimidin-2-yl)-[1]benzofuro[3,2-c]carbazole;5-(4,6-diphenylpyrimidin-2-yl)-[1]benzothiolo[3,2-c]carbazole;12-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[2,3-a]carbazole?

The IUPAC name of [3-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)pyrimidin-4-yl]phenyl]-triphenylsilane;5-(4,6-diphenylpyrimidin-2-yl)-[1]benzofuro[3,2-c]carbazole;5-(4,6-diphenylpyrimidin-2-yl)-[1]benzothiolo[3,2-c]carbazole;12-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[2,3-a]carbazole (CID 162164667) is [3-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)pyrimidin-4-yl]phenyl]-triphenylsilane;5-(4,6-diphenylpyrimidin-2-yl)-[1]benzofuro[3,2-c]carbazole;5-(4,6-diphenylpyrimidin-2-yl)-[1]benzothiolo[3,2-c]carbazole;12-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[2,3-a]carbazole.

What is the SMILES notation for [3-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)pyrimidin-4-yl]phenyl]-triphenylsilane;5-(4,6-diphenylpyrimidin-2-yl)-[1]benzofuro[3,2-c]carbazole;5-(4,6-diphenylpyrimidin-2-yl)-[1]benzothiolo[3,2-c]carbazole;12-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[2,3-a]carbazole?

The canonical SMILES for [3-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)pyrimidin-4-yl]phenyl]-triphenylsilane;5-(4,6-diphenylpyrimidin-2-yl)-[1]benzofuro[3,2-c]carbazole;5-(4,6-diphenylpyrimidin-2-yl)-[1]benzothiolo[3,2-c]carbazole;12-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[2,3-a]carbazole is c1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccccc4c4c5oc6ccccc6c5ccc43)n2)cc1.c1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccccc4c4c5sc6ccccc6c5ccc43)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4ccc5c6ccccc6sc5c43)n2)cc1.c1ccc([Si](c2ccccc2)(c2ccccc2)c2cccc(-c3ccnc(-n4c5ccccc5c5c6sc7ccccc7c6ccc54)n3)c2)cc1.

What is the InChIKey of [3-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)pyrimidin-4-yl]phenyl]-triphenylsilane;5-(4,6-diphenylpyrimidin-2-yl)-[1]benzofuro[3,2-c]carbazole;5-(4,6-diphenylpyrimidin-2-yl)-[1]benzothiolo[3,2-c]carbazole;12-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[2,3-a]carbazole?

The InChIKey is ZMYQMCCTTRAXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H31N3SSi.C34H21N3O.C34H21N3S.C33H20N4S/c1-4-16-33(17-5-1)51(34-18-6-2-7-19-34,35-20-8-3-9-21-35)36-22-14-15-32(31-36)40-29-30-47-46(48-40)49-41-25-12-10-24-39(41)44-42(49)28-27-38-37-23-11-13-26-43(37)50-45(38)44;2*1-3-11-22(12-4-1)27-21-28(23-13-5-2-6-14-23)36-34(35-27)37-29-17-9-7-16-26(29)32-30(37)20-19-25-24-15-8-10-18-31(24)38-33(25)32;1-3-11-21(12-4-1)31-34-32(22-13-5-2-6-14-22)36-33(35-31)37-27-17-9-7-15-23(27)25-19-20-26-24-16-8-10-18-28(24)38-30(26)29(25)37/h1-31H;2*1-21H;1-20H.

What are the key properties of [3-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)pyrimidin-4-yl]phenyl]-triphenylsilane;5-(4,6-diphenylpyrimidin-2-yl)-[1]benzofuro[3,2-c]carbazole;5-(4,6-diphenylpyrimidin-2-yl)-[1]benzothiolo[3,2-c]carbazole;12-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[2,3-a]carbazole?

[3-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)pyrimidin-4-yl]phenyl]-triphenylsilane;5-(4,6-diphenylpyrimidin-2-yl)-[1]benzofuro[3,2-c]carbazole;5-(4,6-diphenylpyrimidin-2-yl)-[1]benzothiolo[3,2-c]carbazole;12-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[2,3-a]carbazole has a molecular weight of 2181.74 g/mol, XLogP of 35.74, 15 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)pyrimidin-4-yl]phenyl]-triphenylsilane;5-(4,6-diphenylpyrimidin-2-yl)-[1]benzofuro[3,2-c]carbazole;5-(4,6-diphenylpyrimidin-2-yl)-[1]benzothiolo[3,2-c]carbazole;12-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 162164667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).