[2-methyl-6-[6-methyl-5-(naphthalene-2-carbonyloxy)-1,7-diphenyl-7-(2,2,2-trifluoroacetyl)oxyheptan-2-yl]oxy-1,7-diphenyl-1-(2,2,2-trifluoroacetyl)oxyheptan-3-yl] naphthalene-2-carboxylate

C66H60F6O9 — CID 18942980

IUPAC[2-methyl-6-[6-methyl-5-(naphthalene-2-carbonyloxy)-1,7-diphenyl-7-(2,2,2-trifluoroacetyl)oxyheptan-2-yl]oxy-1,7-diphenyl-1-(2,2,2-trifluoroacetyl)oxyheptan-3-yl] naphthalene-2-carboxylate
SMILESCC(C(CCC(Cc1ccccc1)OC(CCC(OC(=O)c1ccc2ccccc2c1)C(C)C(OC(=O)C(F)(F)F)c1ccccc1)Cc1ccccc1)OC(=O)c1ccc2ccccc2c1)C(OC(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C66H60F6O9/c1-43(59(49-25-11-5-12-26-49)80-63(75)65(67,68)69)57(78-61(73)53-33-31-47-23-15-17-29-51(47)41-53)37-35-55(39-45-19-7-3-8-20-45)77-56(40-46-21-9-4-10-22-46)36-38-58(79-62(74)54-34-32-48-24-16-18-30-52(48)42-54)44(2)60(50-27-13-6-14-28-50)81-64(76)66(70,71)72/h3-34,41-44,55-60H,35-40H2,1-2H3
InChIKeySFFPKSQVGLRANP-UHFFFAOYSA-N
MW1111.19 g/mol
LogP15.51
Rot. Bonds24

About [2-methyl-6-[6-methyl-5-(naphthalene-2-carbonyloxy)-1,7-diphenyl-7-(2,2,2-trifluoroacetyl)oxyheptan-2-yl]oxy-1,7-diphenyl-1-(2,2,2-trifluoroacetyl)oxyheptan-3-yl] naphthalene-2-carboxylate

[2-methyl-6-[6-methyl-5-(naphthalene-2-carbonyloxy)-1,7-diphenyl-7-(2,2,2-trifluoroacetyl)oxyheptan-2-yl]oxy-1,7-diphenyl-1-(2,2,2-trifluoroacetyl)oxyheptan-3-yl] naphthalene-2-carboxylate (PubChem CID 18942980) has the molecular formula C66H60F6O9 and a molecular weight of 1111.19 g/mol. Its IUPAC name is [2-methyl-6-[6-methyl-5-(naphthalene-2-carbonyloxy)-1,7-diphenyl-7-(2,2,2-trifluoroacetyl)oxyheptan-2-yl]oxy-1,7-diphenyl-1-(2,2,2-trifluoroacetyl)oxyheptan-3-yl] naphthalene-2-carboxylate.

