14-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-19-phenyl-10-thia-14,19-diazahexacyclo[11.10.0.03,11.04,9.015,23.016,20]tricosa-1(13),2,4,6,8,11,15(23),16(20),17,21-decaene

C53H33N5S — CID 90267665

About 14-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-19-phenyl-10-thia-14,19-diazahexacyclo[11.10.0.03,11.04,9.015,23.016,20]tricosa-1(13),2,4,6,8,11,15(23),16(20),17,21-decaene

14-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-19-phenyl-10-thia-14,19-diazahexacyclo[11.10.0.03,11.04,9.015,23.016,20]tricosa-1(13),2,4,6,8,11,15(23),16(20),17,21-decaene (PubChem CID 90267665) has the molecular formula C53H33N5S and a molecular weight of 771.95 g/mol. Its IUPAC name is 14-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-19-phenyl-10-thia-14,19-diazahexacyclo[11.10.0.03,11.04,9.015,23.016,20]tricosa-1(13),2,4,6,8,11,15(23),16(20),17,21-decaene.

Molecular Properties

• Compound Name: 14-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-19-phenyl-10-thia-14,19-diazahexacyclo[11.10.0.03,11.04,9.015,23.016,20]tricosa-1(13),2,4,6,8,11,15(23),16(20),17,21-decaene
• PubChem CID: 90267665
• Molecular Formula: C53H33N5S
• Molecular Weight: 771.95 g/mol
• Exact Mass: 771.25
• IUPAC Name: 14-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-19-phenyl-10-thia-14,19-diazahexacyclo[11.10.0.03,11.04,9.015,23.016,20]tricosa-1(13),2,4,6,8,11,15(23),16(20),17,21-decaene
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cccc(-n5c6cc7sc8ccccc8c7cc6c6ccc7c(ccn7-c7ccccc7)c65)c4)c3)n2)cc1
• InChI: InChI=1S/C53H33N5S/c1-4-14-34(15-5-1)51-54-52(35-16-6-2-7-17-35)56-53(55-51)38-20-12-18-36(30-38)37-19-13-23-40(31-37)58-47-33-49-45(41-24-10-11-25-48(41)59-49)32-44(47)42-26-27-46-43(50(42)58)28-29-57(46)39-21-8-3-9-22-39/h1-33H
• InChIKey: GWSJIEGRXBDICU-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 14-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-19-phenyl-10-thia-14,19-diazahexacyclo[11.10.0.03,11.04,9.015,23.016,20]tricosa-1(13),2,4,6,8,11,15(23),16(20),17,21-decaene?

The IUPAC name of 14-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-19-phenyl-10-thia-14,19-diazahexacyclo[11.10.0.03,11.04,9.015,23.016,20]tricosa-1(13),2,4,6,8,11,15(23),16(20),17,21-decaene (CID 90267665) is 14-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-19-phenyl-10-thia-14,19-diazahexacyclo[11.10.0.03,11.04,9.015,23.016,20]tricosa-1(13),2,4,6,8,11,15(23),16(20),17,21-decaene.

What is the SMILES notation for 14-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-19-phenyl-10-thia-14,19-diazahexacyclo[11.10.0.03,11.04,9.015,23.016,20]tricosa-1(13),2,4,6,8,11,15(23),16(20),17,21-decaene?

The canonical SMILES for 14-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-19-phenyl-10-thia-14,19-diazahexacyclo[11.10.0.03,11.04,9.015,23.016,20]tricosa-1(13),2,4,6,8,11,15(23),16(20),17,21-decaene is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cccc(-n5c6cc7sc8ccccc8c7cc6c6ccc7c(ccn7-c7ccccc7)c65)c4)c3)n2)cc1.

What is the InChIKey of 14-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-19-phenyl-10-thia-14,19-diazahexacyclo[11.10.0.03,11.04,9.015,23.016,20]tricosa-1(13),2,4,6,8,11,15(23),16(20),17,21-decaene?

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

What are the key properties of 14-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-19-phenyl-10-thia-14,19-diazahexacyclo[11.10.0.03,11.04,9.015,23.016,20]tricosa-1(13),2,4,6,8,11,15(23),16(20),17,21-decaene?

14-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-19-phenyl-10-thia-14,19-diazahexacyclo[11.10.0.03,11.04,9.015,23.016,20]tricosa-1(13),2,4,6,8,11,15(23),16(20),17,21-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 14-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-19-phenyl-10-thia-14,19-diazahexacyclo[11.10.0.03,11.04,9.015,23.016,20]tricosa-1(13),2,4,6,8,11,15(23),16(20),17,21-decaene is sourced from PubChem (CID 90267665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).