4-[10-(2,5-difluoro-4-methylphenyl)-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-(10-methyl-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2,1,3-benzothiadiazole

C64H82F2N2S5 — CID 88855795

IUPAC4-[10-(2,5-difluoro-4-methylphenyl)-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-(10-methyl-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2,1,3-benzothiadiazole
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)sc2-c2sc(-c3ccc(-c4cc5c(s4)-c4sc(-c6cc(F)c(C)cc6F)cc4C5(CCCCCCCC)CCCCCCCC)c4nsnc34)cc21
InChIInChI=1S/C64H82F2N2S5/c1-7-11-15-19-23-27-33-63(34-28-24-20-16-12-8-2)48-38-44(6)69-59(48)60-49(63)40-54(70-60)45-31-32-46(58-57(45)67-73-68-58)55-41-50-61(71-55)62-51(42-56(72-62)47-39-52(65)43(5)37-53(47)66)64(50,35-29-25-21-17-13-9-3)36-30-26-22-18-14-10-4/h31-32,37-42H,7-30,33-36H2,1-6H3
InChIKeyHIIVRCGTMZYKNH-UHFFFAOYSA-N
MW1077.70 g/mol
LogP23.37
Rot. Bonds31

About 4-[10-(2,5-difluoro-4-methylphenyl)-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-(10-methyl-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2,1,3-benzothiadiazole

4-[10-(2,5-difluoro-4-methylphenyl)-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-(10-methyl-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2,1,3-benzothiadiazole (PubChem CID 88855795) has the molecular formula C64H82F2N2S5 and a molecular weight of 1077.70 g/mol. Its IUPAC name is 4-[10-(2,5-difluoro-4-methylphenyl)-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-(10-methyl-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-[10-(2,5-difluoro-4-methylphenyl)-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-(10-methyl-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2,1,3-benzothiadiazole
PubChem CID88855795
Molecular FormulaC64H82F2N2S5
Molecular Weight1077.70 g/mol
Exact Mass1076.50
IUPAC Name4-[10-(2,5-difluoro-4-methylphenyl)-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-(10-methyl-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2,1,3-benzothiadiazole
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)sc2-c2sc(-c3ccc(-c4cc5c(s4)-c4sc(-c6cc(F)c(C)cc6F)cc4C5(CCCCCCCC)CCCCCCCC)c4nsnc34)cc21
InChIInChI=1S/C64H82F2N2S5/c1-7-11-15-19-23-27-33-63(34-28-24-20-16-12-8-2)48-38-44(6)69-59(48)60-49(63)40-54(70-60)45-31-32-46(58-57(45)67-73-68-58)55-41-50-61(71-55)62-51(42-56(72-62)47-39-52(65)43(5)37-53(47)66)64(50,35-29-25-21-17-13-9-3)36-30-26-22-18-14-10-4/h31-32,37-42H,7-30,33-36H2,1-6H3
InChIKeyHIIVRCGTMZYKNH-UHFFFAOYSA-N
XLogP23.37
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds31
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001077.70
LogP ≤ 523.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[10-(2,5-difluoro-4-methylphenyl)-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-(10-methyl-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2,1,3-benzothiadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[10-(2,5-difluoro-4-methylphenyl)-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-(10-methyl-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2,1,3-benzothiadiazole?
The IUPAC name of 4-[10-(2,5-difluoro-4-methylphenyl)-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-(10-methyl-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2,1,3-benzothiadiazole (CID 88855795) is 4-[10-(2,5-difluoro-4-methylphenyl)-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-(10-methyl-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-[10-(2,5-difluoro-4-methylphenyl)-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-(10-methyl-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2,1,3-benzothiadiazole?
The canonical SMILES for 4-[10-(2,5-difluoro-4-methylphenyl)-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-(10-methyl-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2,1,3-benzothiadiazole is CCCCCCCCC1(CCCCCCCC)c2cc(C)sc2-c2sc(-c3ccc(-c4cc5c(s4)-c4sc(-c6cc(F)c(C)cc6F)cc4C5(CCCCCCCC)CCCCCCCC)c4nsnc34)cc21.
What is the InChIKey of 4-[10-(2,5-difluoro-4-methylphenyl)-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-(10-methyl-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2,1,3-benzothiadiazole?
The InChIKey is HIIVRCGTMZYKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H82F2N2S5/c1-7-11-15-19-23-27-33-63(34-28-24-20-16-12-8-2)48-38-44(6)69-59(48)60-49(63)40-54(70-60)45-31-32-46(58-57(45)67-73-68-58)55-41-50-61(71-55)62-51(42-56(72-62)47-39-52(65)43(5)37-53(47)66)64(50,35-29-25-21-17-13-9-3)36-30-26-22-18-14-10-4/h31-32,37-42H,7-30,33-36H2,1-6H3.
What are the key properties of 4-[10-(2,5-difluoro-4-methylphenyl)-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-(10-methyl-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2,1,3-benzothiadiazole?
4-[10-(2,5-difluoro-4-methylphenyl)-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-(10-methyl-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2,1,3-benzothiadiazole has a molecular weight of 1077.70 g/mol, XLogP of 23.37, 31 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10-(2,5-difluoro-4-methylphenyl)-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-(10-methyl-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2,1,3-benzothiadiazole is sourced from PubChem (CID 88855795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).