19-dodecyl-20-thiahexacyclo[12.11.0.02,11.04,9.015,23.017,21]pentacosa-1(14),2,4,6,8,10,12,15,17(21),18,22,24-dodecaene

C36H38S — CID 58411035

About 19-dodecyl-20-thiahexacyclo[12.11.0.02,11.04,9.015,23.017,21]pentacosa-1(14),2,4,6,8,10,12,15,17(21),18,22,24-dodecaene

19-dodecyl-20-thiahexacyclo[12.11.0.02,11.04,9.015,23.017,21]pentacosa-1(14),2,4,6,8,10,12,15,17(21),18,22,24-dodecaene (PubChem CID 58411035) has the molecular formula C36H38S and a molecular weight of 502.77 g/mol. Its IUPAC name is 19-dodecyl-20-thiahexacyclo[12.11.0.02,11.04,9.015,23.017,21]pentacosa-1(14),2,4,6,8,10,12,15,17(21),18,22,24-dodecaene.

Molecular Properties

• Compound Name: 19-dodecyl-20-thiahexacyclo[12.11.0.02,11.04,9.015,23.017,21]pentacosa-1(14),2,4,6,8,10,12,15,17(21),18,22,24-dodecaene
• PubChem CID: 58411035
• Molecular Formula: C36H38S
• Molecular Weight: 502.77 g/mol
• Exact Mass: 502.27
• IUPAC Name: 19-dodecyl-20-thiahexacyclo[12.11.0.02,11.04,9.015,23.017,21]pentacosa-1(14),2,4,6,8,10,12,15,17(21),18,22,24-dodecaene
• SMILES: CCCCCCCCCCCCc1cc2cc3c(ccc4c5cc6ccccc6cc5ccc34)cc2s1
• InChI: InChI=1S/C36H38S/c1-2-3-4-5-6-7-8-9-10-11-16-31-22-30-24-35-29(25-36(30)37-31)18-20-32-33(35)19-17-28-21-26-14-12-13-15-27(26)23-34(28)32/h12-15,17-25H,2-11,16H2,1H3
• InChIKey: RVAHTGKAAUGRBW-UHFFFAOYSA-N
• XLogP: 11.98
• TPSA: 0.00 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.77
LogP ≤ 5	11.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 19-dodecyl-20-thiahexacyclo[12.11.0.02,11.04,9.015,23.017,21]pentacosa-1(14),2,4,6,8,10,12,15,17(21),18,22,24-dodecaene?

The IUPAC name of 19-dodecyl-20-thiahexacyclo[12.11.0.02,11.04,9.015,23.017,21]pentacosa-1(14),2,4,6,8,10,12,15,17(21),18,22,24-dodecaene (CID 58411035) is 19-dodecyl-20-thiahexacyclo[12.11.0.02,11.04,9.015,23.017,21]pentacosa-1(14),2,4,6,8,10,12,15,17(21),18,22,24-dodecaene.

What is the SMILES notation for 19-dodecyl-20-thiahexacyclo[12.11.0.02,11.04,9.015,23.017,21]pentacosa-1(14),2,4,6,8,10,12,15,17(21),18,22,24-dodecaene?

The canonical SMILES for 19-dodecyl-20-thiahexacyclo[12.11.0.02,11.04,9.015,23.017,21]pentacosa-1(14),2,4,6,8,10,12,15,17(21),18,22,24-dodecaene is CCCCCCCCCCCCc1cc2cc3c(ccc4c5cc6ccccc6cc5ccc34)cc2s1.

What is the InChIKey of 19-dodecyl-20-thiahexacyclo[12.11.0.02,11.04,9.015,23.017,21]pentacosa-1(14),2,4,6,8,10,12,15,17(21),18,22,24-dodecaene?

The InChIKey is RVAHTGKAAUGRBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38S/c1-2-3-4-5-6-7-8-9-10-11-16-31-22-30-24-35-29(25-36(30)37-31)18-20-32-33(35)19-17-28-21-26-14-12-13-15-27(26)23-34(28)32/h12-15,17-25H,2-11,16H2,1H3.

What are the key properties of 19-dodecyl-20-thiahexacyclo[12.11.0.02,11.04,9.015,23.017,21]pentacosa-1(14),2,4,6,8,10,12,15,17(21),18,22,24-dodecaene?

19-dodecyl-20-thiahexacyclo[12.11.0.02,11.04,9.015,23.017,21]pentacosa-1(14),2,4,6,8,10,12,15,17(21),18,22,24-dodecaene has a molecular weight of 502.77 g/mol, XLogP of 11.98, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 19-dodecyl-20-thiahexacyclo[12.11.0.02,11.04,9.015,23.017,21]pentacosa-1(14),2,4,6,8,10,12,15,17(21),18,22,24-dodecaene is sourced from PubChem (CID 58411035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).