14-thia-10-azanonacyclo[22.12.0.02,10.03,8.011,23.013,21.015,20.025,30.031,36]hexatriaconta-1(24),2,4,6,8,11(23),12,15,17,19,21,25,27,29,31,33,35-heptadecaene

C34H19NS — CID 139436572

About 14-thia-10-azanonacyclo[22.12.0.02,10.03,8.011,23.013,21.015,20.025,30.031,36]hexatriaconta-1(24),2,4,6,8,11(23),12,15,17,19,21,25,27,29,31,33,35-heptadecaene

14-thia-10-azanonacyclo[22.12.0.02,10.03,8.011,23.013,21.015,20.025,30.031,36]hexatriaconta-1(24),2,4,6,8,11(23),12,15,17,19,21,25,27,29,31,33,35-heptadecaene (PubChem CID 139436572) has the molecular formula C34H19NS and a molecular weight of 473.60 g/mol. Its IUPAC name is 14-thia-10-azanonacyclo[22.12.0.02,10.03,8.011,23.013,21.015,20.025,30.031,36]hexatriaconta-1(24),2,4,6,8,11(23),12,15,17,19,21,25,27,29,31,33,35-heptadecaene.

Molecular Properties

• Compound Name: 14-thia-10-azanonacyclo[22.12.0.02,10.03,8.011,23.013,21.015,20.025,30.031,36]hexatriaconta-1(24),2,4,6,8,11(23),12,15,17,19,21,25,27,29,31,33,35-heptadecaene
• PubChem CID: 139436572
• Molecular Formula: C34H19NS
• Molecular Weight: 473.60 g/mol
• Exact Mass: 473.12
• IUPAC Name: 14-thia-10-azanonacyclo[22.12.0.02,10.03,8.011,23.013,21.015,20.025,30.031,36]hexatriaconta-1(24),2,4,6,8,11(23),12,15,17,19,21,25,27,29,31,33,35-heptadecaene
• SMILES: c1ccc2c(c1)cn1c3cc4sc5ccccc5c4cc3c3c4ccccc4c4ccccc4c3c21
• InChI: InChI=1S/C34H19NS/c1-2-10-21-20(9-1)19-35-29-18-31-27(24-13-7-8-16-30(24)36-31)17-28(29)32-25-14-5-3-11-22(25)23-12-4-6-15-26(23)33(32)34(21)35/h1-19H
• InChIKey: JLVGUDJWRRWLKB-UHFFFAOYSA-N
• XLogP: 10.07
• TPSA: 4.41 Ų
• H-Bond Acceptors: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.60
LogP ≤ 5	10.07
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 14-thia-10-azanonacyclo[22.12.0.02,10.03,8.011,23.013,21.015,20.025,30.031,36]hexatriaconta-1(24),2,4,6,8,11(23),12,15,17,19,21,25,27,29,31,33,35-heptadecaene?

The IUPAC name of 14-thia-10-azanonacyclo[22.12.0.02,10.03,8.011,23.013,21.015,20.025,30.031,36]hexatriaconta-1(24),2,4,6,8,11(23),12,15,17,19,21,25,27,29,31,33,35-heptadecaene (CID 139436572) is 14-thia-10-azanonacyclo[22.12.0.02,10.03,8.011,23.013,21.015,20.025,30.031,36]hexatriaconta-1(24),2,4,6,8,11(23),12,15,17,19,21,25,27,29,31,33,35-heptadecaene.

What is the SMILES notation for 14-thia-10-azanonacyclo[22.12.0.02,10.03,8.011,23.013,21.015,20.025,30.031,36]hexatriaconta-1(24),2,4,6,8,11(23),12,15,17,19,21,25,27,29,31,33,35-heptadecaene?

The canonical SMILES for 14-thia-10-azanonacyclo[22.12.0.02,10.03,8.011,23.013,21.015,20.025,30.031,36]hexatriaconta-1(24),2,4,6,8,11(23),12,15,17,19,21,25,27,29,31,33,35-heptadecaene is c1ccc2c(c1)cn1c3cc4sc5ccccc5c4cc3c3c4ccccc4c4ccccc4c3c21.

What is the InChIKey of 14-thia-10-azanonacyclo[22.12.0.02,10.03,8.011,23.013,21.015,20.025,30.031,36]hexatriaconta-1(24),2,4,6,8,11(23),12,15,17,19,21,25,27,29,31,33,35-heptadecaene?

The InChIKey is JLVGUDJWRRWLKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H19NS/c1-2-10-21-20(9-1)19-35-29-18-31-27(24-13-7-8-16-30(24)36-31)17-28(29)32-25-14-5-3-11-22(25)23-12-4-6-15-26(23)33(32)34(21)35/h1-19H.

What are the key properties of 14-thia-10-azanonacyclo[22.12.0.02,10.03,8.011,23.013,21.015,20.025,30.031,36]hexatriaconta-1(24),2,4,6,8,11(23),12,15,17,19,21,25,27,29,31,33,35-heptadecaene?

14-thia-10-azanonacyclo[22.12.0.02,10.03,8.011,23.013,21.015,20.025,30.031,36]hexatriaconta-1(24),2,4,6,8,11(23),12,15,17,19,21,25,27,29,31,33,35-heptadecaene has a molecular weight of 473.60 g/mol, XLogP of 10.07, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 14-thia-10-azanonacyclo[22.12.0.02,10.03,8.011,23.013,21.015,20.025,30.031,36]hexatriaconta-1(24),2,4,6,8,11(23),12,15,17,19,21,25,27,29,31,33,35-heptadecaene is sourced from PubChem (CID 139436572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).