5,10,15-tris(1,1,2,2,3,3,3-heptafluoropropyl)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,21,22,23,24-docosahydro-1H-corrin

C28H31F21N4 — CID 91610459

IUPAC5,10,15-tris(1,1,2,2,3,3,3-heptafluoropropyl)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,21,22,23,24-docosahydro-1H-corrin
SMILESFC(F)(F)C(F)(F)C(F)(F)C1C2CCC(N2)C2CCC(N2)C(C(F)(F)C(F)(F)C(F)(F)F)C2CCC(N2)C(C(F)(F)C(F)(F)C(F)(F)F)C2CCC1N2
InChIInChI=1S/C28H31F21N4/c29-20(30,23(35,36)26(41,42)43)17-11-3-1-9(50-11)10-2-4-12(51-10)18(21(31,32)24(37,38)27(44,45)46)14-6-8-16(53-14)19(15-7-5-13(17)52-15)22(33,34)25(39,40)28(47,48)49/h9-19,50-53H,1-8H2
InChIKeyXYEMNZNHJUDVEO-UHFFFAOYSA-N
MW822.54 g/mol
LogP7.83
Rot. Bonds6

About 5,10,15-tris(1,1,2,2,3,3,3-heptafluoropropyl)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,21,22,23,24-docosahydro-1H-corrin

5,10,15-tris(1,1,2,2,3,3,3-heptafluoropropyl)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,21,22,23,24-docosahydro-1H-corrin (PubChem CID 91610459) has the molecular formula C28H31F21N4 and a molecular weight of 822.54 g/mol. Its IUPAC name is 5,10,15-tris(1,1,2,2,3,3,3-heptafluoropropyl)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,21,22,23,24-docosahydro-1H-corrin.

Molecular Properties

Compound Name5,10,15-tris(1,1,2,2,3,3,3-heptafluoropropyl)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,21,22,23,24-docosahydro-1H-corrin
PubChem CID91610459
Molecular FormulaC28H31F21N4
Molecular Weight822.54 g/mol
Exact Mass822.22
IUPAC Name5,10,15-tris(1,1,2,2,3,3,3-heptafluoropropyl)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,21,22,23,24-docosahydro-1H-corrin
SMILESFC(F)(F)C(F)(F)C(F)(F)C1C2CCC(N2)C2CCC(N2)C(C(F)(F)C(F)(F)C(F)(F)F)C2CCC(N2)C(C(F)(F)C(F)(F)C(F)(F)F)C2CCC1N2
InChIInChI=1S/C28H31F21N4/c29-20(30,23(35,36)26(41,42)43)17-11-3-1-9(50-11)10-2-4-12(51-10)18(21(31,32)24(37,38)27(44,45)46)14-6-8-16(53-14)19(15-7-5-13(17)52-15)22(33,34)25(39,40)28(47,48)49/h9-19,50-53H,1-8H2
InChIKeyXYEMNZNHJUDVEO-UHFFFAOYSA-N
XLogP7.83
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.54
LogP ≤ 57.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5,10,15-tris(1,1,2,2,3,3,3-heptafluoropropyl)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,21,22,23,24-docosahydro-1H-corrin with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,10,15-tris(1,1,2,2,3,3,3-heptafluoropropyl)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,21,22,23,24-docosahydro-1H-corrin?
The IUPAC name of 5,10,15-tris(1,1,2,2,3,3,3-heptafluoropropyl)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,21,22,23,24-docosahydro-1H-corrin (CID 91610459) is 5,10,15-tris(1,1,2,2,3,3,3-heptafluoropropyl)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,21,22,23,24-docosahydro-1H-corrin.
What is the SMILES notation for 5,10,15-tris(1,1,2,2,3,3,3-heptafluoropropyl)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,21,22,23,24-docosahydro-1H-corrin?
The canonical SMILES for 5,10,15-tris(1,1,2,2,3,3,3-heptafluoropropyl)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,21,22,23,24-docosahydro-1H-corrin is FC(F)(F)C(F)(F)C(F)(F)C1C2CCC(N2)C2CCC(N2)C(C(F)(F)C(F)(F)C(F)(F)F)C2CCC(N2)C(C(F)(F)C(F)(F)C(F)(F)F)C2CCC1N2.
What is the InChIKey of 5,10,15-tris(1,1,2,2,3,3,3-heptafluoropropyl)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,21,22,23,24-docosahydro-1H-corrin?
The InChIKey is XYEMNZNHJUDVEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F21N4/c29-20(30,23(35,36)26(41,42)43)17-11-3-1-9(50-11)10-2-4-12(51-10)18(21(31,32)24(37,38)27(44,45)46)14-6-8-16(53-14)19(15-7-5-13(17)52-15)22(33,34)25(39,40)28(47,48)49/h9-19,50-53H,1-8H2.
What are the key properties of 5,10,15-tris(1,1,2,2,3,3,3-heptafluoropropyl)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,21,22,23,24-docosahydro-1H-corrin?
5,10,15-tris(1,1,2,2,3,3,3-heptafluoropropyl)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,21,22,23,24-docosahydro-1H-corrin has a molecular weight of 822.54 g/mol, XLogP of 7.83, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15-tris(1,1,2,2,3,3,3-heptafluoropropyl)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,21,22,23,24-docosahydro-1H-corrin is sourced from PubChem (CID 91610459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).