6,18-bis(octylsulfanyl)-7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14,16(20),17,21,23-undecaene

C38H44S4 — CID 58410675

About 6,18-bis(octylsulfanyl)-7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14,16(20),17,21,23-undecaene

6,18-bis(octylsulfanyl)-7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14,16(20),17,21,23-undecaene (PubChem CID 58410675) has the molecular formula C38H44S4 and a molecular weight of 629.04 g/mol. Its IUPAC name is 6,18-bis(octylsulfanyl)-7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14,16(20),17,21,23-undecaene.

Molecular Properties

• Compound Name: 6,18-bis(octylsulfanyl)-7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14,16(20),17,21,23-undecaene
• PubChem CID: 58410675
• Molecular Formula: C38H44S4
• Molecular Weight: 629.04 g/mol
• Exact Mass: 628.23
• IUPAC Name: 6,18-bis(octylsulfanyl)-7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14,16(20),17,21,23-undecaene
• SMILES: CCCCCCCCSc1cc2cc3c(ccc4c5cc6cc(SCCCCCCCC)sc6cc5ccc34)cc2s1
• InChI: InChI=1S/C38H44S4/c1-3-5-7-9-11-13-19-39-37-25-29-21-33-27(23-35(29)41-37)15-17-32-31(33)18-16-28-24-36-30(22-34(28)32)26-38(42-36)40-20-14-12-10-8-6-4-2/h15-18,21-26H,3-14,19-20H2,1-2H3
• InChIKey: NXWBTMZDFKCYTN-UHFFFAOYSA-N
• XLogP: 14.48
• TPSA: 0.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.04
LogP ≤ 5	14.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6,18-bis(octylsulfanyl)-7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14,16(20),17,21,23-undecaene?

The IUPAC name of 6,18-bis(octylsulfanyl)-7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14,16(20),17,21,23-undecaene (CID 58410675) is 6,18-bis(octylsulfanyl)-7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14,16(20),17,21,23-undecaene.

What is the SMILES notation for 6,18-bis(octylsulfanyl)-7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14,16(20),17,21,23-undecaene?

The canonical SMILES for 6,18-bis(octylsulfanyl)-7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14,16(20),17,21,23-undecaene is CCCCCCCCSc1cc2cc3c(ccc4c5cc6cc(SCCCCCCCC)sc6cc5ccc34)cc2s1.

What is the InChIKey of 6,18-bis(octylsulfanyl)-7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14,16(20),17,21,23-undecaene?

The InChIKey is NXWBTMZDFKCYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44S4/c1-3-5-7-9-11-13-19-39-37-25-29-21-33-27(23-35(29)41-37)15-17-32-31(33)18-16-28-24-36-30(22-34(28)32)26-38(42-36)40-20-14-12-10-8-6-4-2/h15-18,21-26H,3-14,19-20H2,1-2H3.

What are the key properties of 6,18-bis(octylsulfanyl)-7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14,16(20),17,21,23-undecaene?

6,18-bis(octylsulfanyl)-7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14,16(20),17,21,23-undecaene has a molecular weight of 629.04 g/mol, XLogP of 14.48, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6,18-bis(octylsulfanyl)-7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14,16(20),17,21,23-undecaene is sourced from PubChem (CID 58410675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).