benzhydrylbenzene;ethane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;(2-oxooxolan-3-yl) 2,2-difluoropropanoate

C68H88F4O8 — CID 158062548

IUPACbenzhydrylbenzene;ethane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;(2-oxooxolan-3-yl) 2,2-difluoropropanoate
SMILESCC.CC.CC.CC.CC.CC.CC(F)(F)C(=O)OC1C2CC3C(=O)OC1C3C2.CC(F)(F)C(=O)OC1CCOC1=O.c1ccc(C(c2ccccc2)c2ccccc2)cc1.c1ccc(C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C19H16.C11H12F2O4.C7H8F2O4.6C2H6/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-11(12,13)10(15)17-7-4-2-5-6(3-4)9(14)16-8(5)7;1-7(8,9)6(11)13-4-2-3-12-5(4)10;6*1-2/h2*1-15,19H;4-8H,2-3H2,1H3;4H,2-3H2,1H3;6*1-2H3
InChIKeyFKVAHHUSBOIUMH-UHFFFAOYSA-N
MW1109.44 g/mol
LogP17.53
Rot. Bonds10

About benzhydrylbenzene;ethane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;(2-oxooxolan-3-yl) 2,2-difluoropropanoate

benzhydrylbenzene;ethane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;(2-oxooxolan-3-yl) 2,2-difluoropropanoate (PubChem CID 158062548) has the molecular formula C68H88F4O8 and a molecular weight of 1109.44 g/mol. Its IUPAC name is benzhydrylbenzene;ethane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;(2-oxooxolan-3-yl) 2,2-difluoropropanoate.

Molecular Properties

Compound Namebenzhydrylbenzene;ethane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;(2-oxooxolan-3-yl) 2,2-difluoropropanoate
PubChem CID158062548
Molecular FormulaC68H88F4O8
Molecular Weight1109.44 g/mol
Exact Mass1108.64
IUPAC Namebenzhydrylbenzene;ethane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;(2-oxooxolan-3-yl) 2,2-difluoropropanoate
SMILESCC.CC.CC.CC.CC.CC.CC(F)(F)C(=O)OC1C2CC3C(=O)OC1C3C2.CC(F)(F)C(=O)OC1CCOC1=O.c1ccc(C(c2ccccc2)c2ccccc2)cc1.c1ccc(C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C19H16.C11H12F2O4.C7H8F2O4.6C2H6/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-11(12,13)10(15)17-7-4-2-5-6(3-4)9(14)16-8(5)7;1-7(8,9)6(11)13-4-2-3-12-5(4)10;6*1-2/h2*1-15,19H;4-8H,2-3H2,1H3;4H,2-3H2,1H3;6*1-2H3
InChIKeyFKVAHHUSBOIUMH-UHFFFAOYSA-N
XLogP17.53
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001109.44
LogP ≤ 517.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzhydrylbenzene;ethane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;(2-oxooxolan-3-yl) 2,2-difluoropropanoate?
The IUPAC name of benzhydrylbenzene;ethane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;(2-oxooxolan-3-yl) 2,2-difluoropropanoate (CID 158062548) is benzhydrylbenzene;ethane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;(2-oxooxolan-3-yl) 2,2-difluoropropanoate.
What is the SMILES notation for benzhydrylbenzene;ethane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;(2-oxooxolan-3-yl) 2,2-difluoropropanoate?
The canonical SMILES for benzhydrylbenzene;ethane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;(2-oxooxolan-3-yl) 2,2-difluoropropanoate is CC.CC.CC.CC.CC.CC.CC(F)(F)C(=O)OC1C2CC3C(=O)OC1C3C2.CC(F)(F)C(=O)OC1CCOC1=O.c1ccc(C(c2ccccc2)c2ccccc2)cc1.c1ccc(C(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of benzhydrylbenzene;ethane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;(2-oxooxolan-3-yl) 2,2-difluoropropanoate?
The InChIKey is FKVAHHUSBOIUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H16.C11H12F2O4.C7H8F2O4.6C2H6/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-11(12,13)10(15)17-7-4-2-5-6(3-4)9(14)16-8(5)7;1-7(8,9)6(11)13-4-2-3-12-5(4)10;6*1-2/h2*1-15,19H;4-8H,2-3H2,1H3;4H,2-3H2,1H3;6*1-2H3.
What are the key properties of benzhydrylbenzene;ethane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;(2-oxooxolan-3-yl) 2,2-difluoropropanoate?
benzhydrylbenzene;ethane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;(2-oxooxolan-3-yl) 2,2-difluoropropanoate has a molecular weight of 1109.44 g/mol, XLogP of 17.53, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydrylbenzene;ethane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;(2-oxooxolan-3-yl) 2,2-difluoropropanoate is sourced from PubChem (CID 158062548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).