28-phenyl-20-thia-2,9,28-triazanonacyclo[22.11.0.02,10.03,8.011,23.013,21.014,19.027,35.029,34]pentatriaconta-1(24),3,5,7,9,11(23),12,14,16,18,21,25,27(35),29,31,33-hexadecaene

C37H21N3S — CID 140956783

About 28-phenyl-20-thia-2,9,28-triazanonacyclo[22.11.0.02,10.03,8.011,23.013,21.014,19.027,35.029,34]pentatriaconta-1(24),3,5,7,9,11(23),12,14,16,18,21,25,27(35),29,31,33-hexadecaene

28-phenyl-20-thia-2,9,28-triazanonacyclo[22.11.0.02,10.03,8.011,23.013,21.014,19.027,35.029,34]pentatriaconta-1(24),3,5,7,9,11(23),12,14,16,18,21,25,27(35),29,31,33-hexadecaene (PubChem CID 140956783) has the molecular formula C37H21N3S and a molecular weight of 539.66 g/mol. Its IUPAC name is 28-phenyl-20-thia-2,9,28-triazanonacyclo[22.11.0.02,10.03,8.011,23.013,21.014,19.027,35.029,34]pentatriaconta-1(24),3,5,7,9,11(23),12,14,16,18,21,25,27(35),29,31,33-hexadecaene.

Molecular Properties

• Compound Name: 28-phenyl-20-thia-2,9,28-triazanonacyclo[22.11.0.02,10.03,8.011,23.013,21.014,19.027,35.029,34]pentatriaconta-1(24),3,5,7,9,11(23),12,14,16,18,21,25,27(35),29,31,33-hexadecaene
• PubChem CID: 140956783
• Molecular Formula: C37H21N3S
• Molecular Weight: 539.66 g/mol
• Exact Mass: 539.15
• IUPAC Name: 28-phenyl-20-thia-2,9,28-triazanonacyclo[22.11.0.02,10.03,8.011,23.013,21.014,19.027,35.029,34]pentatriaconta-1(24),3,5,7,9,11(23),12,14,16,18,21,25,27(35),29,31,33-hexadecaene
• SMILES: c1ccc(-n2c3ccccc3c3c2ccc2c4cc5sc6ccccc6c5cc4c4nc5ccccc5n4c23)cc1
• InChI: InChI=1S/C37H21N3S/c1-2-10-22(11-3-1)39-30-15-7-4-13-25(30)35-32(39)19-18-24-26-21-34-27(23-12-5-9-17-33(23)41-34)20-28(26)37-38-29-14-6-8-16-31(29)40(37)36(24)35/h1-21H
• InChIKey: MDPIHAHYPAWQOX-UHFFFAOYSA-N
• XLogP: 10.26
• TPSA: 22.23 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.66
LogP ≤ 5	10.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 28-phenyl-20-thia-2,9,28-triazanonacyclo[22.11.0.02,10.03,8.011,23.013,21.014,19.027,35.029,34]pentatriaconta-1(24),3,5,7,9,11(23),12,14,16,18,21,25,27(35),29,31,33-hexadecaene?

The IUPAC name of 28-phenyl-20-thia-2,9,28-triazanonacyclo[22.11.0.02,10.03,8.011,23.013,21.014,19.027,35.029,34]pentatriaconta-1(24),3,5,7,9,11(23),12,14,16,18,21,25,27(35),29,31,33-hexadecaene (CID 140956783) is 28-phenyl-20-thia-2,9,28-triazanonacyclo[22.11.0.02,10.03,8.011,23.013,21.014,19.027,35.029,34]pentatriaconta-1(24),3,5,7,9,11(23),12,14,16,18,21,25,27(35),29,31,33-hexadecaene.

What is the SMILES notation for 28-phenyl-20-thia-2,9,28-triazanonacyclo[22.11.0.02,10.03,8.011,23.013,21.014,19.027,35.029,34]pentatriaconta-1(24),3,5,7,9,11(23),12,14,16,18,21,25,27(35),29,31,33-hexadecaene?

The canonical SMILES for 28-phenyl-20-thia-2,9,28-triazanonacyclo[22.11.0.02,10.03,8.011,23.013,21.014,19.027,35.029,34]pentatriaconta-1(24),3,5,7,9,11(23),12,14,16,18,21,25,27(35),29,31,33-hexadecaene is c1ccc(-n2c3ccccc3c3c2ccc2c4cc5sc6ccccc6c5cc4c4nc5ccccc5n4c23)cc1.

What is the InChIKey of 28-phenyl-20-thia-2,9,28-triazanonacyclo[22.11.0.02,10.03,8.011,23.013,21.014,19.027,35.029,34]pentatriaconta-1(24),3,5,7,9,11(23),12,14,16,18,21,25,27(35),29,31,33-hexadecaene?

The InChIKey is MDPIHAHYPAWQOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H21N3S/c1-2-10-22(11-3-1)39-30-15-7-4-13-25(30)35-32(39)19-18-24-26-21-34-27(23-12-5-9-17-33(23)41-34)20-28(26)37-38-29-14-6-8-16-31(29)40(37)36(24)35/h1-21H.

What are the key properties of 28-phenyl-20-thia-2,9,28-triazanonacyclo[22.11.0.02,10.03,8.011,23.013,21.014,19.027,35.029,34]pentatriaconta-1(24),3,5,7,9,11(23),12,14,16,18,21,25,27(35),29,31,33-hexadecaene?

28-phenyl-20-thia-2,9,28-triazanonacyclo[22.11.0.02,10.03,8.011,23.013,21.014,19.027,35.029,34]pentatriaconta-1(24),3,5,7,9,11(23),12,14,16,18,21,25,27(35),29,31,33-hexadecaene has a molecular weight of 539.66 g/mol, XLogP of 10.26, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 28-phenyl-20-thia-2,9,28-triazanonacyclo[22.11.0.02,10.03,8.011,23.013,21.014,19.027,35.029,34]pentatriaconta-1(24),3,5,7,9,11(23),12,14,16,18,21,25,27(35),29,31,33-hexadecaene is sourced from PubChem (CID 140956783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).