24-thia-2-azaoctacyclo[19.11.0.02,10.04,9.011,20.013,18.023,31.025,30]dotriaconta-1(21),3,5,7,9,11,13,15,17,19,22,25,27,29,31-pentadecaene

C30H17NS — CID 139436175

About 24-thia-2-azaoctacyclo[19.11.0.02,10.04,9.011,20.013,18.023,31.025,30]dotriaconta-1(21),3,5,7,9,11,13,15,17,19,22,25,27,29,31-pentadecaene

24-thia-2-azaoctacyclo[19.11.0.02,10.04,9.011,20.013,18.023,31.025,30]dotriaconta-1(21),3,5,7,9,11,13,15,17,19,22,25,27,29,31-pentadecaene (PubChem CID 139436175) has the molecular formula C30H17NS and a molecular weight of 423.54 g/mol. Its IUPAC name is 24-thia-2-azaoctacyclo[19.11.0.02,10.04,9.011,20.013,18.023,31.025,30]dotriaconta-1(21),3,5,7,9,11,13,15,17,19,22,25,27,29,31-pentadecaene.

Molecular Properties

• Compound Name: 24-thia-2-azaoctacyclo[19.11.0.02,10.04,9.011,20.013,18.023,31.025,30]dotriaconta-1(21),3,5,7,9,11,13,15,17,19,22,25,27,29,31-pentadecaene
• PubChem CID: 139436175
• Molecular Formula: C30H17NS
• Molecular Weight: 423.54 g/mol
• Exact Mass: 423.11
• IUPAC Name: 24-thia-2-azaoctacyclo[19.11.0.02,10.04,9.011,20.013,18.023,31.025,30]dotriaconta-1(21),3,5,7,9,11,13,15,17,19,22,25,27,29,31-pentadecaene
• SMILES: c1ccc2cc3c(cc2c1)c1cc2sc4ccccc4c2cc1n1cc2ccccc2c31
• InChI: InChI=1S/C30H17NS/c1-2-8-19-14-26-23(13-18(19)7-1)24-16-29-25(22-11-5-6-12-28(22)32-29)15-27(24)31-17-20-9-3-4-10-21(20)30(26)31/h1-17H
• InChIKey: NZSZAMPGEYSEOS-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_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 24-thia-2-azaoctacyclo[19.11.0.02,10.04,9.011,20.013,18.023,31.025,30]dotriaconta-1(21),3,5,7,9,11,13,15,17,19,22,25,27,29,31-pentadecaene?

The IUPAC name of 24-thia-2-azaoctacyclo[19.11.0.02,10.04,9.011,20.013,18.023,31.025,30]dotriaconta-1(21),3,5,7,9,11,13,15,17,19,22,25,27,29,31-pentadecaene (CID 139436175) is 24-thia-2-azaoctacyclo[19.11.0.02,10.04,9.011,20.013,18.023,31.025,30]dotriaconta-1(21),3,5,7,9,11,13,15,17,19,22,25,27,29,31-pentadecaene.

What is the SMILES notation for 24-thia-2-azaoctacyclo[19.11.0.02,10.04,9.011,20.013,18.023,31.025,30]dotriaconta-1(21),3,5,7,9,11,13,15,17,19,22,25,27,29,31-pentadecaene?

The canonical SMILES for 24-thia-2-azaoctacyclo[19.11.0.02,10.04,9.011,20.013,18.023,31.025,30]dotriaconta-1(21),3,5,7,9,11,13,15,17,19,22,25,27,29,31-pentadecaene is c1ccc2cc3c(cc2c1)c1cc2sc4ccccc4c2cc1n1cc2ccccc2c31.

What is the InChIKey of 24-thia-2-azaoctacyclo[19.11.0.02,10.04,9.011,20.013,18.023,31.025,30]dotriaconta-1(21),3,5,7,9,11,13,15,17,19,22,25,27,29,31-pentadecaene?

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

What are the key properties of 24-thia-2-azaoctacyclo[19.11.0.02,10.04,9.011,20.013,18.023,31.025,30]dotriaconta-1(21),3,5,7,9,11,13,15,17,19,22,25,27,29,31-pentadecaene?

24-thia-2-azaoctacyclo[19.11.0.02,10.04,9.011,20.013,18.023,31.025,30]dotriaconta-1(21),3,5,7,9,11,13,15,17,19,22,25,27,29,31-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[19.11.0.02,10.04,9.011,20.013,18.023,31.025,30]dotriaconta-1(21),3,5,7,9,11,13,15,17,19,22,25,27,29,31-pentadecaene is sourced from PubChem (CID 139436175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).