24-thia-2-azaoctacyclo[19.11.0.02,10.04,9.011,20.012,17.023,31.025,30]dotriaconta-1(21),3,5,7,9,11(20),12,14,16,18,22,25,27,29,31-pentadecaene

C30H17NS — CID 139436130

About 24-thia-2-azaoctacyclo[19.11.0.02,10.04,9.011,20.012,17.023,31.025,30]dotriaconta-1(21),3,5,7,9,11(20),12,14,16,18,22,25,27,29,31-pentadecaene

24-thia-2-azaoctacyclo[19.11.0.02,10.04,9.011,20.012,17.023,31.025,30]dotriaconta-1(21),3,5,7,9,11(20),12,14,16,18,22,25,27,29,31-pentadecaene (PubChem CID 139436130) has the molecular formula C30H17NS and a molecular weight of 423.54 g/mol. Its IUPAC name is 24-thia-2-azaoctacyclo[19.11.0.02,10.04,9.011,20.012,17.023,31.025,30]dotriaconta-1(21),3,5,7,9,11(20),12,14,16,18,22,25,27,29,31-pentadecaene.

Molecular Properties

• Compound Name: 24-thia-2-azaoctacyclo[19.11.0.02,10.04,9.011,20.012,17.023,31.025,30]dotriaconta-1(21),3,5,7,9,11(20),12,14,16,18,22,25,27,29,31-pentadecaene
• PubChem CID: 139436130
• Molecular Formula: C30H17NS
• Molecular Weight: 423.54 g/mol
• Exact Mass: 423.11
• IUPAC Name: 24-thia-2-azaoctacyclo[19.11.0.02,10.04,9.011,20.012,17.023,31.025,30]dotriaconta-1(21),3,5,7,9,11(20),12,14,16,18,22,25,27,29,31-pentadecaene
• SMILES: c1ccc2c(c1)ccc1c3cc4sc5ccccc5c4cc3n3cc4ccccc4c3c21
• InChI: InChI=1S/C30H17NS/c1-3-9-20-18(7-1)13-14-23-24-16-28-25(22-11-5-6-12-27(22)32-28)15-26(24)31-17-19-8-2-4-10-21(19)30(31)29(20)23/h1-17H
• InChIKey: SJVGYDHTAPCQQJ-UHFFFAOYSA-N
• XLogP: 8.92
• TPSA: 4.41 Ų
• H-Bond Acceptors: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.54
LogP ≤ 5	8.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 24-thia-2-azaoctacyclo[19.11.0.02,10.04,9.011,20.012,17.023,31.025,30]dotriaconta-1(21),3,5,7,9,11(20),12,14,16,18,22,25,27,29,31-pentadecaene?

The IUPAC name of 24-thia-2-azaoctacyclo[19.11.0.02,10.04,9.011,20.012,17.023,31.025,30]dotriaconta-1(21),3,5,7,9,11(20),12,14,16,18,22,25,27,29,31-pentadecaene (CID 139436130) is 24-thia-2-azaoctacyclo[19.11.0.02,10.04,9.011,20.012,17.023,31.025,30]dotriaconta-1(21),3,5,7,9,11(20),12,14,16,18,22,25,27,29,31-pentadecaene.

What is the SMILES notation for 24-thia-2-azaoctacyclo[19.11.0.02,10.04,9.011,20.012,17.023,31.025,30]dotriaconta-1(21),3,5,7,9,11(20),12,14,16,18,22,25,27,29,31-pentadecaene?

The canonical SMILES for 24-thia-2-azaoctacyclo[19.11.0.02,10.04,9.011,20.012,17.023,31.025,30]dotriaconta-1(21),3,5,7,9,11(20),12,14,16,18,22,25,27,29,31-pentadecaene is c1ccc2c(c1)ccc1c3cc4sc5ccccc5c4cc3n3cc4ccccc4c3c21.

What is the InChIKey of 24-thia-2-azaoctacyclo[19.11.0.02,10.04,9.011,20.012,17.023,31.025,30]dotriaconta-1(21),3,5,7,9,11(20),12,14,16,18,22,25,27,29,31-pentadecaene?

The InChIKey is SJVGYDHTAPCQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H17NS/c1-3-9-20-18(7-1)13-14-23-24-16-28-25(22-11-5-6-12-27(22)32-28)15-26(24)31-17-19-8-2-4-10-21(19)30(31)29(20)23/h1-17H.

What are the key properties of 24-thia-2-azaoctacyclo[19.11.0.02,10.04,9.011,20.012,17.023,31.025,30]dotriaconta-1(21),3,5,7,9,11(20),12,14,16,18,22,25,27,29,31-pentadecaene?

24-thia-2-azaoctacyclo[19.11.0.02,10.04,9.011,20.012,17.023,31.025,30]dotriaconta-1(21),3,5,7,9,11(20),12,14,16,18,22,25,27,29,31-pentadecaene has a molecular weight of 423.54 g/mol, XLogP of 8.92, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 24-thia-2-azaoctacyclo[19.11.0.02,10.04,9.011,20.012,17.023,31.025,30]dotriaconta-1(21),3,5,7,9,11(20),12,14,16,18,22,25,27,29,31-pentadecaene is sourced from PubChem (CID 139436130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).