25-phenyl-3-thia-19,21,28-triazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22(27),23,25,28-tetradecaene

C32H17N3S — CID 118615371

About 25-phenyl-3-thia-19,21,28-triazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22(27),23,25,28-tetradecaene

25-phenyl-3-thia-19,21,28-triazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22(27),23,25,28-tetradecaene (PubChem CID 118615371) has the molecular formula C32H17N3S and a molecular weight of 475.58 g/mol. Its IUPAC name is 25-phenyl-3-thia-19,21,28-triazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22(27),23,25,28-tetradecaene.

Molecular Properties

• Compound Name: 25-phenyl-3-thia-19,21,28-triazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22(27),23,25,28-tetradecaene
• PubChem CID: 118615371
• Molecular Formula: C32H17N3S
• Molecular Weight: 475.58 g/mol
• Exact Mass: 475.11
• IUPAC Name: 25-phenyl-3-thia-19,21,28-triazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22(27),23,25,28-tetradecaene
• SMILES: c1ccc(-c2ccc3nc4c(nc3c2)c2c3sc5ccccc5c3cc3c5ccccc5n4c32)cc1
• InChI: InChI=1S/C32H17N3S/c1-2-8-18(9-3-1)19-14-15-24-25(16-19)33-29-28-30-22(17-23-21-11-5-7-13-27(21)36-31(23)28)20-10-4-6-12-26(20)35(30)32(29)34-24/h1-17H
• InChIKey: QSWGYVUZYPKKKP-UHFFFAOYSA-N
• XLogP: 8.81
• TPSA: 30.19 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.58
LogP ≤ 5	8.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 25-phenyl-3-thia-19,21,28-triazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22(27),23,25,28-tetradecaene?

The IUPAC name of 25-phenyl-3-thia-19,21,28-triazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22(27),23,25,28-tetradecaene (CID 118615371) is 25-phenyl-3-thia-19,21,28-triazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22(27),23,25,28-tetradecaene.

What is the SMILES notation for 25-phenyl-3-thia-19,21,28-triazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22(27),23,25,28-tetradecaene?

The canonical SMILES for 25-phenyl-3-thia-19,21,28-triazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22(27),23,25,28-tetradecaene is c1ccc(-c2ccc3nc4c(nc3c2)c2c3sc5ccccc5c3cc3c5ccccc5n4c32)cc1.

What is the InChIKey of 25-phenyl-3-thia-19,21,28-triazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22(27),23,25,28-tetradecaene?

The InChIKey is QSWGYVUZYPKKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H17N3S/c1-2-8-18(9-3-1)19-14-15-24-25(16-19)33-29-28-30-22(17-23-21-11-5-7-13-27(21)36-31(23)28)20-10-4-6-12-26(20)35(30)32(29)34-24/h1-17H.

What are the key properties of 25-phenyl-3-thia-19,21,28-triazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22(27),23,25,28-tetradecaene?

25-phenyl-3-thia-19,21,28-triazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22(27),23,25,28-tetradecaene has a molecular weight of 475.58 g/mol, XLogP of 8.81, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 25-phenyl-3-thia-19,21,28-triazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22(27),23,25,28-tetradecaene is sourced from PubChem (CID 118615371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).