16-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-thia-16-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene

C37H22N4S — CID 134224667

About 16-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-thia-16-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene

16-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-thia-16-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene (PubChem CID 134224667) has the molecular formula C37H22N4S and a molecular weight of 554.68 g/mol. Its IUPAC name is 16-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-thia-16-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene.

Molecular Properties

• Compound Name: 16-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-thia-16-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene
• PubChem CID: 134224667
• Molecular Formula: C37H22N4S
• Molecular Weight: 554.68 g/mol
• Exact Mass: 554.16
• IUPAC Name: 16-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-thia-16-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4cc5c(cc43)sc3cc4ccccc4cc35)n2)cc1
• InChI: InChI=1S/C37H22N4S/c1-3-11-23(12-4-1)35-38-36(24-13-5-2-6-14-24)40-37(39-35)41-31-18-10-9-17-27(31)28-21-30-29-19-25-15-7-8-16-26(25)20-33(29)42-34(30)22-32(28)41/h1-22H
• InChIKey: HHZVLEGRCUIYDA-UHFFFAOYSA-N
• XLogP: 9.82
• TPSA: 43.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.68
LogP ≤ 5	9.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 16-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-thia-16-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene?

The IUPAC name of 16-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-thia-16-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene (CID 134224667) is 16-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-thia-16-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene.

What is the SMILES notation for 16-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-thia-16-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene?

The canonical SMILES for 16-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-thia-16-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene is c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4cc5c(cc43)sc3cc4ccccc4cc35)n2)cc1.

What is the InChIKey of 16-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-thia-16-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene?

The InChIKey is HHZVLEGRCUIYDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H22N4S/c1-3-11-23(12-4-1)35-38-36(24-13-5-2-6-14-24)40-37(39-35)41-31-18-10-9-17-27(31)28-21-30-29-19-25-15-7-8-16-26(25)20-33(29)42-34(30)22-32(28)41/h1-22H.

What are the key properties of 16-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-thia-16-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene?

16-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-thia-16-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene has a molecular weight of 554.68 g/mol, XLogP of 9.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 16-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-thia-16-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene is sourced from PubChem (CID 134224667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).