3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3,4,5-tris[6-[4-(5-heptylpyrimidin-2-yl)phenoxy]hexoxy]benzoate

C86H105F17N6O8 — CID 102295560

IUPAC3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3,4,5-tris[6-[4-(5-heptylpyrimidin-2-yl)phenoxy]hexoxy]benzoate
SMILESCCCCCCCc1cnc(-c2ccc(OCCCCCCOc3cc(C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc(OCCCCCCOc4ccc(-c5ncc(CCCCCCC)cn5)cc4)c3OCCCCCCOc3ccc(-c4ncc(CCCCCCC)cn4)cc3)cc2)nc1
InChIInChI=1S/C86H105F17N6O8/c1-4-7-10-13-22-31-62-56-104-75(105-57-62)65-34-40-69(41-35-65)111-47-25-16-19-28-50-114-72-54-68(78(110)117-53-46-79(87,88)80(89,90)81(91,92)82(93,94)83(95,96)84(97,98)85(99,100)86(101,102)103)55-73(115-51-29-20-17-26-48-112-70-42-36-66(37-43-70)76-106-58-63(59-107-76)32-23-14-11-8-5-2)74(72)116-52-30-21-18-27-49-113-71-44-38-67(39-45-71)77-108-60-64(61-109-77)33-24-15-12-9-6-3/h34-45,54-61H,4-33,46-53H2,1-3H3
InChIKeyCPUYTMJXMXCSMV-UHFFFAOYSA-N
MW1673.79 g/mol
LogP25.21
Rot. Bonds58

About 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3,4,5-tris[6-[4-(5-heptylpyrimidin-2-yl)phenoxy]hexoxy]benzoate

3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3,4,5-tris[6-[4-(5-heptylpyrimidin-2-yl)phenoxy]hexoxy]benzoate (PubChem CID 102295560) has the molecular formula C86H105F17N6O8 and a molecular weight of 1673.79 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3,4,5-tris[6-[4-(5-heptylpyrimidin-2-yl)phenoxy]hexoxy]benzoate.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3,4,5-tris[6-[4-(5-heptylpyrimidin-2-yl)phenoxy]hexoxy]benzoate
PubChem CID102295560
Molecular FormulaC86H105F17N6O8
Molecular Weight1673.79 g/mol
Exact Mass1672.77
IUPAC Name3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3,4,5-tris[6-[4-(5-heptylpyrimidin-2-yl)phenoxy]hexoxy]benzoate
SMILESCCCCCCCc1cnc(-c2ccc(OCCCCCCOc3cc(C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc(OCCCCCCOc4ccc(-c5ncc(CCCCCCC)cn5)cc4)c3OCCCCCCOc3ccc(-c4ncc(CCCCCCC)cn4)cc3)cc2)nc1
InChIInChI=1S/C86H105F17N6O8/c1-4-7-10-13-22-31-62-56-104-75(105-57-62)65-34-40-69(41-35-65)111-47-25-16-19-28-50-114-72-54-68(78(110)117-53-46-79(87,88)80(89,90)81(91,92)82(93,94)83(95,96)84(97,98)85(99,100)86(101,102)103)55-73(115-51-29-20-17-26-48-112-70-42-36-66(37-43-70)76-106-58-63(59-107-76)32-23-14-11-8-5-2)74(72)116-52-30-21-18-27-49-113-71-44-38-67(39-45-71)77-108-60-64(61-109-77)33-24-15-12-9-6-3/h34-45,54-61H,4-33,46-53H2,1-3H3
InChIKeyCPUYTMJXMXCSMV-UHFFFAOYSA-N
XLogP25.21
TPSA159.02 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds58
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001673.79
LogP ≤ 525.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3,4,5-tris[6-[4-(5-heptylpyrimidin-2-yl)phenoxy]hexoxy]benzoate with MolForge

