13,19-diphenyl-16-thia-1,5-diazahexacyclo[10.10.2.02,7.08,24.015,23.017,22]tetracosa-2(7),3,5,8,10,12(24),13,15(23),17(22),18,20-undecaene

C33H20N2S — CID 135280162

About 13,19-diphenyl-16-thia-1,5-diazahexacyclo[10.10.2.02,7.08,24.015,23.017,22]tetracosa-2(7),3,5,8,10,12(24),13,15(23),17(22),18,20-undecaene

13,19-diphenyl-16-thia-1,5-diazahexacyclo[10.10.2.02,7.08,24.015,23.017,22]tetracosa-2(7),3,5,8,10,12(24),13,15(23),17(22),18,20-undecaene (PubChem CID 135280162) has the molecular formula C33H20N2S and a molecular weight of 476.60 g/mol. Its IUPAC name is 13,19-diphenyl-16-thia-1,5-diazahexacyclo[10.10.2.02,7.08,24.015,23.017,22]tetracosa-2(7),3,5,8,10,12(24),13,15(23),17(22),18,20-undecaene.

Molecular Properties

• Compound Name: 13,19-diphenyl-16-thia-1,5-diazahexacyclo[10.10.2.02,7.08,24.015,23.017,22]tetracosa-2(7),3,5,8,10,12(24),13,15(23),17(22),18,20-undecaene
• PubChem CID: 135280162
• Molecular Formula: C33H20N2S
• Molecular Weight: 476.60 g/mol
• Exact Mass: 476.13
• IUPAC Name: 13,19-diphenyl-16-thia-1,5-diazahexacyclo[10.10.2.02,7.08,24.015,23.017,22]tetracosa-2(7),3,5,8,10,12(24),13,15(23),17(22),18,20-undecaene
• SMILES: c1ccc(-c2ccc3c(c2)sc2cc(-c4ccccc4)c4cccc5c6cnccc6n3-c2c45)cc1
• InChI: InChI=1S/C33H20N2S/c1-3-8-21(9-4-1)23-14-15-29-30(18-23)36-31-19-26(22-10-5-2-6-11-22)24-12-7-13-25-27-20-34-17-16-28(27)35(29)33(31)32(24)25/h1-20H
• InChIKey: PGARCVFPRHJCLG-UHFFFAOYSA-N
• XLogP: 9.32
• TPSA: 17.82 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.60
LogP ≤ 5	9.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 13,19-diphenyl-16-thia-1,5-diazahexacyclo[10.10.2.02,7.08,24.015,23.017,22]tetracosa-2(7),3,5,8,10,12(24),13,15(23),17(22),18,20-undecaene?

The IUPAC name of 13,19-diphenyl-16-thia-1,5-diazahexacyclo[10.10.2.02,7.08,24.015,23.017,22]tetracosa-2(7),3,5,8,10,12(24),13,15(23),17(22),18,20-undecaene (CID 135280162) is 13,19-diphenyl-16-thia-1,5-diazahexacyclo[10.10.2.02,7.08,24.015,23.017,22]tetracosa-2(7),3,5,8,10,12(24),13,15(23),17(22),18,20-undecaene.

What is the SMILES notation for 13,19-diphenyl-16-thia-1,5-diazahexacyclo[10.10.2.02,7.08,24.015,23.017,22]tetracosa-2(7),3,5,8,10,12(24),13,15(23),17(22),18,20-undecaene?

The canonical SMILES for 13,19-diphenyl-16-thia-1,5-diazahexacyclo[10.10.2.02,7.08,24.015,23.017,22]tetracosa-2(7),3,5,8,10,12(24),13,15(23),17(22),18,20-undecaene is c1ccc(-c2ccc3c(c2)sc2cc(-c4ccccc4)c4cccc5c6cnccc6n3-c2c45)cc1.

What is the InChIKey of 13,19-diphenyl-16-thia-1,5-diazahexacyclo[10.10.2.02,7.08,24.015,23.017,22]tetracosa-2(7),3,5,8,10,12(24),13,15(23),17(22),18,20-undecaene?

The InChIKey is PGARCVFPRHJCLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H20N2S/c1-3-8-21(9-4-1)23-14-15-29-30(18-23)36-31-19-26(22-10-5-2-6-11-22)24-12-7-13-25-27-20-34-17-16-28(27)35(29)33(31)32(24)25/h1-20H.

What are the key properties of 13,19-diphenyl-16-thia-1,5-diazahexacyclo[10.10.2.02,7.08,24.015,23.017,22]tetracosa-2(7),3,5,8,10,12(24),13,15(23),17(22),18,20-undecaene?

13,19-diphenyl-16-thia-1,5-diazahexacyclo[10.10.2.02,7.08,24.015,23.017,22]tetracosa-2(7),3,5,8,10,12(24),13,15(23),17(22),18,20-undecaene has a molecular weight of 476.60 g/mol, XLogP of 9.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 13,19-diphenyl-16-thia-1,5-diazahexacyclo[10.10.2.02,7.08,24.015,23.017,22]tetracosa-2(7),3,5,8,10,12(24),13,15(23),17(22),18,20-undecaene is sourced from PubChem (CID 135280162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).