12-[4-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-3-naphthalen-1-ylnaphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene

C61H36N4S — CID 155449939

About 12-[4-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-3-naphthalen-1-ylnaphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene

12-[4-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-3-naphthalen-1-ylnaphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene (PubChem CID 155449939) has the molecular formula C61H36N4S and a molecular weight of 857.05 g/mol. Its IUPAC name is 12-[4-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-3-naphthalen-1-ylnaphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene.

Molecular Properties

• Compound Name: 12-[4-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-3-naphthalen-1-ylnaphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
• PubChem CID: 155449939
• Molecular Formula: C61H36N4S
• Molecular Weight: 857.05 g/mol
• Exact Mass: 856.27
• IUPAC Name: 12-[4-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-3-naphthalen-1-ylnaphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
• SMILES: c1ccc(-c2nc(-c3ccc4sc5ccccc5c4c3)nc(-c3c(-c4cccc5ccccc45)cc(-n4c5cc6ccccc6cc5c5cc6ccccc6cc54)c4ccccc34)n2)cc1
• InChI: InChI=1S/C61H36N4S/c1-2-16-38(17-3-1)59-62-60(43-29-30-57-51(33-43)47-25-12-13-28-56(47)66-57)64-61(63-59)58-48-26-11-10-24-46(48)55(36-52(58)45-27-14-22-37-15-8-9-23-44(37)45)65-53-34-41-20-6-4-18-39(41)31-49(53)50-32-40-19-5-7-21-42(40)35-54(50)65/h1-36H
• InChIKey: WMZHXZIUODMGIW-UHFFFAOYSA-N
• XLogP: 16.62
• TPSA: 43.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	857.05
LogP ≤ 5	16.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 12-[4-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-3-naphthalen-1-ylnaphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene?

The IUPAC name of 12-[4-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-3-naphthalen-1-ylnaphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene (CID 155449939) is 12-[4-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-3-naphthalen-1-ylnaphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene.

What is the SMILES notation for 12-[4-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-3-naphthalen-1-ylnaphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene?

The canonical SMILES for 12-[4-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-3-naphthalen-1-ylnaphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene is c1ccc(-c2nc(-c3ccc4sc5ccccc5c4c3)nc(-c3c(-c4cccc5ccccc45)cc(-n4c5cc6ccccc6cc5c5cc6ccccc6cc54)c4ccccc34)n2)cc1.

What is the InChIKey of 12-[4-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-3-naphthalen-1-ylnaphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene?

The InChIKey is WMZHXZIUODMGIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H36N4S/c1-2-16-38(17-3-1)59-62-60(43-29-30-57-51(33-43)47-25-12-13-28-56(47)66-57)64-61(63-59)58-48-26-11-10-24-46(48)55(36-52(58)45-27-14-22-37-15-8-9-23-44(37)45)65-53-34-41-20-6-4-18-39(41)31-49(53)50-32-40-19-5-7-21-42(40)35-54(50)65/h1-36H.

What are the key properties of 12-[4-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-3-naphthalen-1-ylnaphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene?

12-[4-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-3-naphthalen-1-ylnaphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene has a molecular weight of 857.05 g/mol, XLogP of 16.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-3-naphthalen-1-ylnaphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene is sourced from PubChem (CID 155449939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).