12-[4-[3-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene

C53H32N4S — CID 166916053

About 12-[4-[3-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene

12-[4-[3-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene (PubChem CID 166916053) has the molecular formula C53H32N4S and a molecular weight of 756.93 g/mol. Its IUPAC name is 12-[4-[3-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene.

Molecular Properties

• Compound Name: 12-[4-[3-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
• PubChem CID: 166916053
• Molecular Formula: C53H32N4S
• Molecular Weight: 756.93 g/mol
• Exact Mass: 756.23
• IUPAC Name: 12-[4-[3-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
• SMILES: c1ccc(-c2nc(-c3cccc(-c4ccc(-n5c6cc7ccccc7cc6c6c7ccccc7ccc65)cc4)c3)nc(-c3cccc4sc5ccccc5c34)n2)cc1
• InChI: InChI=1S/C53H32N4S/c1-2-13-35(14-3-1)51-54-52(56-53(55-51)43-21-11-23-48-50(43)42-20-8-9-22-47(42)58-48)39-18-10-17-36(30-39)33-24-27-40(28-25-33)57-45-29-26-34-12-6-7-19-41(34)49(45)44-31-37-15-4-5-16-38(37)32-46(44)57/h1-32H
• InChIKey: FADOWKDNKMUFOD-UHFFFAOYSA-N
• XLogP: 14.31
• TPSA: 43.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.93
LogP ≤ 5	14.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 12-[4-[3-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?

The IUPAC name of 12-[4-[3-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene (CID 166916053) is 12-[4-[3-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene.

What is the SMILES notation for 12-[4-[3-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?

The canonical SMILES for 12-[4-[3-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene is c1ccc(-c2nc(-c3cccc(-c4ccc(-n5c6cc7ccccc7cc6c6c7ccccc7ccc65)cc4)c3)nc(-c3cccc4sc5ccccc5c34)n2)cc1.

What is the InChIKey of 12-[4-[3-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?

The InChIKey is FADOWKDNKMUFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H32N4S/c1-2-13-35(14-3-1)51-54-52(56-53(55-51)43-21-11-23-48-50(43)42-20-8-9-22-47(42)58-48)39-18-10-17-36(30-39)33-24-27-40(28-25-33)57-45-29-26-34-12-6-7-19-41(34)49(45)44-31-37-15-4-5-16-38(37)32-46(44)57/h1-32H.

What are the key properties of 12-[4-[3-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?

12-[4-[3-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene has a molecular weight of 756.93 g/mol, XLogP of 14.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4-[3-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene is sourced from PubChem (CID 166916053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).