6,14,22,30,38,46-hexafluoro-2,10,18,26,34,42-hexaoxaheptacyclo[42.4.0.04,9.012,17.020,25.028,33.036,41]octatetraconta-1(44),4(9),5,7,12(17),13,15,20(25),21,23,28(33),29,31,36(41),37,39,45,47-octadecaene-3,11,19,27,35,43-hexone

C42H18F6O12 — CID 102408059

IUPAC6,14,22,30,38,46-hexafluoro-2,10,18,26,34,42-hexaoxaheptacyclo[42.4.0.04,9.012,17.020,25.028,33.036,41]octatetraconta-1(44),4(9),5,7,12(17),13,15,20(25),21,23,28(33),29,31,36(41),37,39,45,47-octadecaene-3,11,19,27,35,43-hexone
SMILESO=C1Oc2ccc(F)cc2C(=O)Oc2ccc(F)cc2C(=O)Oc2ccc(F)cc2C(=O)Oc2ccc(F)cc2C(=O)Oc2ccc(F)cc2C(=O)Oc2ccc(F)cc21
InChIInChI=1S/C42H18F6O12/c43-19-1-7-31-25(13-19)37(49)56-33-9-3-21(45)15-27(33)39(51)58-35-11-5-23(47)17-29(35)41(53)60-36-12-6-24(48)18-30(36)42(54)59-34-10-4-22(46)16-28(34)40(52)57-32-8-2-20(44)14-26(32)38(50)55-31/h1-18H
InChIKeyQMIFRICORNDHFY-UHFFFAOYSA-N
MW828.58 g/mol
LogP8.15
Rot. Bonds

About 6,14,22,30,38,46-hexafluoro-2,10,18,26,34,42-hexaoxaheptacyclo[42.4.0.04,9.012,17.020,25.028,33.036,41]octatetraconta-1(44),4(9),5,7,12(17),13,15,20(25),21,23,28(33),29,31,36(41),37,39,45,47-octadecaene-3,11,19,27,35,43-hexone

6,14,22,30,38,46-hexafluoro-2,10,18,26,34,42-hexaoxaheptacyclo[42.4.0.04,9.012,17.020,25.028,33.036,41]octatetraconta-1(44),4(9),5,7,12(17),13,15,20(25),21,23,28(33),29,31,36(41),37,39,45,47-octadecaene-3,11,19,27,35,43-hexone (PubChem CID 102408059) has the molecular formula C42H18F6O12 and a molecular weight of 828.58 g/mol. Its IUPAC name is 6,14,22,30,38,46-hexafluoro-2,10,18,26,34,42-hexaoxaheptacyclo[42.4.0.04,9.012,17.020,25.028,33.036,41]octatetraconta-1(44),4(9),5,7,12(17),13,15,20(25),21,23,28(33),29,31,36(41),37,39,45,47-octadecaene-3,11,19,27,35,43-hexone.

