3-dibenzothiophen-4-yl-10-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8(13),9,11-hexaene

C47H30N4S — CID 90089300

About 3-dibenzothiophen-4-yl-10-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8(13),9,11-hexaene

3-dibenzothiophen-4-yl-10-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8(13),9,11-hexaene (PubChem CID 90089300) has the molecular formula C47H30N4S and a molecular weight of 682.85 g/mol. Its IUPAC name is 3-dibenzothiophen-4-yl-10-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8(13),9,11-hexaene.

Molecular Properties

• Compound Name: 3-dibenzothiophen-4-yl-10-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8(13),9,11-hexaene
• PubChem CID: 90089300
• Molecular Formula: C47H30N4S
• Molecular Weight: 682.85 g/mol
• Exact Mass: 682.22
• IUPAC Name: 3-dibenzothiophen-4-yl-10-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8(13),9,11-hexaene
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3cc4c5c6c(cc(-c7cccc8c7sc7ccccc78)cc6n(-c6ccccc6)c5c3)CC4)n2)cc1
• InChI: InChI=1S/C47H30N4S/c1-4-13-29(14-5-1)45-48-46(30-15-6-2-7-16-30)50-47(49-45)34-26-32-24-23-31-25-33(36-20-12-21-38-37-19-10-11-22-41(37)52-44(36)38)27-39-42(31)43(32)40(28-34)51(39)35-17-8-3-9-18-35/h1-22,25-28H,23-24H2
• InChIKey: CBUVWUDWRQFGGY-UHFFFAOYSA-N
• XLogP: 12.10
• TPSA: 43.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.85
LogP ≤ 5	12.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-dibenzothiophen-4-yl-10-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8(13),9,11-hexaene?

The IUPAC name of 3-dibenzothiophen-4-yl-10-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8(13),9,11-hexaene (CID 90089300) is 3-dibenzothiophen-4-yl-10-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8(13),9,11-hexaene.

What is the SMILES notation for 3-dibenzothiophen-4-yl-10-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8(13),9,11-hexaene?

The canonical SMILES for 3-dibenzothiophen-4-yl-10-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8(13),9,11-hexaene is c1ccc(-c2nc(-c3ccccc3)nc(-c3cc4c5c6c(cc(-c7cccc8c7sc7ccccc78)cc6n(-c6ccccc6)c5c3)CC4)n2)cc1.

What is the InChIKey of 3-dibenzothiophen-4-yl-10-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8(13),9,11-hexaene?

The InChIKey is CBUVWUDWRQFGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H30N4S/c1-4-13-29(14-5-1)45-48-46(30-15-6-2-7-16-30)50-47(49-45)34-26-32-24-23-31-25-33(36-20-12-21-38-37-19-10-11-22-41(37)52-44(36)38)27-39-42(31)43(32)40(28-34)51(39)35-17-8-3-9-18-35/h1-22,25-28H,23-24H2.

What are the key properties of 3-dibenzothiophen-4-yl-10-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8(13),9,11-hexaene?

3-dibenzothiophen-4-yl-10-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8(13),9,11-hexaene has a molecular weight of 682.85 g/mol, XLogP of 12.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-dibenzothiophen-4-yl-10-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8(13),9,11-hexaene is sourced from PubChem (CID 90089300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).