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Related Compounds

Bis[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenyl] bicyclo[2.2.2]octane-1,4-dicarboxylate
CID 171345201
[4-(5-Nonylpyrimidin-2-yl)phenyl] 4-(8-fluorooctoxy)benzoate
CID 17913882
[4-(5-Octylpyrimidin-2-yl)phenyl] 4-(2-fluorodecoxy)benzoate
CID 19013863
[4-(5-Heptylpyrimidin-2-yl)phenyl] 2,3-difluoro-4-octoxybenzoate
CID 19103663
[4-(3-Ethoxy-1,1,1-trifluoropropan-2-yl)oxycarbonylphenyl] 4-(5-heptylpyrimidin-2-yl)benzoate
CID 22913191
[4-(1,1,1-Trifluoro-3-methoxypropan-2-yl)oxycarbonylphenyl] 4-(5-nonylpyrimidin-2-yl)benzoate
CID 22913219
[4-(1,1,1-Trifluoro-3-propoxypropan-2-yl)oxycarbonylphenyl] 4-(5-decylpyrimidin-2-yl)benzoate
CID 22913286
[4-(1,1,1-Trifluoro-3-propoxypropan-2-yl)oxycarbonylphenyl] 4-(5-heptylpyrimidin-2-yl)benzoate
CID 22913357
[4-(3-Ethoxy-1,1,1-trifluoropropan-2-yl)oxycarbonylphenyl] 4-(5-nonylpyrimidin-2-yl)benzoate
CID 22913426
(S)-[4-(5-n-nonylpyrimidin-2-yl)phenyl]4-(2-fluorooctyloxy)benzoate
CID 54095380
[4-[2,2-Difluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]phenyl] 3-chloro-4-octoxybenzoate;[4-[2,2-difluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]phenyl] 4-decoxybenzoate;2-[4-[4-[2,2-difluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]phenyl]phenyl]-5-octylpyrimidine;5-hexyl-2-(4-methylphenyl)pyrimidine;2-[4-(4-methylphenyl)phenyl]-5-octylpyrimidine
CID 54338294
[4-(5-Nonylpyrimidin-2-yl)phenyl] 4-(1-fluorooctoxy)benzoate
CID 139636310

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3,4,5-tris[6-[4-(5-heptylpyrimidin-2-yl)phenoxy]hexoxy]benzoate?
The IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3,4,5-tris[6-[4-(5-heptylpyrimidin-2-yl)phenoxy]hexoxy]benzoate (CID 102295560) is 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3,4,5-tris[6-[4-(5-heptylpyrimidin-2-yl)phenoxy]hexoxy]benzoate.
What is the SMILES notation for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3,4,5-tris[6-[4-(5-heptylpyrimidin-2-yl)phenoxy]hexoxy]benzoate?
The canonical SMILES for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3,4,5-tris[6-[4-(5-heptylpyrimidin-2-yl)phenoxy]hexoxy]benzoate is CCCCCCCc1cnc(-c2ccc(OCCCCCCOc3cc(C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc(OCCCCCCOc4ccc(-c5ncc(CCCCCCC)cn5)cc4)c3OCCCCCCOc3ccc(-c4ncc(CCCCCCC)cn4)cc3)cc2)nc1.
What is the InChIKey of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3,4,5-tris[6-[4-(5-heptylpyrimidin-2-yl)phenoxy]hexoxy]benzoate?
The InChIKey is CPUYTMJXMXCSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H105F17N6O8/c1-4-7-10-13-22-31-62-56-104-75(105-57-62)65-34-40-69(41-35-65)111-47-25-16-19-28-50-114-72-54-68(78(110)117-53-46-79(87,88)80(89,90)81(91,92)82(93,94)83(95,96)84(97,98)85(99,100)86(101,102)103)55-73(115-51-29-20-17-26-48-112-70-42-36-66(37-43-70)76-106-58-63(59-107-76)32-23-14-11-8-5-2)74(72)116-52-30-21-18-27-49-113-71-44-38-67(39-45-71)77-108-60-64(61-109-77)33-24-15-12-9-6-3/h34-45,54-61H,4-33,46-53H2,1-3H3.
What are the key properties of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3,4,5-tris[6-[4-(5-heptylpyrimidin-2-yl)phenoxy]hexoxy]benzoate?
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3,4,5-tris[6-[4-(5-heptylpyrimidin-2-yl)phenoxy]hexoxy]benzoate has a molecular weight of 1673.79 g/mol, XLogP of 25.21, 58 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3,4,5-tris[6-[4-(5-heptylpyrimidin-2-yl)phenoxy]hexoxy]benzoate is sourced from PubChem (CID 102295560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).