2,6-bis(3,4-didodecoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole

C64H107N3O4S — CID 102198249

IUPAC2,6-bis(3,4-didodecoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole
SMILESCCCCCCCCCCCCOc1ccc(-c2cn3nc(-c4ccc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c4)sc3n2)cc1OCCCCCCCCCCCC
InChIInChI=1S/C64H107N3O4S/c1-5-9-13-17-21-25-29-33-37-41-49-68-59-47-45-56(53-61(59)70-51-43-39-35-31-27-23-19-15-11-7-3)58-55-67-64(65-58)72-63(66-67)57-46-48-60(69-50-42-38-34-30-26-22-18-14-10-6-2)62(54-57)71-52-44-40-36-32-28-24-20-16-12-8-4/h45-48,53-55H,5-44,49-52H2,1-4H3
InChIKeyGEJGPPXQFHATOL-UHFFFAOYSA-N
MW1014.64 g/mol
LogP21.32
Rot. Bonds50

About 2,6-bis(3,4-didodecoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole

2,6-bis(3,4-didodecoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole (PubChem CID 102198249) has the molecular formula C64H107N3O4S and a molecular weight of 1014.64 g/mol. Its IUPAC name is 2,6-bis(3,4-didodecoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name2,6-bis(3,4-didodecoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole
PubChem CID102198249
Molecular FormulaC64H107N3O4S
Molecular Weight1014.64 g/mol
Exact Mass1013.80
IUPAC Name2,6-bis(3,4-didodecoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole
SMILESCCCCCCCCCCCCOc1ccc(-c2cn3nc(-c4ccc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c4)sc3n2)cc1OCCCCCCCCCCCC
InChIInChI=1S/C64H107N3O4S/c1-5-9-13-17-21-25-29-33-37-41-49-68-59-47-45-56(53-61(59)70-51-43-39-35-31-27-23-19-15-11-7-3)58-55-67-64(65-58)72-63(66-67)57-46-48-60(69-50-42-38-34-30-26-22-18-14-10-6-2)62(54-57)71-52-44-40-36-32-28-24-20-16-12-8-4/h45-48,53-55H,5-44,49-52H2,1-4H3
InChIKeyGEJGPPXQFHATOL-UHFFFAOYSA-N
XLogP21.32
TPSA67.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds50
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001014.64
LogP ≤ 521.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[2-(4-pentoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]phenyl]ethanone
CID 20729346
4-(3,4-dihexoxyphenyl)-1,2-dihexoxybenzene
CID 14937397
4-(3,4-dipentoxyphenyl)-1,2-dipentoxybenzene
CID 11409401
2-(3,4-dimethoxyphenyl)-6-(2-methylsulfinylpyrimidin-5-yl)imidazo[2,1-b][1,3,4]thiadiazole
CID 67283619
3-(3,4-dioctoxyphenyl)-1-[2-[2-[3-(3,4-dioctoxyphenyl)-5-methylpyrazol-1-yl]ethoxy]ethyl]-5-methylpyrazole
CID 101116033
3,6-bis(3,4-dipentoxyphenyl)-1,2,4,5-tetrazine
CID 102109061
2,3-bis(3,4-dioctoxyphenyl)quinoxaline-6,7-diamine
CID 102597963
3-butyl-6-(3,4-diethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 25020869
2-butyl-6-(4-ethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole
CID 16644204
2-ethyl-6-(7-pentoxy-1-benzofuran-2-yl)imidazo[2,1-b][1,3,4]thiadiazole
CID 118068430
4,9-bis(5-bromothiophen-2-yl)-6,7-bis(3,4-didodecoxyphenyl)-2-dodecyltriazolo[4,5-g]quinoxaline
CID 132582937
2-(3,4-dipentoxyphenyl)-3,6,7,10,11-pentahexoxytriphenylene
CID 132990482

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(3,4-didodecoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole?
The IUPAC name of 2,6-bis(3,4-didodecoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole (CID 102198249) is 2,6-bis(3,4-didodecoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole.
What is the SMILES notation for 2,6-bis(3,4-didodecoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole?
The canonical SMILES for 2,6-bis(3,4-didodecoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole is CCCCCCCCCCCCOc1ccc(-c2cn3nc(-c4ccc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c4)sc3n2)cc1OCCCCCCCCCCCC.
What is the InChIKey of 2,6-bis(3,4-didodecoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole?
The InChIKey is GEJGPPXQFHATOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H107N3O4S/c1-5-9-13-17-21-25-29-33-37-41-49-68-59-47-45-56(53-61(59)70-51-43-39-35-31-27-23-19-15-11-7-3)58-55-67-64(65-58)72-63(66-67)57-46-48-60(69-50-42-38-34-30-26-22-18-14-10-6-2)62(54-57)71-52-44-40-36-32-28-24-20-16-12-8-4/h45-48,53-55H,5-44,49-52H2,1-4H3.
What are the key properties of 2,6-bis(3,4-didodecoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole?
2,6-bis(3,4-didodecoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole has a molecular weight of 1014.64 g/mol, XLogP of 21.32, 50 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(3,4-didodecoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole is sourced from PubChem (CID 102198249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).