26-phenyl-4-thia-15,22,26-triazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.016,21.025,33.027,32]pentatriaconta-1(24),2(14),3(11),5,7,9,12,16,18,20,22,25(33),27,29,31,34-hexadecaene

C37H21N3S — CID 140956761

About 26-phenyl-4-thia-15,22,26-triazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.016,21.025,33.027,32]pentatriaconta-1(24),2(14),3(11),5,7,9,12,16,18,20,22,25(33),27,29,31,34-hexadecaene

26-phenyl-4-thia-15,22,26-triazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.016,21.025,33.027,32]pentatriaconta-1(24),2(14),3(11),5,7,9,12,16,18,20,22,25(33),27,29,31,34-hexadecaene (PubChem CID 140956761) has the molecular formula C37H21N3S and a molecular weight of 539.66 g/mol. Its IUPAC name is 26-phenyl-4-thia-15,22,26-triazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.016,21.025,33.027,32]pentatriaconta-1(24),2(14),3(11),5,7,9,12,16,18,20,22,25(33),27,29,31,34-hexadecaene.

Molecular Properties

• Compound Name: 26-phenyl-4-thia-15,22,26-triazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.016,21.025,33.027,32]pentatriaconta-1(24),2(14),3(11),5,7,9,12,16,18,20,22,25(33),27,29,31,34-hexadecaene
• PubChem CID: 140956761
• Molecular Formula: C37H21N3S
• Molecular Weight: 539.66 g/mol
• Exact Mass: 539.15
• IUPAC Name: 26-phenyl-4-thia-15,22,26-triazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.016,21.025,33.027,32]pentatriaconta-1(24),2(14),3(11),5,7,9,12,16,18,20,22,25(33),27,29,31,34-hexadecaene
• SMILES: c1ccc(-n2c3ccccc3c3ccc4c5c6sc7ccccc7c6ccc5n5c6ccccc6nc5c4c32)cc1
• InChI: InChI=1S/C37H21N3S/c1-2-10-22(11-3-1)39-29-15-7-4-12-23(29)25-18-19-27-33-31(21-20-26-24-13-5-9-17-32(24)41-36(26)33)40-30-16-8-6-14-28(30)38-37(40)34(27)35(25)39/h1-21H
• InChIKey: VBYXNGVXDIESGP-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 26-phenyl-4-thia-15,22,26-triazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.016,21.025,33.027,32]pentatriaconta-1(24),2(14),3(11),5,7,9,12,16,18,20,22,25(33),27,29,31,34-hexadecaene?

The IUPAC name of 26-phenyl-4-thia-15,22,26-triazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.016,21.025,33.027,32]pentatriaconta-1(24),2(14),3(11),5,7,9,12,16,18,20,22,25(33),27,29,31,34-hexadecaene (CID 140956761) is 26-phenyl-4-thia-15,22,26-triazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.016,21.025,33.027,32]pentatriaconta-1(24),2(14),3(11),5,7,9,12,16,18,20,22,25(33),27,29,31,34-hexadecaene.

What is the SMILES notation for 26-phenyl-4-thia-15,22,26-triazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.016,21.025,33.027,32]pentatriaconta-1(24),2(14),3(11),5,7,9,12,16,18,20,22,25(33),27,29,31,34-hexadecaene?

The canonical SMILES for 26-phenyl-4-thia-15,22,26-triazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.016,21.025,33.027,32]pentatriaconta-1(24),2(14),3(11),5,7,9,12,16,18,20,22,25(33),27,29,31,34-hexadecaene is c1ccc(-n2c3ccccc3c3ccc4c5c6sc7ccccc7c6ccc5n5c6ccccc6nc5c4c32)cc1.

What is the InChIKey of 26-phenyl-4-thia-15,22,26-triazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.016,21.025,33.027,32]pentatriaconta-1(24),2(14),3(11),5,7,9,12,16,18,20,22,25(33),27,29,31,34-hexadecaene?

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

What are the key properties of 26-phenyl-4-thia-15,22,26-triazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.016,21.025,33.027,32]pentatriaconta-1(24),2(14),3(11),5,7,9,12,16,18,20,22,25(33),27,29,31,34-hexadecaene?

26-phenyl-4-thia-15,22,26-triazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.016,21.025,33.027,32]pentatriaconta-1(24),2(14),3(11),5,7,9,12,16,18,20,22,25(33),27,29,31,34-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 26-phenyl-4-thia-15,22,26-triazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.016,21.025,33.027,32]pentatriaconta-1(24),2(14),3(11),5,7,9,12,16,18,20,22,25(33),27,29,31,34-hexadecaene is sourced from PubChem (CID 140956761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).