12-[1-[4-dibenzothiophen-3-yl-2-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]dibenzofuran-3-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

C59H36N4OS — CID 167043643

About 12-[1-[4-dibenzothiophen-3-yl-2-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]dibenzofuran-3-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-[1-[4-dibenzothiophen-3-yl-2-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]dibenzofuran-3-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 167043643) has the molecular formula C59H36N4OS and a molecular weight of 849.03 g/mol. Its IUPAC name is 12-[1-[4-dibenzothiophen-3-yl-2-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]dibenzofuran-3-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-[1-[4-dibenzothiophen-3-yl-2-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]dibenzofuran-3-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: 167043643
• Molecular Formula: C59H36N4OS
• Molecular Weight: 849.03 g/mol
• Exact Mass: 848.26
• IUPAC Name: 12-[1-[4-dibenzothiophen-3-yl-2-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]dibenzofuran-3-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(-c2ccc(C3N=C(c4ccc5c(c4)sc4ccccc45)N=C(c4cc(-n5c6cc7ccccc7cc6c6cc7ccccc7cc65)cc5oc6ccccc6c45)N3)cc2)cc1
• InChI: InChI=1S/C59H36N4OS/c1-2-12-35(13-3-1)36-22-24-37(25-23-36)57-60-58(42-26-27-45-44-18-9-11-21-54(44)65-55(45)32-42)62-59(61-57)49-33-43(34-53-56(49)46-19-8-10-20-52(46)64-53)63-50-30-40-16-6-4-14-38(40)28-47(50)48-29-39-15-5-7-17-41(39)31-51(48)63/h1-34,57H,(H,60,61,62)
• InChIKey: ZEETYWVLOVQBKK-UHFFFAOYSA-N
• XLogP: 15.52
• TPSA: 54.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.03
LogP ≤ 5	15.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 12-[1-[4-dibenzothiophen-3-yl-2-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]dibenzofuran-3-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-[1-[4-dibenzothiophen-3-yl-2-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]dibenzofuran-3-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 167043643) is 12-[1-[4-dibenzothiophen-3-yl-2-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]dibenzofuran-3-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-[1-[4-dibenzothiophen-3-yl-2-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]dibenzofuran-3-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-[1-[4-dibenzothiophen-3-yl-2-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]dibenzofuran-3-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(-c2ccc(C3N=C(c4ccc5c(c4)sc4ccccc45)N=C(c4cc(-n5c6cc7ccccc7cc6c6cc7ccccc7cc65)cc5oc6ccccc6c45)N3)cc2)cc1.

What is the InChIKey of 12-[1-[4-dibenzothiophen-3-yl-2-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]dibenzofuran-3-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 ZEETYWVLOVQBKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H36N4OS/c1-2-12-35(13-3-1)36-22-24-37(25-23-36)57-60-58(42-26-27-45-44-18-9-11-21-54(44)65-55(45)32-42)62-59(61-57)49-33-43(34-53-56(49)46-19-8-10-20-52(46)64-53)63-50-30-40-16-6-4-14-38(40)28-47(50)48-29-39-15-5-7-17-41(39)31-51(48)63/h1-34,57H,(H,60,61,62).

What are the key properties of 12-[1-[4-dibenzothiophen-3-yl-2-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]dibenzofuran-3-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-[1-[4-dibenzothiophen-3-yl-2-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]dibenzofuran-3-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 849.03 g/mol, XLogP of 15.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[1-[4-dibenzothiophen-3-yl-2-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]dibenzofuran-3-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 167043643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).