7-phenyl-3,10,17-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4(9),5,7,11,13,15,19,21,23-undecaene-18-thione

C28H17N3S — CID 165126097

About 7-phenyl-3,10,17-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4(9),5,7,11,13,15,19,21,23-undecaene-18-thione

7-phenyl-3,10,17-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4(9),5,7,11,13,15,19,21,23-undecaene-18-thione (PubChem CID 165126097) has the molecular formula C28H17N3S and a molecular weight of 427.53 g/mol. Its IUPAC name is 7-phenyl-3,10,17-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4(9),5,7,11,13,15,19,21,23-undecaene-18-thione.

Molecular Properties

• Compound Name: 7-phenyl-3,10,17-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4(9),5,7,11,13,15,19,21,23-undecaene-18-thione
• PubChem CID: 165126097
• Molecular Formula: C28H17N3S
• Molecular Weight: 427.53 g/mol
• Exact Mass: 427.11
• IUPAC Name: 7-phenyl-3,10,17-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4(9),5,7,11,13,15,19,21,23-undecaene-18-thione
• SMILES: S=c1c2ccccc2cc2c3nc4ccc(-c5ccccc5)cc4n3c3ccccc3n12
• InChI: InChI=1S/C28H17N3S/c32-28-21-11-5-4-10-20(21)17-26-27-29-22-15-14-19(18-8-2-1-3-9-18)16-25(22)30(27)23-12-6-7-13-24(23)31(26)28/h1-17H
• InChIKey: XFGMEQWNWRYIQY-UHFFFAOYSA-N
• XLogP: 7.44
• TPSA: 21.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.53
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-phenyl-3,10,17-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4(9),5,7,11,13,15,19,21,23-undecaene-18-thione?

The IUPAC name of 7-phenyl-3,10,17-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4(9),5,7,11,13,15,19,21,23-undecaene-18-thione (CID 165126097) is 7-phenyl-3,10,17-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4(9),5,7,11,13,15,19,21,23-undecaene-18-thione.

What is the SMILES notation for 7-phenyl-3,10,17-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4(9),5,7,11,13,15,19,21,23-undecaene-18-thione?

The canonical SMILES for 7-phenyl-3,10,17-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4(9),5,7,11,13,15,19,21,23-undecaene-18-thione is S=c1c2ccccc2cc2c3nc4ccc(-c5ccccc5)cc4n3c3ccccc3n12.

What is the InChIKey of 7-phenyl-3,10,17-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4(9),5,7,11,13,15,19,21,23-undecaene-18-thione?

The InChIKey is XFGMEQWNWRYIQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17N3S/c32-28-21-11-5-4-10-20(21)17-26-27-29-22-15-14-19(18-8-2-1-3-9-18)16-25(22)30(27)23-12-6-7-13-24(23)31(26)28/h1-17H.

What are the key properties of 7-phenyl-3,10,17-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4(9),5,7,11,13,15,19,21,23-undecaene-18-thione?

7-phenyl-3,10,17-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4(9),5,7,11,13,15,19,21,23-undecaene-18-thione has a molecular weight of 427.53 g/mol, XLogP of 7.44, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-phenyl-3,10,17-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4(9),5,7,11,13,15,19,21,23-undecaene-18-thione is sourced from PubChem (CID 165126097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).