31-phenyl-26-thia-5,8,31-triazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.019,27.020,25]hentriaconta-1(17),2,4,6,9,11,13,15,18(30),19(27),20,22,24,28-tetradecaene

C33H19N3S — CID 140956564

About 31-phenyl-26-thia-5,8,31-triazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.019,27.020,25]hentriaconta-1(17),2,4,6,9,11,13,15,18(30),19(27),20,22,24,28-tetradecaene

31-phenyl-26-thia-5,8,31-triazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.019,27.020,25]hentriaconta-1(17),2,4,6,9,11,13,15,18(30),19(27),20,22,24,28-tetradecaene (PubChem CID 140956564) has the molecular formula C33H19N3S and a molecular weight of 489.60 g/mol. Its IUPAC name is 31-phenyl-26-thia-5,8,31-triazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.019,27.020,25]hentriaconta-1(17),2,4,6,9,11,13,15,18(30),19(27),20,22,24,28-tetradecaene.

Molecular Properties

• Compound Name: 31-phenyl-26-thia-5,8,31-triazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.019,27.020,25]hentriaconta-1(17),2,4,6,9,11,13,15,18(30),19(27),20,22,24,28-tetradecaene
• PubChem CID: 140956564
• Molecular Formula: C33H19N3S
• Molecular Weight: 489.60 g/mol
• Exact Mass: 489.13
• IUPAC Name: 31-phenyl-26-thia-5,8,31-triazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.019,27.020,25]hentriaconta-1(17),2,4,6,9,11,13,15,18(30),19(27),20,22,24,28-tetradecaene
• SMILES: c1ccc(-n2c3cc4c(cc3c3c5c(ccc32)sc2ccccc25)c2ccccc2n2ccnc42)cc1
• InChI: InChI=1S/C33H19N3S/c1-2-8-20(9-3-1)36-27-14-15-30-32(22-11-5-7-13-29(22)37-30)31(27)25-18-23-21-10-4-6-12-26(21)35-17-16-34-33(35)24(23)19-28(25)36/h1-19H
• InChIKey: IJEFDKBQEUNCFI-UHFFFAOYSA-N
• XLogP: 9.11
• TPSA: 22.23 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.60
LogP ≤ 5	9.11
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 31-phenyl-26-thia-5,8,31-triazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.019,27.020,25]hentriaconta-1(17),2,4,6,9,11,13,15,18(30),19(27),20,22,24,28-tetradecaene?

The IUPAC name of 31-phenyl-26-thia-5,8,31-triazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.019,27.020,25]hentriaconta-1(17),2,4,6,9,11,13,15,18(30),19(27),20,22,24,28-tetradecaene (CID 140956564) is 31-phenyl-26-thia-5,8,31-triazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.019,27.020,25]hentriaconta-1(17),2,4,6,9,11,13,15,18(30),19(27),20,22,24,28-tetradecaene.

What is the SMILES notation for 31-phenyl-26-thia-5,8,31-triazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.019,27.020,25]hentriaconta-1(17),2,4,6,9,11,13,15,18(30),19(27),20,22,24,28-tetradecaene?

The canonical SMILES for 31-phenyl-26-thia-5,8,31-triazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.019,27.020,25]hentriaconta-1(17),2,4,6,9,11,13,15,18(30),19(27),20,22,24,28-tetradecaene is c1ccc(-n2c3cc4c(cc3c3c5c(ccc32)sc2ccccc25)c2ccccc2n2ccnc42)cc1.

What is the InChIKey of 31-phenyl-26-thia-5,8,31-triazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.019,27.020,25]hentriaconta-1(17),2,4,6,9,11,13,15,18(30),19(27),20,22,24,28-tetradecaene?

The InChIKey is IJEFDKBQEUNCFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H19N3S/c1-2-8-20(9-3-1)36-27-14-15-30-32(22-11-5-7-13-29(22)37-30)31(27)25-18-23-21-10-4-6-12-26(21)35-17-16-34-33(35)24(23)19-28(25)36/h1-19H.

What are the key properties of 31-phenyl-26-thia-5,8,31-triazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.019,27.020,25]hentriaconta-1(17),2,4,6,9,11,13,15,18(30),19(27),20,22,24,28-tetradecaene?

31-phenyl-26-thia-5,8,31-triazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.019,27.020,25]hentriaconta-1(17),2,4,6,9,11,13,15,18(30),19(27),20,22,24,28-tetradecaene has a molecular weight of 489.60 g/mol, XLogP of 9.11, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 31-phenyl-26-thia-5,8,31-triazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.019,27.020,25]hentriaconta-1(17),2,4,6,9,11,13,15,18(30),19(27),20,22,24,28-tetradecaene is sourced from PubChem (CID 140956564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).