23-[6-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene

C55H30N4OS — CID 163741768

About 23-[6-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene

23-[6-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene (PubChem CID 163741768) has the molecular formula C55H30N4OS and a molecular weight of 794.94 g/mol. Its IUPAC name is 23-[6-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene.

Molecular Properties

• Compound Name: 23-[6-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene
• PubChem CID: 163741768
• Molecular Formula: C55H30N4OS
• Molecular Weight: 794.94 g/mol
• Exact Mass: 794.21
• IUPAC Name: 23-[6-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene
• SMILES: c1ccc(-c2nc(-c3cccc4c3sc3cccc(-n5c6cccc7c6c6c8c(cccc8ccc65)-c5ccccc5-7)c34)nc(-c3cccc4oc5ccccc5c34)n2)cc1
• InChI: InChI=1S/C55H30N4OS/c1-2-13-32(14-3-1)53-56-54(39-22-11-27-45-48(39)37-18-6-7-26-44(37)60-45)58-55(57-53)40-23-9-21-38-49-41(25-12-28-46(49)61-52(38)40)59-42-24-10-20-36-34-17-5-4-16-33(34)35-19-8-15-31-29-30-43(59)51(47(31)35)50(36)42/h1-30H
• InChIKey: LIJYNDVYGSSQLK-UHFFFAOYSA-N
• XLogP: 15.04
• TPSA: 56.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.94
LogP ≤ 5	15.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 23-[6-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene?

The IUPAC name of 23-[6-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene (CID 163741768) is 23-[6-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene.

What is the SMILES notation for 23-[6-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene?

The canonical SMILES for 23-[6-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene is c1ccc(-c2nc(-c3cccc4c3sc3cccc(-n5c6cccc7c6c6c8c(cccc8ccc65)-c5ccccc5-7)c34)nc(-c3cccc4oc5ccccc5c34)n2)cc1.

What is the InChIKey of 23-[6-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene?

The InChIKey is LIJYNDVYGSSQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H30N4OS/c1-2-13-32(14-3-1)53-56-54(39-22-11-27-45-48(39)37-18-6-7-26-44(37)60-45)58-55(57-53)40-23-9-21-38-49-41(25-12-28-46(49)61-52(38)40)59-42-24-10-20-36-34-17-5-4-16-33(34)35-19-8-15-31-29-30-43(59)51(47(31)35)50(36)42/h1-30H.

What are the key properties of 23-[6-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene?

23-[6-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene has a molecular weight of 794.94 g/mol, XLogP of 15.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 23-[6-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene is sourced from PubChem (CID 163741768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).