2-dodecyl-5-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]-1,3,4-thiadiazole

C28H29F17N2S — CID 23366372

IUPAC2-dodecyl-5-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]-1,3,4-thiadiazole
SMILESCCCCCCCCCCCCc1nnc(-c2ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)s1
InChIInChI=1S/C28H29F17N2S/c1-2-3-4-5-6-7-8-9-10-11-12-19-46-47-20(48-19)17-13-15-18(16-14-17)21(29,30)22(31,32)23(33,34)24(35,36)25(37,38)26(39,40)27(41,42)28(43,44)45/h13-16H,2-12H2,1H3
InChIKeyJSOFKVWITLPRMW-UHFFFAOYSA-N
MW748.59 g/mol
LogP12.13
Rot. Bonds19

About 2-dodecyl-5-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]-1,3,4-thiadiazole

2-dodecyl-5-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]-1,3,4-thiadiazole (PubChem CID 23366372) has the molecular formula C28H29F17N2S and a molecular weight of 748.59 g/mol. Its IUPAC name is 2-dodecyl-5-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-dodecyl-5-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]-1,3,4-thiadiazole
PubChem CID23366372
Molecular FormulaC28H29F17N2S
Molecular Weight748.59 g/mol
Exact Mass748.18
IUPAC Name2-dodecyl-5-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]-1,3,4-thiadiazole
SMILESCCCCCCCCCCCCc1nnc(-c2ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)s1
InChIInChI=1S/C28H29F17N2S/c1-2-3-4-5-6-7-8-9-10-11-12-19-46-47-20(48-19)17-13-15-18(16-14-17)21(29,30)22(31,32)23(33,34)24(35,36)25(37,38)26(39,40)27(41,42)28(43,44)45/h13-16H,2-12H2,1H3
InChIKeyJSOFKVWITLPRMW-UHFFFAOYSA-N
XLogP12.13
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.59
LogP ≤ 512.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-dodecyl-5-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]-1,3,4-thiadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-dodecyl-5-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]-1,3,4-thiadiazole?
The IUPAC name of 2-dodecyl-5-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]-1,3,4-thiadiazole (CID 23366372) is 2-dodecyl-5-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-dodecyl-5-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-dodecyl-5-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]-1,3,4-thiadiazole is CCCCCCCCCCCCc1nnc(-c2ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)s1.
What is the InChIKey of 2-dodecyl-5-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]-1,3,4-thiadiazole?
The InChIKey is JSOFKVWITLPRMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F17N2S/c1-2-3-4-5-6-7-8-9-10-11-12-19-46-47-20(48-19)17-13-15-18(16-14-17)21(29,30)22(31,32)23(33,34)24(35,36)25(37,38)26(39,40)27(41,42)28(43,44)45/h13-16H,2-12H2,1H3.
What are the key properties of 2-dodecyl-5-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]-1,3,4-thiadiazole?
2-dodecyl-5-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]-1,3,4-thiadiazole has a molecular weight of 748.59 g/mol, XLogP of 12.13, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecyl-5-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]-1,3,4-thiadiazole is sourced from PubChem (CID 23366372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).