18-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-21-phenyl-8-oxa-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15(20),16,18-decaene

C53H31N5OS — CID 176627401

About 18-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-21-phenyl-8-oxa-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15(20),16,18-decaene

18-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-21-phenyl-8-oxa-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15(20),16,18-decaene (PubChem CID 176627401) has the molecular formula C53H31N5OS and a molecular weight of 785.93 g/mol. Its IUPAC name is 18-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-21-phenyl-8-oxa-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15(20),16,18-decaene.

Molecular Properties

• Compound Name: 18-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-21-phenyl-8-oxa-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15(20),16,18-decaene
• PubChem CID: 176627401
• Molecular Formula: C53H31N5OS
• Molecular Weight: 785.93 g/mol
• Exact Mass: 785.22
• IUPAC Name: 18-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-21-phenyl-8-oxa-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15(20),16,18-decaene
• SMILES: c1ccc(-c2nc(-c3cccc(-c4ccc5c6c7cccc8c7n(c6n(-c6ccccc6)c5c4)-c4ccccc4O8)c3)nc(-c3ccc4c(c3)sc3ccccc34)n2)cc1
• InChI: InChI=1S/C53H31N5OS/c1-3-13-32(14-4-1)50-54-51(56-52(55-50)36-26-27-39-38-19-7-10-24-46(38)60-47(39)31-36)35-16-11-15-33(29-35)34-25-28-40-43(30-34)57(37-17-5-2-6-18-37)53-48(40)41-20-12-23-45-49(41)58(53)42-21-8-9-22-44(42)59-45/h1-31H
• InChIKey: STSVAJXTECNAMM-UHFFFAOYSA-N
• XLogP: 14.05
• TPSA: 57.76 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.93
LogP ≤ 5	14.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 18-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-21-phenyl-8-oxa-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15(20),16,18-decaene?

The IUPAC name of 18-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-21-phenyl-8-oxa-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15(20),16,18-decaene (CID 176627401) is 18-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-21-phenyl-8-oxa-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15(20),16,18-decaene.

What is the SMILES notation for 18-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-21-phenyl-8-oxa-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15(20),16,18-decaene?

The canonical SMILES for 18-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-21-phenyl-8-oxa-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15(20),16,18-decaene is c1ccc(-c2nc(-c3cccc(-c4ccc5c6c7cccc8c7n(c6n(-c6ccccc6)c5c4)-c4ccccc4O8)c3)nc(-c3ccc4c(c3)sc3ccccc34)n2)cc1.

What is the InChIKey of 18-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-21-phenyl-8-oxa-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15(20),16,18-decaene?

The InChIKey is STSVAJXTECNAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H31N5OS/c1-3-13-32(14-4-1)50-54-51(56-52(55-50)36-26-27-39-38-19-7-10-24-46(38)60-47(39)31-36)35-16-11-15-33(29-35)34-25-28-40-43(30-34)57(37-17-5-2-6-18-37)53-48(40)41-20-12-23-45-49(41)58(53)42-21-8-9-22-44(42)59-45/h1-31H.

What are the key properties of 18-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-21-phenyl-8-oxa-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15(20),16,18-decaene?

18-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-21-phenyl-8-oxa-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15(20),16,18-decaene has a molecular weight of 785.93 g/mol, XLogP of 14.05, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-21-phenyl-8-oxa-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15(20),16,18-decaene is sourced from PubChem (CID 176627401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).