12-[9-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene

C51H30N4S — CID 162703761

About 12-[9-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene

12-[9-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene (PubChem CID 162703761) has the molecular formula C51H30N4S and a molecular weight of 730.90 g/mol. Its IUPAC name is 12-[9-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 12-[9-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
• PubChem CID: 162703761
• Molecular Formula: C51H30N4S
• Molecular Weight: 730.90 g/mol
• Exact Mass: 730.22
• IUPAC Name: 12-[9-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
• SMILES: c1ccc(-c2nc(-c3cccc4ccccc34)nc(-c3cccc4sc5cc(-n6c7cc8ccccc8cc7c7ccc8ccccc8c76)ccc5c34)n2)cc1
• InChI: InChI=1S/C51H30N4S/c1-2-14-33(15-3-1)49-52-50(40-21-10-18-31-12-6-8-19-37(31)40)54-51(53-49)42-22-11-23-45-47(42)41-27-25-36(30-46(41)56-45)55-44-29-35-17-5-4-16-34(35)28-43(44)39-26-24-32-13-7-9-20-38(32)48(39)55/h1-30H
• InChIKey: VAQUAISSXBLGEM-UHFFFAOYSA-N
• XLogP: 13.80
• TPSA: 43.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.90
LogP ≤ 5	13.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 12-[9-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene?

The IUPAC name of 12-[9-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene (CID 162703761) is 12-[9-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene.

What is the SMILES notation for 12-[9-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene?

The canonical SMILES for 12-[9-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene is c1ccc(-c2nc(-c3cccc4ccccc34)nc(-c3cccc4sc5cc(-n6c7cc8ccccc8cc7c7ccc8ccccc8c76)ccc5c34)n2)cc1.

What is the InChIKey of 12-[9-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene?

The InChIKey is VAQUAISSXBLGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H30N4S/c1-2-14-33(15-3-1)49-52-50(40-21-10-18-31-12-6-8-19-37(31)40)54-51(53-49)42-22-11-23-45-47(42)41-27-25-36(30-46(41)56-45)55-44-29-35-17-5-4-16-34(35)28-43(44)39-26-24-32-13-7-9-20-38(32)48(39)55/h1-30H.

What are the key properties of 12-[9-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene?

12-[9-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene has a molecular weight of 730.90 g/mol, XLogP of 13.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[9-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene is sourced from PubChem (CID 162703761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).