12-bromododecyl 2-(5,8,11,14-tetraoxa-2,17,19,21-tetrathiabicyclo[16.3.0]henicos-1(18)-en-20-ylidene)-1,3-dithiole-4-carboxylate

C29H45BrO6S6 — CID 10533166

About 12-bromododecyl 2-(5,8,11,14-tetraoxa-2,17,19,21-tetrathiabicyclo[16.3.0]henicos-1(18)-en-20-ylidene)-1,3-dithiole-4-carboxylate

12-bromododecyl 2-(5,8,11,14-tetraoxa-2,17,19,21-tetrathiabicyclo[16.3.0]henicos-1(18)-en-20-ylidene)-1,3-dithiole-4-carboxylate (PubChem CID 10533166) has the molecular formula C29H45BrO6S6 and a molecular weight of 761.98 g/mol. Its IUPAC name is 12-bromododecyl 2-(5,8,11,14-tetraoxa-2,17,19,21-tetrathiabicyclo[16.3.0]henicos-1(18)-en-20-ylidene)-1,3-dithiole-4-carboxylate.

Molecular Properties

• Compound Name: 12-bromododecyl 2-(5,8,11,14-tetraoxa-2,17,19,21-tetrathiabicyclo[16.3.0]henicos-1(18)-en-20-ylidene)-1,3-dithiole-4-carboxylate
• PubChem CID: 10533166
• Molecular Formula: C29H45BrO6S6
• Molecular Weight: 761.98 g/mol
• Exact Mass: 760.07
• IUPAC Name: 12-bromododecyl 2-(5,8,11,14-tetraoxa-2,17,19,21-tetrathiabicyclo[16.3.0]henicos-1(18)-en-20-ylidene)-1,3-dithiole-4-carboxylate
• SMILES: O=C(OCCCCCCCCCCCCBr)C1=CSC(=C2SC3=C(SCCOCCOCCOCCOCCS3)S2)S1
• InChI: InChI=1S/C29H45BrO6S6/c30-11-9-7-5-3-1-2-4-6-8-10-12-36-25(31)24-23-39-28(40-24)29-41-26-27(42-29)38-22-20-35-18-16-33-14-13-32-15-17-34-19-21-37-26/h23H,1-22H2
• InChIKey: XGXRCVIHGGKIBH-UHFFFAOYSA-N
• XLogP: 9.43
• TPSA: 63.22 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	761.98
LogP ≤ 5	9.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-bromododecyl 2-(5,8,11,14-tetraoxa-2,17,19,21-tetrathiabicyclo[16.3.0]henicos-1(18)-en-20-ylidene)-1,3-dithiole-4-carboxylate?

The IUPAC name of 12-bromododecyl 2-(5,8,11,14-tetraoxa-2,17,19,21-tetrathiabicyclo[16.3.0]henicos-1(18)-en-20-ylidene)-1,3-dithiole-4-carboxylate (CID 10533166) is 12-bromododecyl 2-(5,8,11,14-tetraoxa-2,17,19,21-tetrathiabicyclo[16.3.0]henicos-1(18)-en-20-ylidene)-1,3-dithiole-4-carboxylate.

What is the SMILES notation for 12-bromododecyl 2-(5,8,11,14-tetraoxa-2,17,19,21-tetrathiabicyclo[16.3.0]henicos-1(18)-en-20-ylidene)-1,3-dithiole-4-carboxylate?

The canonical SMILES for 12-bromododecyl 2-(5,8,11,14-tetraoxa-2,17,19,21-tetrathiabicyclo[16.3.0]henicos-1(18)-en-20-ylidene)-1,3-dithiole-4-carboxylate is O=C(OCCCCCCCCCCCCBr)C1=CSC(=C2SC3=C(SCCOCCOCCOCCOCCS3)S2)S1.

What is the InChIKey of 12-bromododecyl 2-(5,8,11,14-tetraoxa-2,17,19,21-tetrathiabicyclo[16.3.0]henicos-1(18)-en-20-ylidene)-1,3-dithiole-4-carboxylate?

The InChIKey is XGXRCVIHGGKIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45BrO6S6/c30-11-9-7-5-3-1-2-4-6-8-10-12-36-25(31)24-23-39-28(40-24)29-41-26-27(42-29)38-22-20-35-18-16-33-14-13-32-15-17-34-19-21-37-26/h23H,1-22H2.

What are the key properties of 12-bromododecyl 2-(5,8,11,14-tetraoxa-2,17,19,21-tetrathiabicyclo[16.3.0]henicos-1(18)-en-20-ylidene)-1,3-dithiole-4-carboxylate?

12-bromododecyl 2-(5,8,11,14-tetraoxa-2,17,19,21-tetrathiabicyclo[16.3.0]henicos-1(18)-en-20-ylidene)-1,3-dithiole-4-carboxylate has a molecular weight of 761.98 g/mol, XLogP of 9.43, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 12-bromododecyl 2-(5,8,11,14-tetraoxa-2,17,19,21-tetrathiabicyclo[16.3.0]henicos-1(18)-en-20-ylidene)-1,3-dithiole-4-carboxylate is sourced from PubChem (CID 10533166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).