5-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(9),5,7,11,13,15,17,20(29),23,25-dodecaene

C32H21N3S — CID 144984555

About 5-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(9),5,7,11,13,15,17,20(29),23,25-dodecaene

5-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(9),5,7,11,13,15,17,20(29),23,25-dodecaene (PubChem CID 144984555) has the molecular formula C32H21N3S and a molecular weight of 479.61 g/mol. Its IUPAC name is 5-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(9),5,7,11,13,15,17,20(29),23,25-dodecaene.

Molecular Properties

• Compound Name: 5-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(9),5,7,11,13,15,17,20(29),23,25-dodecaene
• PubChem CID: 144984555
• Molecular Formula: C32H21N3S
• Molecular Weight: 479.61 g/mol
• Exact Mass: 479.15
• IUPAC Name: 5-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(9),5,7,11,13,15,17,20(29),23,25-dodecaene
• SMILES: C1=CC2Nc3c(n4c5ccccc5c5cc6c7cccc(-c8ccccc8)c7sc6c3c54)NC2C=C1
• InChI: InChI=1S/C32H21N3S/c1-2-9-18(10-3-1)19-12-8-13-21-23-17-22-20-11-4-7-16-26(20)35-29(22)27(31(23)36-30(19)21)28-32(35)34-25-15-6-5-14-24(25)33-28/h1-17,24-25,33-34H
• InChIKey: QAJFEYJLTHFFIN-UHFFFAOYSA-N
• XLogP: 8.42
• TPSA: 28.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.61
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-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(9),5,7,11,13,15,17,20(29),23,25-dodecaene?

The IUPAC name of 5-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(9),5,7,11,13,15,17,20(29),23,25-dodecaene (CID 144984555) is 5-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(9),5,7,11,13,15,17,20(29),23,25-dodecaene.

What is the SMILES notation for 5-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(9),5,7,11,13,15,17,20(29),23,25-dodecaene?

The canonical SMILES for 5-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(9),5,7,11,13,15,17,20(29),23,25-dodecaene is C1=CC2Nc3c(n4c5ccccc5c5cc6c7cccc(-c8ccccc8)c7sc6c3c54)NC2C=C1.

What is the InChIKey of 5-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(9),5,7,11,13,15,17,20(29),23,25-dodecaene?

The InChIKey is QAJFEYJLTHFFIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21N3S/c1-2-9-18(10-3-1)19-12-8-13-21-23-17-22-20-11-4-7-16-26(20)35-29(22)27(31(23)36-30(19)21)28-32(35)34-25-15-6-5-14-24(25)33-28/h1-17,24-25,33-34H.

What are the key properties of 5-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(9),5,7,11,13,15,17,20(29),23,25-dodecaene?

5-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(9),5,7,11,13,15,17,20(29),23,25-dodecaene has a molecular weight of 479.61 g/mol, XLogP of 8.42, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-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(9),5,7,11,13,15,17,20(29),23,25-dodecaene is sourced from PubChem (CID 144984555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).