12-[4-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(3-phenylphenyl)naphthalen-1-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

C63H38N4S — CID 155450160

About 12-[4-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(3-phenylphenyl)naphthalen-1-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-[4-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(3-phenylphenyl)naphthalen-1-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 155450160) has the molecular formula C63H38N4S and a molecular weight of 883.09 g/mol. Its IUPAC name is 12-[4-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(3-phenylphenyl)naphthalen-1-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-[4-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(3-phenylphenyl)naphthalen-1-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: 155450160
• Molecular Formula: C63H38N4S
• Molecular Weight: 883.09 g/mol
• Exact Mass: 882.28
• IUPAC Name: 12-[4-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(3-phenylphenyl)naphthalen-1-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(-c2cccc(-c3cc(-c4nc(-c5ccccc5)nc(-c5cccc6sc7ccccc7c56)n4)c4ccccc4c3-n3c4cc5ccccc5cc4c4ccc5ccccc5c43)c2)cc1
• InChI: InChI=1S/C63H38N4S/c1-3-17-39(18-4-1)42-24-15-25-45(35-42)52-38-54(63-65-61(41-20-5-2-6-21-41)64-62(66-63)51-30-16-32-57-58(51)50-29-13-14-31-56(50)68-57)47-27-11-12-28-48(47)60(52)67-55-37-44-23-8-7-22-43(44)36-53(55)49-34-33-40-19-9-10-26-46(40)59(49)67/h1-38H
• InChIKey: XUDHZHGKSZSSRE-UHFFFAOYSA-N
• XLogP: 17.13
• TPSA: 43.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	883.09
LogP ≤ 5	17.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 12-[4-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(3-phenylphenyl)naphthalen-1-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-[4-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(3-phenylphenyl)naphthalen-1-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 155450160) is 12-[4-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(3-phenylphenyl)naphthalen-1-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-[4-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(3-phenylphenyl)naphthalen-1-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-[4-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(3-phenylphenyl)naphthalen-1-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(-c2cccc(-c3cc(-c4nc(-c5ccccc5)nc(-c5cccc6sc7ccccc7c56)n4)c4ccccc4c3-n3c4cc5ccccc5cc4c4ccc5ccccc5c43)c2)cc1.

What is the InChIKey of 12-[4-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(3-phenylphenyl)naphthalen-1-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 XUDHZHGKSZSSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H38N4S/c1-3-17-39(18-4-1)42-24-15-25-45(35-42)52-38-54(63-65-61(41-20-5-2-6-21-41)64-62(66-63)51-30-16-32-57-58(51)50-29-13-14-31-56(50)68-57)47-27-11-12-28-48(47)60(52)67-55-37-44-23-8-7-22-43(44)36-53(55)49-34-33-40-19-9-10-26-46(40)59(49)67/h1-38H.

What are the key properties of 12-[4-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(3-phenylphenyl)naphthalen-1-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-[4-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(3-phenylphenyl)naphthalen-1-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 883.09 g/mol, XLogP of 17.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(3-phenylphenyl)naphthalen-1-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 155450160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).