12-(4-dibenzothiophen-1-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-3,8-diphenyl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene

C53H32N4S — CID 170183699

About 12-(4-dibenzothiophen-1-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-3,8-diphenyl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene

12-(4-dibenzothiophen-1-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-3,8-diphenyl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene (PubChem CID 170183699) has the molecular formula C53H32N4S and a molecular weight of 756.93 g/mol. Its IUPAC name is 12-(4-dibenzothiophen-1-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-3,8-diphenyl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene.

Molecular Properties

• Compound Name: 12-(4-dibenzothiophen-1-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-3,8-diphenyl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
• PubChem CID: 170183699
• Molecular Formula: C53H32N4S
• Molecular Weight: 756.93 g/mol
• Exact Mass: 756.23
• IUPAC Name: 12-(4-dibenzothiophen-1-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-3,8-diphenyl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
• SMILES: c1ccc(-c2cccc3c2-c2cccc4c(-c5nc(-c6ccc7ccccc7c6)nc(-c6cccc7sc8ccccc8c67)n5)ccc(c24)N3c2ccccc2)cc1
• InChI: InChI=1S/C53H32N4S/c1-3-15-34(16-4-1)38-21-12-25-44-48(38)42-23-11-22-39-40(30-31-45(49(39)42)57(44)37-18-5-2-6-19-37)52-54-51(36-29-28-33-14-7-8-17-35(33)32-36)55-53(56-52)43-24-13-27-47-50(43)41-20-9-10-26-46(41)58-47/h1-32H
• InChIKey: DFJNZDFFTPNZQW-UHFFFAOYSA-N
• XLogP: 14.66
• TPSA: 41.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.93
LogP ≤ 5	14.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 12-(4-dibenzothiophen-1-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-3,8-diphenyl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene?

The IUPAC name of 12-(4-dibenzothiophen-1-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-3,8-diphenyl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene (CID 170183699) is 12-(4-dibenzothiophen-1-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-3,8-diphenyl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene.

What is the SMILES notation for 12-(4-dibenzothiophen-1-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-3,8-diphenyl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene?

The canonical SMILES for 12-(4-dibenzothiophen-1-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-3,8-diphenyl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene is c1ccc(-c2cccc3c2-c2cccc4c(-c5nc(-c6ccc7ccccc7c6)nc(-c6cccc7sc8ccccc8c67)n5)ccc(c24)N3c2ccccc2)cc1.

What is the InChIKey of 12-(4-dibenzothiophen-1-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-3,8-diphenyl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene?

The InChIKey is DFJNZDFFTPNZQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H32N4S/c1-3-15-34(16-4-1)38-21-12-25-44-48(38)42-23-11-22-39-40(30-31-45(49(39)42)57(44)37-18-5-2-6-19-37)52-54-51(36-29-28-33-14-7-8-17-35(33)32-36)55-53(56-52)43-24-13-27-47-50(43)41-20-9-10-26-46(41)58-47/h1-32H.

What are the key properties of 12-(4-dibenzothiophen-1-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-3,8-diphenyl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene?

12-(4-dibenzothiophen-1-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-3,8-diphenyl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene has a molecular weight of 756.93 g/mol, XLogP of 14.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(4-dibenzothiophen-1-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-3,8-diphenyl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene is sourced from PubChem (CID 170183699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).