12,24-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-5,9,17,21-tetrathia-12,24-diazaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaene

C26H6F18N2S4 — CID 88907597

IUPAC12,24-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-5,9,17,21-tetrathia-12,24-diazaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaene
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)n1c2cc3c4sc5ccsc5c4n(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c3cc2c2sc3ccsc3c21
InChIInChI=1S/C26H6F18N2S4/c27-19(28,23(35,36)37)21(31,32)25(41,42)45-9-6-8-10(5-7(9)15-13(45)17-11(49-15)1-3-47-17)46(14-16(8)50-12-2-4-48-18(12)14)26(43,44)22(33,34)20(29,30)24(38,39)40/h1-6H
InChIKeyCRWCOJDSMFHGPM-UHFFFAOYSA-N
MW816.58 g/mol
LogP13.22
Rot. Bonds6

About 12,24-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-5,9,17,21-tetrathia-12,24-diazaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaene

12,24-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-5,9,17,21-tetrathia-12,24-diazaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaene (PubChem CID 88907597) has the molecular formula C26H6F18N2S4 and a molecular weight of 816.58 g/mol. Its IUPAC name is 12,24-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-5,9,17,21-tetrathia-12,24-diazaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaene.

Molecular Properties

Compound Name12,24-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-5,9,17,21-tetrathia-12,24-diazaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaene
PubChem CID88907597
Molecular FormulaC26H6F18N2S4
Molecular Weight816.58 g/mol
Exact Mass815.91
IUPAC Name12,24-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-5,9,17,21-tetrathia-12,24-diazaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaene
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)n1c2cc3c4sc5ccsc5c4n(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c3cc2c2sc3ccsc3c21
InChIInChI=1S/C26H6F18N2S4/c27-19(28,23(35,36)37)21(31,32)25(41,42)45-9-6-8-10(5-7(9)15-13(45)17-11(49-15)1-3-47-17)46(14-16(8)50-12-2-4-48-18(12)14)26(43,44)22(33,34)20(29,30)24(38,39)40/h1-6H
InChIKeyCRWCOJDSMFHGPM-UHFFFAOYSA-N
XLogP13.22
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.58
LogP ≤ 513.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 12,24-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-5,9,17,21-tetrathia-12,24-diazaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12,24-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-5,9,17,21-tetrathia-12,24-diazaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaene?
The IUPAC name of 12,24-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-5,9,17,21-tetrathia-12,24-diazaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaene (CID 88907597) is 12,24-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-5,9,17,21-tetrathia-12,24-diazaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaene.
What is the SMILES notation for 12,24-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-5,9,17,21-tetrathia-12,24-diazaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaene?
The canonical SMILES for 12,24-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-5,9,17,21-tetrathia-12,24-diazaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaene is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)n1c2cc3c4sc5ccsc5c4n(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c3cc2c2sc3ccsc3c21.
What is the InChIKey of 12,24-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-5,9,17,21-tetrathia-12,24-diazaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaene?
The InChIKey is CRWCOJDSMFHGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H6F18N2S4/c27-19(28,23(35,36)37)21(31,32)25(41,42)45-9-6-8-10(5-7(9)15-13(45)17-11(49-15)1-3-47-17)46(14-16(8)50-12-2-4-48-18(12)14)26(43,44)22(33,34)20(29,30)24(38,39)40/h1-6H.
What are the key properties of 12,24-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-5,9,17,21-tetrathia-12,24-diazaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaene?
12,24-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-5,9,17,21-tetrathia-12,24-diazaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaene has a molecular weight of 816.58 g/mol, XLogP of 13.22, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12,24-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-5,9,17,21-tetrathia-12,24-diazaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaene is sourced from PubChem (CID 88907597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).