7,17-dimethyl-2,12-dioctoxy-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaene

C36H46O2S2 — CID 58568463

About 7,17-dimethyl-2,12-dioctoxy-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaene

7,17-dimethyl-2,12-dioctoxy-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaene (PubChem CID 58568463) has the molecular formula C36H46O2S2 and a molecular weight of 574.90 g/mol. Its IUPAC name is 7,17-dimethyl-2,12-dioctoxy-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaene.

Molecular Properties

• Compound Name: 7,17-dimethyl-2,12-dioctoxy-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaene
• PubChem CID: 58568463
• Molecular Formula: C36H46O2S2
• Molecular Weight: 574.90 g/mol
• Exact Mass: 574.29
• IUPAC Name: 7,17-dimethyl-2,12-dioctoxy-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaene
• SMILES: CCCCCCCCOc1c2cc3cc(C)sc3cc2c(OCCCCCCCC)c2cc3cc(C)sc3cc12
• InChI: InChI=1S/C36H46O2S2/c1-5-7-9-11-13-15-17-37-35-29-21-27-19-25(3)40-34(27)24-32(29)36(38-18-16-14-12-10-8-6-2)30-22-28-20-26(4)39-33(28)23-31(30)35/h19-24H,5-18H2,1-4H3
• InChIKey: PPGRGJPLIBDFFU-UHFFFAOYSA-N
• XLogP: 12.52
• TPSA: 18.46 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.90
LogP ≤ 5	12.52
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_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7,17-dimethyl-2,12-dioctoxy-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaene?

The IUPAC name of 7,17-dimethyl-2,12-dioctoxy-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaene (CID 58568463) is 7,17-dimethyl-2,12-dioctoxy-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaene.

What is the SMILES notation for 7,17-dimethyl-2,12-dioctoxy-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaene?

The canonical SMILES for 7,17-dimethyl-2,12-dioctoxy-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaene is CCCCCCCCOc1c2cc3cc(C)sc3cc2c(OCCCCCCCC)c2cc3cc(C)sc3cc12.

What is the InChIKey of 7,17-dimethyl-2,12-dioctoxy-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaene?

The InChIKey is PPGRGJPLIBDFFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46O2S2/c1-5-7-9-11-13-15-17-37-35-29-21-27-19-25(3)40-34(27)24-32(29)36(38-18-16-14-12-10-8-6-2)30-22-28-20-26(4)39-33(28)23-31(30)35/h19-24H,5-18H2,1-4H3.

What are the key properties of 7,17-dimethyl-2,12-dioctoxy-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaene?

7,17-dimethyl-2,12-dioctoxy-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaene has a molecular weight of 574.90 g/mol, XLogP of 12.52, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7,17-dimethyl-2,12-dioctoxy-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaene is sourced from PubChem (CID 58568463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).