6,18-di(undecyl)-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

C44H56S2 — CID 58411074

About 6,18-di(undecyl)-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-di(undecyl)-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 58411074) has the molecular formula C44H56S2 and a molecular weight of 649.07 g/mol. Its IUPAC name is 6,18-di(undecyl)-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-di(undecyl)-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: 58411074
• Molecular Formula: C44H56S2
• Molecular Weight: 649.07 g/mol
• Exact Mass: 648.38
• IUPAC Name: 6,18-di(undecyl)-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: CCCCCCCCCCCc1cc2cc3c(ccc4c5cc6cc(CCCCCCCCCCC)sc6cc5ccc34)cc2s1
• InChI: InChI=1S/C44H56S2/c1-3-5-7-9-11-13-15-17-19-21-37-27-35-29-41-33(31-43(35)45-37)23-25-40-39(41)26-24-34-32-44-36(30-42(34)40)28-38(46-44)22-20-18-16-14-12-10-8-6-4-2/h23-32H,3-22H2,1-2H3
• InChIKey: MBWJXJFHUWENNF-UHFFFAOYSA-N
• XLogP: 15.72
• TPSA: 0.00 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 20
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.07
LogP ≤ 5	15.72
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-di(undecyl)-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-di(undecyl)-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 58411074) is 6,18-di(undecyl)-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-di(undecyl)-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-di(undecyl)-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 CCCCCCCCCCCc1cc2cc3c(ccc4c5cc6cc(CCCCCCCCCCC)sc6cc5ccc34)cc2s1.

What is the InChIKey of 6,18-di(undecyl)-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 MBWJXJFHUWENNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H56S2/c1-3-5-7-9-11-13-15-17-19-21-37-27-35-29-41-33(31-43(35)45-37)23-25-40-39(41)26-24-34-32-44-36(30-42(34)40)28-38(46-44)22-20-18-16-14-12-10-8-6-4-2/h23-32H,3-22H2,1-2H3.

What are the key properties of 6,18-di(undecyl)-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-di(undecyl)-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 649.07 g/mol, XLogP of 15.72, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6,18-di(undecyl)-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 58411074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).