4,7-bis(7,7-dihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-[1,2,5]thiadiazolo[3,4-c]pyridine

C47H59N3S5 — CID 58129785

IUPAC4,7-bis(7,7-dihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-[1,2,5]thiadiazolo[3,4-c]pyridine
SMILESCCCCCCC1(CCCCCC)c2ccsc2-c2sc(-c3cnc(-c4cc5c(s4)-c4sccc4C5(CCCCCC)CCCCCC)c4nsnc34)cc21
InChIInChI=1S/C47H59N3S5/c1-5-9-13-17-23-46(24-18-14-10-6-2)33-21-27-51-42(33)44-35(46)29-37(53-44)32-31-48-40(41-39(32)49-55-50-41)38-30-36-45(54-38)43-34(22-28-52-43)47(36,25-19-15-11-7-3)26-20-16-12-8-4/h21-22,27-31H,5-20,23-26H2,1-4H3
InChIKeyYJLWOZDLLGQMMG-UHFFFAOYSA-N
MW826.34 g/mol
LogP17.08
Rot. Bonds22

About 4,7-bis(7,7-dihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-[1,2,5]thiadiazolo[3,4-c]pyridine

4,7-bis(7,7-dihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-[1,2,5]thiadiazolo[3,4-c]pyridine (PubChem CID 58129785) has the molecular formula C47H59N3S5 and a molecular weight of 826.34 g/mol. Its IUPAC name is 4,7-bis(7,7-dihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-[1,2,5]thiadiazolo[3,4-c]pyridine.

Molecular Properties

Compound Name4,7-bis(7,7-dihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-[1,2,5]thiadiazolo[3,4-c]pyridine
PubChem CID58129785
Molecular FormulaC47H59N3S5
Molecular Weight826.34 g/mol
Exact Mass825.33
IUPAC Name4,7-bis(7,7-dihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-[1,2,5]thiadiazolo[3,4-c]pyridine
SMILESCCCCCCC1(CCCCCC)c2ccsc2-c2sc(-c3cnc(-c4cc5c(s4)-c4sccc4C5(CCCCCC)CCCCCC)c4nsnc34)cc21
InChIInChI=1S/C47H59N3S5/c1-5-9-13-17-23-46(24-18-14-10-6-2)33-21-27-51-42(33)44-35(46)29-37(53-44)32-31-48-40(41-39(32)49-55-50-41)38-30-36-45(54-38)43-34(22-28-52-43)47(36,25-19-15-11-7-3)26-20-16-12-8-4/h21-22,27-31H,5-20,23-26H2,1-4H3
InChIKeyYJLWOZDLLGQMMG-UHFFFAOYSA-N
XLogP17.08
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.34
LogP ≤ 517.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4,7-bis(7,7-dihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-[1,2,5]thiadiazolo[3,4-c]pyridine with MolForge

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Related Compounds

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CID 159027795
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CID 139212089
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CID 139244329
CID 139244329

Frequently Asked Questions

What is the IUPAC name of 4,7-bis(7,7-dihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-[1,2,5]thiadiazolo[3,4-c]pyridine?
The IUPAC name of 4,7-bis(7,7-dihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-[1,2,5]thiadiazolo[3,4-c]pyridine (CID 58129785) is 4,7-bis(7,7-dihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-[1,2,5]thiadiazolo[3,4-c]pyridine.
What is the SMILES notation for 4,7-bis(7,7-dihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-[1,2,5]thiadiazolo[3,4-c]pyridine?
The canonical SMILES for 4,7-bis(7,7-dihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-[1,2,5]thiadiazolo[3,4-c]pyridine is CCCCCCC1(CCCCCC)c2ccsc2-c2sc(-c3cnc(-c4cc5c(s4)-c4sccc4C5(CCCCCC)CCCCCC)c4nsnc34)cc21.
What is the InChIKey of 4,7-bis(7,7-dihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-[1,2,5]thiadiazolo[3,4-c]pyridine?
The InChIKey is YJLWOZDLLGQMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H59N3S5/c1-5-9-13-17-23-46(24-18-14-10-6-2)33-21-27-51-42(33)44-35(46)29-37(53-44)32-31-48-40(41-39(32)49-55-50-41)38-30-36-45(54-38)43-34(22-28-52-43)47(36,25-19-15-11-7-3)26-20-16-12-8-4/h21-22,27-31H,5-20,23-26H2,1-4H3.
What are the key properties of 4,7-bis(7,7-dihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-[1,2,5]thiadiazolo[3,4-c]pyridine?
4,7-bis(7,7-dihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-[1,2,5]thiadiazolo[3,4-c]pyridine has a molecular weight of 826.34 g/mol, XLogP of 17.08, 22 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis(7,7-dihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-[1,2,5]thiadiazolo[3,4-c]pyridine is sourced from PubChem (CID 58129785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).