2-[3,5-bis[4,6-bis(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)pyrimidin-2-yl]cyclohexyl]-4,6-bis(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)pyrimidine

C48H24F54N6O6 — CID 176747348

IUPAC2-[3,5-bis[4,6-bis(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)pyrimidin-2-yl]cyclohexyl]-4,6-bis(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)pyrimidine
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)COc1cc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nc(C2CC(c3nc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n3)CC(c3nc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n3)C2)n1
InChIInChI=1S/C48H24F54N6O6/c49-25(50,31(61,62)37(73,74)43(85,86)87)7-109-16-4-17(110-8-26(51,52)32(63,64)38(75,76)44(88,89)90)104-22(103-16)13-1-14(23-105-18(111-9-27(53,54)33(65,66)39(77,78)45(91,92)93)5-19(106-23)112-10-28(55,56)34(67,68)40(79,80)46(94,95)96)3-15(2-13)24-107-20(113-11-29(57,58)35(69,70)41(81,82)47(97,98)99)6-21(108-24)114-12-30(59,60)36(71,72)42(83,84)48(100,101)102/h4-6,13-15H,1-3,7-12H2
InChIKeySOSZHFUYWURHSY-UHFFFAOYSA-N
MW1806.65 g/mol
LogP19.97
Rot. Bonds33

About 2-[3,5-bis[4,6-bis(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)pyrimidin-2-yl]cyclohexyl]-4,6-bis(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)pyrimidine

2-[3,5-bis[4,6-bis(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)pyrimidin-2-yl]cyclohexyl]-4,6-bis(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)pyrimidine (PubChem CID 176747348) has the molecular formula C48H24F54N6O6 and a molecular weight of 1806.65 g/mol. Its IUPAC name is 2-[3,5-bis[4,6-bis(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)pyrimidin-2-yl]cyclohexyl]-4,6-bis(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)pyrimidine.

Molecular Properties

Compound Name2-[3,5-bis[4,6-bis(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)pyrimidin-2-yl]cyclohexyl]-4,6-bis(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)pyrimidine
PubChem CID176747348
Molecular FormulaC48H24F54N6O6
Molecular Weight1806.65 g/mol
Exact Mass1806.09
IUPAC Name2-[3,5-bis[4,6-bis(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)pyrimidin-2-yl]cyclohexyl]-4,6-bis(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)pyrimidine
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)COc1cc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nc(C2CC(c3nc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n3)CC(c3nc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n3)C2)n1
InChIInChI=1S/C48H24F54N6O6/c49-25(50,31(61,62)37(73,74)43(85,86)87)7-109-16-4-17(110-8-26(51,52)32(63,64)38(75,76)44(88,89)90)104-22(103-16)13-1-14(23-105-18(111-9-27(53,54)33(65,66)39(77,78)45(91,92)93)5-19(106-23)112-10-28(55,56)34(67,68)40(79,80)46(94,95)96)3-15(2-13)24-107-20(113-11-29(57,58)35(69,70)41(81,82)47(97,98)99)6-21(108-24)114-12-30(59,60)36(71,72)42(83,84)48(100,101)102/h4-6,13-15H,1-3,7-12H2
InChIKeySOSZHFUYWURHSY-UHFFFAOYSA-N
XLogP19.97
TPSA132.72 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds33
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001806.65
LogP ≤ 519.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[3,5-bis[4,6-bis(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)pyrimidin-2-yl]cyclohexyl]-4,6-bis(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis[4,6-bis(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)pyrimidin-2-yl]cyclohexyl]-4,6-bis(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)pyrimidine?
The IUPAC name of 2-[3,5-bis[4,6-bis(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)pyrimidin-2-yl]cyclohexyl]-4,6-bis(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)pyrimidine (CID 176747348) is 2-[3,5-bis[4,6-bis(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)pyrimidin-2-yl]cyclohexyl]-4,6-bis(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)pyrimidine.
What is the SMILES notation for 2-[3,5-bis[4,6-bis(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)pyrimidin-2-yl]cyclohexyl]-4,6-bis(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)pyrimidine?
The canonical SMILES for 2-[3,5-bis[4,6-bis(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)pyrimidin-2-yl]cyclohexyl]-4,6-bis(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)pyrimidine is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)COc1cc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nc(C2CC(c3nc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n3)CC(c3nc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n3)C2)n1.
What is the InChIKey of 2-[3,5-bis[4,6-bis(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)pyrimidin-2-yl]cyclohexyl]-4,6-bis(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)pyrimidine?
The InChIKey is SOSZHFUYWURHSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H24F54N6O6/c49-25(50,31(61,62)37(73,74)43(85,86)87)7-109-16-4-17(110-8-26(51,52)32(63,64)38(75,76)44(88,89)90)104-22(103-16)13-1-14(23-105-18(111-9-27(53,54)33(65,66)39(77,78)45(91,92)93)5-19(106-23)112-10-28(55,56)34(67,68)40(79,80)46(94,95)96)3-15(2-13)24-107-20(113-11-29(57,58)35(69,70)41(81,82)47(97,98)99)6-21(108-24)114-12-30(59,60)36(71,72)42(83,84)48(100,101)102/h4-6,13-15H,1-3,7-12H2.
What are the key properties of 2-[3,5-bis[4,6-bis(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)pyrimidin-2-yl]cyclohexyl]-4,6-bis(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)pyrimidine?
2-[3,5-bis[4,6-bis(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)pyrimidin-2-yl]cyclohexyl]-4,6-bis(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)pyrimidine has a molecular weight of 1806.65 g/mol, XLogP of 19.97, 33 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis[4,6-bis(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)pyrimidin-2-yl]cyclohexyl]-4,6-bis(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)pyrimidine is sourced from PubChem (CID 176747348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).