12-[1-(4-naphthalen-1-yl-2-phenanthren-2-yl-1,2-dihydro-1,3,5-triazin-6-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

C59H36N4S — CID 155039231

About 12-[1-(4-naphthalen-1-yl-2-phenanthren-2-yl-1,2-dihydro-1,3,5-triazin-6-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-[1-(4-naphthalen-1-yl-2-phenanthren-2-yl-1,2-dihydro-1,3,5-triazin-6-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 155039231) has the molecular formula C59H36N4S and a molecular weight of 833.03 g/mol. Its IUPAC name is 12-[1-(4-naphthalen-1-yl-2-phenanthren-2-yl-1,2-dihydro-1,3,5-triazin-6-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-[1-(4-naphthalen-1-yl-2-phenanthren-2-yl-1,2-dihydro-1,3,5-triazin-6-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: 155039231
• Molecular Formula: C59H36N4S
• Molecular Weight: 833.03 g/mol
• Exact Mass: 832.27
• IUPAC Name: 12-[1-(4-naphthalen-1-yl-2-phenanthren-2-yl-1,2-dihydro-1,3,5-triazin-6-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: c1ccc2cc3c(cc2c1)c1ccc2ccccc2c1n3-c1cc(C2=NC(c3cccc4ccccc34)=NC(c3ccc4c(ccc5ccccc54)c3)N2)c2c(c1)sc1ccccc12
• InChI: InChI=1S/C59H36N4S/c1-2-16-39-32-52-50(31-38(39)15-1)47-29-26-37-14-5-8-20-46(37)56(47)63(52)42-33-51(55-49-21-9-10-23-53(49)64-54(55)34-42)59-61-57(60-58(62-59)48-22-11-17-35-12-3-7-19-44(35)48)41-27-28-45-40(30-41)25-24-36-13-4-6-18-43(36)45/h1-34,57H,(H,60,61,62)
• InChIKey: QTLJJJFVJFPZQK-UHFFFAOYSA-N
• XLogP: 15.41
• TPSA: 41.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.03
LogP ≤ 5	15.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 12-[1-(4-naphthalen-1-yl-2-phenanthren-2-yl-1,2-dihydro-1,3,5-triazin-6-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-[1-(4-naphthalen-1-yl-2-phenanthren-2-yl-1,2-dihydro-1,3,5-triazin-6-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 155039231) is 12-[1-(4-naphthalen-1-yl-2-phenanthren-2-yl-1,2-dihydro-1,3,5-triazin-6-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-[1-(4-naphthalen-1-yl-2-phenanthren-2-yl-1,2-dihydro-1,3,5-triazin-6-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-[1-(4-naphthalen-1-yl-2-phenanthren-2-yl-1,2-dihydro-1,3,5-triazin-6-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 c1ccc2cc3c(cc2c1)c1ccc2ccccc2c1n3-c1cc(C2=NC(c3cccc4ccccc34)=NC(c3ccc4c(ccc5ccccc54)c3)N2)c2c(c1)sc1ccccc12.

What is the InChIKey of 12-[1-(4-naphthalen-1-yl-2-phenanthren-2-yl-1,2-dihydro-1,3,5-triazin-6-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 QTLJJJFVJFPZQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H36N4S/c1-2-16-39-32-52-50(31-38(39)15-1)47-29-26-37-14-5-8-20-46(37)56(47)63(52)42-33-51(55-49-21-9-10-23-53(49)64-54(55)34-42)59-61-57(60-58(62-59)48-22-11-17-35-12-3-7-19-44(35)48)41-27-28-45-40(30-41)25-24-36-13-4-6-18-43(36)45/h1-34,57H,(H,60,61,62).

What are the key properties of 12-[1-(4-naphthalen-1-yl-2-phenanthren-2-yl-1,2-dihydro-1,3,5-triazin-6-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-[1-(4-naphthalen-1-yl-2-phenanthren-2-yl-1,2-dihydro-1,3,5-triazin-6-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 833.03 g/mol, XLogP of 15.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[1-(4-naphthalen-1-yl-2-phenanthren-2-yl-1,2-dihydro-1,3,5-triazin-6-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 155039231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).