6,18,30-trithia-9,21-diazadecacyclo[24.10.0.02,13.03,7.08,12.014,25.015,19.020,24.027,31.032,36]hexatriaconta-1(36),2,4,7,10,12,14,16,19,22,24,26,28,31,34-pentadecaene

C31H16N2S3 — CID 58130541

About 6,18,30-trithia-9,21-diazadecacyclo[24.10.0.02,13.03,7.08,12.014,25.015,19.020,24.027,31.032,36]hexatriaconta-1(36),2,4,7,10,12,14,16,19,22,24,26,28,31,34-pentadecaene

6,18,30-trithia-9,21-diazadecacyclo[24.10.0.02,13.03,7.08,12.014,25.015,19.020,24.027,31.032,36]hexatriaconta-1(36),2,4,7,10,12,14,16,19,22,24,26,28,31,34-pentadecaene (PubChem CID 58130541) has the molecular formula C31H16N2S3 and a molecular weight of 512.68 g/mol. Its IUPAC name is 6,18,30-trithia-9,21-diazadecacyclo[24.10.0.02,13.03,7.08,12.014,25.015,19.020,24.027,31.032,36]hexatriaconta-1(36),2,4,7,10,12,14,16,19,22,24,26,28,31,34-pentadecaene.

Molecular Properties

• Compound Name: 6,18,30-trithia-9,21-diazadecacyclo[24.10.0.02,13.03,7.08,12.014,25.015,19.020,24.027,31.032,36]hexatriaconta-1(36),2,4,7,10,12,14,16,19,22,24,26,28,31,34-pentadecaene
• PubChem CID: 58130541
• Molecular Formula: C31H16N2S3
• Molecular Weight: 512.68 g/mol
• Exact Mass: 512.05
• IUPAC Name: 6,18,30-trithia-9,21-diazadecacyclo[24.10.0.02,13.03,7.08,12.014,25.015,19.020,24.027,31.032,36]hexatriaconta-1(36),2,4,7,10,12,14,16,19,22,24,26,28,31,34-pentadecaene
• SMILES: C1=Cc2c(c3sccc3c3c2c2c4ccsc4c4[nH]ccc4c2c2c4ccsc4c4[nH]ccc4c32)C1
• InChI: InChI=1S/C31H16N2S3/c1-2-14-15(3-1)29-18(6-11-34-29)24-21(14)25-19-7-12-35-30(19)28-17(5-10-33-28)23(25)26-20-8-13-36-31(20)27-16(22(24)26)4-9-32-27/h1-2,4-13,32-33H,3H2
• InChIKey: HCUOSRLEZSNEGT-UHFFFAOYSA-N
• XLogP: 10.32
• TPSA: 31.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.68
LogP ≤ 5	10.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6,18,30-trithia-9,21-diazadecacyclo[24.10.0.02,13.03,7.08,12.014,25.015,19.020,24.027,31.032,36]hexatriaconta-1(36),2,4,7,10,12,14,16,19,22,24,26,28,31,34-pentadecaene?

The IUPAC name of 6,18,30-trithia-9,21-diazadecacyclo[24.10.0.02,13.03,7.08,12.014,25.015,19.020,24.027,31.032,36]hexatriaconta-1(36),2,4,7,10,12,14,16,19,22,24,26,28,31,34-pentadecaene (CID 58130541) is 6,18,30-trithia-9,21-diazadecacyclo[24.10.0.02,13.03,7.08,12.014,25.015,19.020,24.027,31.032,36]hexatriaconta-1(36),2,4,7,10,12,14,16,19,22,24,26,28,31,34-pentadecaene.

What is the SMILES notation for 6,18,30-trithia-9,21-diazadecacyclo[24.10.0.02,13.03,7.08,12.014,25.015,19.020,24.027,31.032,36]hexatriaconta-1(36),2,4,7,10,12,14,16,19,22,24,26,28,31,34-pentadecaene?

The canonical SMILES for 6,18,30-trithia-9,21-diazadecacyclo[24.10.0.02,13.03,7.08,12.014,25.015,19.020,24.027,31.032,36]hexatriaconta-1(36),2,4,7,10,12,14,16,19,22,24,26,28,31,34-pentadecaene is C1=Cc2c(c3sccc3c3c2c2c4ccsc4c4[nH]ccc4c2c2c4ccsc4c4[nH]ccc4c32)C1.

What is the InChIKey of 6,18,30-trithia-9,21-diazadecacyclo[24.10.0.02,13.03,7.08,12.014,25.015,19.020,24.027,31.032,36]hexatriaconta-1(36),2,4,7,10,12,14,16,19,22,24,26,28,31,34-pentadecaene?

The InChIKey is HCUOSRLEZSNEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H16N2S3/c1-2-14-15(3-1)29-18(6-11-34-29)24-21(14)25-19-7-12-35-30(19)28-17(5-10-33-28)23(25)26-20-8-13-36-31(20)27-16(22(24)26)4-9-32-27/h1-2,4-13,32-33H,3H2.

What are the key properties of 6,18,30-trithia-9,21-diazadecacyclo[24.10.0.02,13.03,7.08,12.014,25.015,19.020,24.027,31.032,36]hexatriaconta-1(36),2,4,7,10,12,14,16,19,22,24,26,28,31,34-pentadecaene?

6,18,30-trithia-9,21-diazadecacyclo[24.10.0.02,13.03,7.08,12.014,25.015,19.020,24.027,31.032,36]hexatriaconta-1(36),2,4,7,10,12,14,16,19,22,24,26,28,31,34-pentadecaene has a molecular weight of 512.68 g/mol, XLogP of 10.32, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6,18,30-trithia-9,21-diazadecacyclo[24.10.0.02,13.03,7.08,12.014,25.015,19.020,24.027,31.032,36]hexatriaconta-1(36),2,4,7,10,12,14,16,19,22,24,26,28,31,34-pentadecaene is sourced from PubChem (CID 58130541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).