23-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-19-phenyl-9-thia-19,23-diazahexacyclo[11.10.0.02,10.03,8.014,22.016,20]tricosa-1(13),2(10),3,5,7,11,14(22),15,17,20-decaene

C53H33N5S — CID 90267551

About 23-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-19-phenyl-9-thia-19,23-diazahexacyclo[11.10.0.02,10.03,8.014,22.016,20]tricosa-1(13),2(10),3,5,7,11,14(22),15,17,20-decaene

23-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-19-phenyl-9-thia-19,23-diazahexacyclo[11.10.0.02,10.03,8.014,22.016,20]tricosa-1(13),2(10),3,5,7,11,14(22),15,17,20-decaene (PubChem CID 90267551) has the molecular formula C53H33N5S and a molecular weight of 771.95 g/mol. Its IUPAC name is 23-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-19-phenyl-9-thia-19,23-diazahexacyclo[11.10.0.02,10.03,8.014,22.016,20]tricosa-1(13),2(10),3,5,7,11,14(22),15,17,20-decaene.

Molecular Properties

• Compound Name: 23-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-19-phenyl-9-thia-19,23-diazahexacyclo[11.10.0.02,10.03,8.014,22.016,20]tricosa-1(13),2(10),3,5,7,11,14(22),15,17,20-decaene
• PubChem CID: 90267551
• Molecular Formula: C53H33N5S
• Molecular Weight: 771.95 g/mol
• Exact Mass: 771.25
• IUPAC Name: 23-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-19-phenyl-9-thia-19,23-diazahexacyclo[11.10.0.02,10.03,8.014,22.016,20]tricosa-1(13),2(10),3,5,7,11,14(22),15,17,20-decaene
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccc(-n5c6cc7c(ccn7-c7ccccc7)cc6c6ccc7sc8ccccc8c7c65)cc4)c3)n2)cc1
• InChI: InChI=1S/C53H33N5S/c1-4-13-35(14-5-1)51-54-52(36-15-6-2-7-16-36)56-53(55-51)39-18-12-17-37(31-39)34-23-25-41(26-24-34)58-46-33-45-38(29-30-57(45)40-19-8-3-9-20-40)32-44(46)42-27-28-48-49(50(42)58)43-21-10-11-22-47(43)59-48/h1-33H
• InChIKey: DJBWJYAWHMMXAO-UHFFFAOYSA-N
• XLogP: 13.95
• TPSA: 48.53 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.95
LogP ≤ 5	13.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 23-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-19-phenyl-9-thia-19,23-diazahexacyclo[11.10.0.02,10.03,8.014,22.016,20]tricosa-1(13),2(10),3,5,7,11,14(22),15,17,20-decaene?

The IUPAC name of 23-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-19-phenyl-9-thia-19,23-diazahexacyclo[11.10.0.02,10.03,8.014,22.016,20]tricosa-1(13),2(10),3,5,7,11,14(22),15,17,20-decaene (CID 90267551) is 23-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-19-phenyl-9-thia-19,23-diazahexacyclo[11.10.0.02,10.03,8.014,22.016,20]tricosa-1(13),2(10),3,5,7,11,14(22),15,17,20-decaene.

What is the SMILES notation for 23-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-19-phenyl-9-thia-19,23-diazahexacyclo[11.10.0.02,10.03,8.014,22.016,20]tricosa-1(13),2(10),3,5,7,11,14(22),15,17,20-decaene?

The canonical SMILES for 23-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-19-phenyl-9-thia-19,23-diazahexacyclo[11.10.0.02,10.03,8.014,22.016,20]tricosa-1(13),2(10),3,5,7,11,14(22),15,17,20-decaene is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccc(-n5c6cc7c(ccn7-c7ccccc7)cc6c6ccc7sc8ccccc8c7c65)cc4)c3)n2)cc1.

What is the InChIKey of 23-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-19-phenyl-9-thia-19,23-diazahexacyclo[11.10.0.02,10.03,8.014,22.016,20]tricosa-1(13),2(10),3,5,7,11,14(22),15,17,20-decaene?

The InChIKey is DJBWJYAWHMMXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H33N5S/c1-4-13-35(14-5-1)51-54-52(36-15-6-2-7-16-36)56-53(55-51)39-18-12-17-37(31-39)34-23-25-41(26-24-34)58-46-33-45-38(29-30-57(45)40-19-8-3-9-20-40)32-44(46)42-27-28-48-49(50(42)58)43-21-10-11-22-47(43)59-48/h1-33H.

What are the key properties of 23-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-19-phenyl-9-thia-19,23-diazahexacyclo[11.10.0.02,10.03,8.014,22.016,20]tricosa-1(13),2(10),3,5,7,11,14(22),15,17,20-decaene?

23-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-19-phenyl-9-thia-19,23-diazahexacyclo[11.10.0.02,10.03,8.014,22.016,20]tricosa-1(13),2(10),3,5,7,11,14(22),15,17,20-decaene has a molecular weight of 771.95 g/mol, XLogP of 13.95, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 23-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-19-phenyl-9-thia-19,23-diazahexacyclo[11.10.0.02,10.03,8.014,22.016,20]tricosa-1(13),2(10),3,5,7,11,14(22),15,17,20-decaene is sourced from PubChem (CID 90267551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).