Molecular Properties

Compound Name6,14,22,30,38,46-hexafluoro-2,10,18,26,34,42-hexaoxaheptacyclo[42.4.0.04,9.012,17.020,25.028,33.036,41]octatetraconta-1(44),4(9),5,7,12(17),13,15,20(25),21,23,28(33),29,31,36(41),37,39,45,47-octadecaene-3,11,19,27,35,43-hexone
PubChem CID102408059
Molecular FormulaC42H18F6O12
Molecular Weight828.58 g/mol
Exact Mass828.07
IUPAC Name6,14,22,30,38,46-hexafluoro-2,10,18,26,34,42-hexaoxaheptacyclo[42.4.0.04,9.012,17.020,25.028,33.036,41]octatetraconta-1(44),4(9),5,7,12(17),13,15,20(25),21,23,28(33),29,31,36(41),37,39,45,47-octadecaene-3,11,19,27,35,43-hexone
SMILESO=C1Oc2ccc(F)cc2C(=O)Oc2ccc(F)cc2C(=O)Oc2ccc(F)cc2C(=O)Oc2ccc(F)cc2C(=O)Oc2ccc(F)cc2C(=O)Oc2ccc(F)cc21
InChIInChI=1S/C42H18F6O12/c43-19-1-7-31-25(13-19)37(49)56-33-9-3-21(45)15-27(33)39(51)58-35-11-5-23(47)17-29(35)41(53)60-36-12-6-24(48)18-30(36)42(54)59-34-10-4-22(46)16-28(34)40(52)57-32-8-2-20(44)14-26(32)38(50)55-31/h1-18H
InChIKeyQMIFRICORNDHFY-UHFFFAOYSA-N
XLogP8.15
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500828.58
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 6,14,22,30,38,46-hexafluoro-2,10,18,26,34,42-hexaoxaheptacyclo[42.4.0.04,9.012,17.020,25.028,33.036,41]octatetraconta-1(44),4(9),5,7,12(17),13,15,20(25),21,23,28(33),29,31,36(41),37,39,45,47-octadecaene-3,11,19,27,35,43-hexone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,14,22,30,38,46-hexafluoro-2,10,18,26,34,42-hexaoxaheptacyclo[42.4.0.04,9.012,17.020,25.028,33.036,41]octatetraconta-1(44),4(9),5,7,12(17),13,15,20(25),21,23,28(33),29,31,36(41),37,39,45,47-octadecaene-3,11,19,27,35,43-hexone?
The IUPAC name of 6,14,22,30,38,46-hexafluoro-2,10,18,26,34,42-hexaoxaheptacyclo[42.4.0.04,9.012,17.020,25.028,33.036,41]octatetraconta-1(44),4(9),5,7,12(17),13,15,20(25),21,23,28(33),29,31,36(41),37,39,45,47-octadecaene-3,11,19,27,35,43-hexone (CID 102408059) is 6,14,22,30,38,46-hexafluoro-2,10,18,26,34,42-hexaoxaheptacyclo[42.4.0.04,9.012,17.020,25.028,33.036,41]octatetraconta-1(44),4(9),5,7,12(17),13,15,20(25),21,23,28(33),29,31,36(41),37,39,45,47-octadecaene-3,11,19,27,35,43-hexone.
What is the SMILES notation for 6,14,22,30,38,46-hexafluoro-2,10,18,26,34,42-hexaoxaheptacyclo[42.4.0.04,9.012,17.020,25.028,33.036,41]octatetraconta-1(44),4(9),5,7,12(17),13,15,20(25),21,23,28(33),29,31,36(41),37,39,45,47-octadecaene-3,11,19,27,35,43-hexone?
The canonical SMILES for 6,14,22,30,38,46-hexafluoro-2,10,18,26,34,42-hexaoxaheptacyclo[42.4.0.04,9.012,17.020,25.028,33.036,41]octatetraconta-1(44),4(9),5,7,12(17),13,15,20(25),21,23,28(33),29,31,36(41),37,39,45,47-octadecaene-3,11,19,27,35,43-hexone is O=C1Oc2ccc(F)cc2C(=O)Oc2ccc(F)cc2C(=O)Oc2ccc(F)cc2C(=O)Oc2ccc(F)cc2C(=O)Oc2ccc(F)cc2C(=O)Oc2ccc(F)cc21.
What is the InChIKey of 6,14,22,30,38,46-hexafluoro-2,10,18,26,34,42-hexaoxaheptacyclo[42.4.0.04,9.012,17.020,25.028,33.036,41]octatetraconta-1(44),4(9),5,7,12(17),13,15,20(25),21,23,28(33),29,31,36(41),37,39,45,47-octadecaene-3,11,19,27,35,43-hexone?
The InChIKey is QMIFRICORNDHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H18F6O12/c43-19-1-7-31-25(13-19)37(49)56-33-9-3-21(45)15-27(33)39(51)58-35-11-5-23(47)17-29(35)41(53)60-36-12-6-24(48)18-30(36)42(54)59-34-10-4-22(46)16-28(34)40(52)57-32-8-2-20(44)14-26(32)38(50)55-31/h1-18H.
What are the key properties of 6,14,22,30,38,46-hexafluoro-2,10,18,26,34,42-hexaoxaheptacyclo[42.4.0.04,9.012,17.020,25.028,33.036,41]octatetraconta-1(44),4(9),5,7,12(17),13,15,20(25),21,23,28(33),29,31,36(41),37,39,45,47-octadecaene-3,11,19,27,35,43-hexone?
6,14,22,30,38,46-hexafluoro-2,10,18,26,34,42-hexaoxaheptacyclo[42.4.0.04,9.012,17.020,25.028,33.036,41]octatetraconta-1(44),4(9),5,7,12(17),13,15,20(25),21,23,28(33),29,31,36(41),37,39,45,47-octadecaene-3,11,19,27,35,43-hexone has a molecular weight of 828.58 g/mol, XLogP of 8.15, 0 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6,14,22,30,38,46-hexafluoro-2,10,18,26,34,42-hexaoxaheptacyclo[42.4.0.04,9.012,17.020,25.028,33.036,41]octatetraconta-1(44),4(9),5,7,12(17),13,15,20(25),21,23,28(33),29,31,36(41),37,39,45,47-octadecaene-3,11,19,27,35,43-hexone is sourced from PubChem (CID 102408059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).