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

C57H34N4S — CID 155450324

About 12-[4-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-6-phenylnaphthalen-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-3-yl-6-phenyl-1,3,5-triazin-2-yl)-6-phenylnaphthalen-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 155450324) has the molecular formula C57H34N4S and a molecular weight of 806.99 g/mol. Its IUPAC name is 12-[4-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-6-phenylnaphthalen-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-3-yl-6-phenyl-1,3,5-triazin-2-yl)-6-phenylnaphthalen-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: 155450324
• Molecular Formula: C57H34N4S
• Molecular Weight: 806.99 g/mol
• Exact Mass: 806.25
• IUPAC Name: 12-[4-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-6-phenylnaphthalen-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(-c2ccc3c(-n4c5cc6ccccc6cc5c5cc6ccccc6cc54)ccc(-c4nc(-c5ccccc5)nc(-c5ccc6c(c5)sc5ccccc56)n4)c3c2)cc1
• InChI: InChI=1S/C57H34N4S/c1-3-13-35(14-4-1)41-23-25-43-47(29-41)46(27-28-50(43)61-51-32-39-19-9-7-17-37(39)30-48(51)49-31-38-18-8-10-20-40(38)33-52(49)61)57-59-55(36-15-5-2-6-16-36)58-56(60-57)42-24-26-45-44-21-11-12-22-53(44)62-54(45)34-42/h1-34H
• InChIKey: IUGDNJZMLXBMMO-UHFFFAOYSA-N
• XLogP: 15.46
• TPSA: 43.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.99
LogP ≤ 5	15.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 12-[4-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-6-phenylnaphthalen-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-3-yl-6-phenyl-1,3,5-triazin-2-yl)-6-phenylnaphthalen-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 155450324) is 12-[4-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-6-phenylnaphthalen-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-3-yl-6-phenyl-1,3,5-triazin-2-yl)-6-phenylnaphthalen-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-3-yl-6-phenyl-1,3,5-triazin-2-yl)-6-phenylnaphthalen-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(-c2ccc3c(-n4c5cc6ccccc6cc5c5cc6ccccc6cc54)ccc(-c4nc(-c5ccccc5)nc(-c5ccc6c(c5)sc5ccccc56)n4)c3c2)cc1.

What is the InChIKey of 12-[4-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-6-phenylnaphthalen-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 IUGDNJZMLXBMMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H34N4S/c1-3-13-35(14-4-1)41-23-25-43-47(29-41)46(27-28-50(43)61-51-32-39-19-9-7-17-37(39)30-48(51)49-31-38-18-8-10-20-40(38)33-52(49)61)57-59-55(36-15-5-2-6-16-36)58-56(60-57)42-24-26-45-44-21-11-12-22-53(44)62-54(45)34-42/h1-34H.

What are the key properties of 12-[4-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-6-phenylnaphthalen-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-3-yl-6-phenyl-1,3,5-triazin-2-yl)-6-phenylnaphthalen-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 806.99 g/mol, XLogP of 15.46, 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-3-yl-6-phenyl-1,3,5-triazin-2-yl)-6-phenylnaphthalen-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 155450324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).