6,18-didecyl-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

C42H52S2 — CID 58411235

About 6,18-didecyl-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-didecyl-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 58411235) has the molecular formula C42H52S2 and a molecular weight of 621.01 g/mol. Its IUPAC name is 6,18-didecyl-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-didecyl-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: 58411235
• Molecular Formula: C42H52S2
• Molecular Weight: 621.01 g/mol
• Exact Mass: 620.35
• IUPAC Name: 6,18-didecyl-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: CCCCCCCCCCc1cc2cc3c(ccc4c5cc6cc(CCCCCCCCCC)sc6cc5ccc34)cc2s1
• InChI: InChI=1S/C42H52S2/c1-3-5-7-9-11-13-15-17-19-35-25-33-27-39-31(29-41(33)43-35)21-23-38-37(39)24-22-32-30-42-34(28-40(32)38)26-36(44-42)20-18-16-14-12-10-8-6-4-2/h21-30H,3-20H2,1-2H3
• InChIKey: MNKYFVMVCBUKAB-UHFFFAOYSA-N
• XLogP: 14.94
• TPSA: 0.00 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 18
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.01
LogP ≤ 5	14.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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-didecyl-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-didecyl-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 58411235) is 6,18-didecyl-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-didecyl-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-didecyl-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 CCCCCCCCCCc1cc2cc3c(ccc4c5cc6cc(CCCCCCCCCC)sc6cc5ccc34)cc2s1.

What is the InChIKey of 6,18-didecyl-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 MNKYFVMVCBUKAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H52S2/c1-3-5-7-9-11-13-15-17-19-35-25-33-27-39-31(29-41(33)43-35)21-23-38-37(39)24-22-32-30-42-34(28-40(32)38)26-36(44-42)20-18-16-14-12-10-8-6-4-2/h21-30H,3-20H2,1-2H3.

What are the key properties of 6,18-didecyl-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-didecyl-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 621.01 g/mol, XLogP of 14.94, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6,18-didecyl-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 58411235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).