22-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18-naphthalen-2-yl-10-thia-22-azahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1,3(11),4,6,8,12,14,16(21),17,19,23-undecaene

C53H32N4S — CID 118668002

About 22-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18-naphthalen-2-yl-10-thia-22-azahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1,3(11),4,6,8,12,14,16(21),17,19,23-undecaene

22-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18-naphthalen-2-yl-10-thia-22-azahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1,3(11),4,6,8,12,14,16(21),17,19,23-undecaene (PubChem CID 118668002) has the molecular formula C53H32N4S and a molecular weight of 756.93 g/mol. Its IUPAC name is 22-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18-naphthalen-2-yl-10-thia-22-azahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1,3(11),4,6,8,12,14,16(21),17,19,23-undecaene.

Molecular Properties

• Compound Name: 22-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18-naphthalen-2-yl-10-thia-22-azahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1,3(11),4,6,8,12,14,16(21),17,19,23-undecaene
• PubChem CID: 118668002
• Molecular Formula: C53H32N4S
• Molecular Weight: 756.93 g/mol
• Exact Mass: 756.23
• IUPAC Name: 22-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18-naphthalen-2-yl-10-thia-22-azahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1,3(11),4,6,8,12,14,16(21),17,19,23-undecaene
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5ccc(-c6ccc7ccccc7c6)cc5c5cc6cc7sc8ccccc8c7cc6cc54)cc3)n2)cc1
• InChI: InChI=1S/C53H32N4S/c1-3-12-34(13-4-1)51-54-52(35-14-5-2-6-15-35)56-53(55-51)36-21-24-42(25-22-36)57-47-26-23-39(38-20-19-33-11-7-8-16-37(33)27-38)28-44(47)45-29-41-32-50-46(30-40(41)31-48(45)57)43-17-9-10-18-49(43)58-50/h1-32H
• InChIKey: DNNQNVAGVFOUNL-UHFFFAOYSA-N
• XLogP: 14.31
• TPSA: 43.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.93
LogP ≤ 5	14.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 22-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18-naphthalen-2-yl-10-thia-22-azahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1,3(11),4,6,8,12,14,16(21),17,19,23-undecaene?

The IUPAC name of 22-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18-naphthalen-2-yl-10-thia-22-azahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1,3(11),4,6,8,12,14,16(21),17,19,23-undecaene (CID 118668002) is 22-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18-naphthalen-2-yl-10-thia-22-azahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1,3(11),4,6,8,12,14,16(21),17,19,23-undecaene.

What is the SMILES notation for 22-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18-naphthalen-2-yl-10-thia-22-azahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1,3(11),4,6,8,12,14,16(21),17,19,23-undecaene?

The canonical SMILES for 22-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18-naphthalen-2-yl-10-thia-22-azahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1,3(11),4,6,8,12,14,16(21),17,19,23-undecaene is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5ccc(-c6ccc7ccccc7c6)cc5c5cc6cc7sc8ccccc8c7cc6cc54)cc3)n2)cc1.

What is the InChIKey of 22-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18-naphthalen-2-yl-10-thia-22-azahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1,3(11),4,6,8,12,14,16(21),17,19,23-undecaene?

The InChIKey is DNNQNVAGVFOUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H32N4S/c1-3-12-34(13-4-1)51-54-52(35-14-5-2-6-15-35)56-53(55-51)36-21-24-42(25-22-36)57-47-26-23-39(38-20-19-33-11-7-8-16-37(33)27-38)28-44(47)45-29-41-32-50-46(30-40(41)31-48(45)57)43-17-9-10-18-49(43)58-50/h1-32H.

What are the key properties of 22-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18-naphthalen-2-yl-10-thia-22-azahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1,3(11),4,6,8,12,14,16(21),17,19,23-undecaene?

22-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18-naphthalen-2-yl-10-thia-22-azahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1,3(11),4,6,8,12,14,16(21),17,19,23-undecaene has a molecular weight of 756.93 g/mol, XLogP of 14.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 22-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18-naphthalen-2-yl-10-thia-22-azahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1,3(11),4,6,8,12,14,16(21),17,19,23-undecaene is sourced from PubChem (CID 118668002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).