Molecular Properties

Compound Name[2-methyl-6-[6-methyl-5-(naphthalene-2-carbonyloxy)-1,7-diphenyl-7-(2,2,2-trifluoroacetyl)oxyheptan-2-yl]oxy-1,7-diphenyl-1-(2,2,2-trifluoroacetyl)oxyheptan-3-yl] naphthalene-2-carboxylate
PubChem CID18942980
Molecular FormulaC66H60F6O9
Molecular Weight1111.19 g/mol
Exact Mass1110.41
IUPAC Name[2-methyl-6-[6-methyl-5-(naphthalene-2-carbonyloxy)-1,7-diphenyl-7-(2,2,2-trifluoroacetyl)oxyheptan-2-yl]oxy-1,7-diphenyl-1-(2,2,2-trifluoroacetyl)oxyheptan-3-yl] naphthalene-2-carboxylate
SMILESCC(C(CCC(Cc1ccccc1)OC(CCC(OC(=O)c1ccc2ccccc2c1)C(C)C(OC(=O)C(F)(F)F)c1ccccc1)Cc1ccccc1)OC(=O)c1ccc2ccccc2c1)C(OC(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C66H60F6O9/c1-43(59(49-25-11-5-12-26-49)80-63(75)65(67,68)69)57(78-61(73)53-33-31-47-23-15-17-29-51(47)41-53)37-35-55(39-45-19-7-3-8-20-45)77-56(40-46-21-9-4-10-22-46)36-38-58(79-62(74)54-34-32-48-24-16-18-30-52(48)42-54)44(2)60(50-27-13-6-14-28-50)81-64(76)66(70,71)72/h3-34,41-44,55-60H,35-40H2,1-2H3
InChIKeySFFPKSQVGLRANP-UHFFFAOYSA-N
XLogP15.51
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001111.19
LogP ≤ 515.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [2-methyl-6-[6-methyl-5-(naphthalene-2-carbonyloxy)-1,7-diphenyl-7-(2,2,2-trifluoroacetyl)oxyheptan-2-yl]oxy-1,7-diphenyl-1-(2,2,2-trifluoroacetyl)oxyheptan-3-yl] naphthalene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-6-[6-methyl-5-(naphthalene-2-carbonyloxy)-1,7-diphenyl-7-(2,2,2-trifluoroacetyl)oxyheptan-2-yl]oxy-1,7-diphenyl-1-(2,2,2-trifluoroacetyl)oxyheptan-3-yl] naphthalene-2-carboxylate?
The IUPAC name of [2-methyl-6-[6-methyl-5-(naphthalene-2-carbonyloxy)-1,7-diphenyl-7-(2,2,2-trifluoroacetyl)oxyheptan-2-yl]oxy-1,7-diphenyl-1-(2,2,2-trifluoroacetyl)oxyheptan-3-yl] naphthalene-2-carboxylate (CID 18942980) is [2-methyl-6-[6-methyl-5-(naphthalene-2-carbonyloxy)-1,7-diphenyl-7-(2,2,2-trifluoroacetyl)oxyheptan-2-yl]oxy-1,7-diphenyl-1-(2,2,2-trifluoroacetyl)oxyheptan-3-yl] naphthalene-2-carboxylate.
What is the SMILES notation for [2-methyl-6-[6-methyl-5-(naphthalene-2-carbonyloxy)-1,7-diphenyl-7-(2,2,2-trifluoroacetyl)oxyheptan-2-yl]oxy-1,7-diphenyl-1-(2,2,2-trifluoroacetyl)oxyheptan-3-yl] naphthalene-2-carboxylate?
The canonical SMILES for [2-methyl-6-[6-methyl-5-(naphthalene-2-carbonyloxy)-1,7-diphenyl-7-(2,2,2-trifluoroacetyl)oxyheptan-2-yl]oxy-1,7-diphenyl-1-(2,2,2-trifluoroacetyl)oxyheptan-3-yl] naphthalene-2-carboxylate is CC(C(CCC(Cc1ccccc1)OC(CCC(OC(=O)c1ccc2ccccc2c1)C(C)C(OC(=O)C(F)(F)F)c1ccccc1)Cc1ccccc1)OC(=O)c1ccc2ccccc2c1)C(OC(=O)C(F)(F)F)c1ccccc1.
What is the InChIKey of [2-methyl-6-[6-methyl-5-(naphthalene-2-carbonyloxy)-1,7-diphenyl-7-(2,2,2-trifluoroacetyl)oxyheptan-2-yl]oxy-1,7-diphenyl-1-(2,2,2-trifluoroacetyl)oxyheptan-3-yl] naphthalene-2-carboxylate?
The InChIKey is SFFPKSQVGLRANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H60F6O9/c1-43(59(49-25-11-5-12-26-49)80-63(75)65(67,68)69)57(78-61(73)53-33-31-47-23-15-17-29-51(47)41-53)37-35-55(39-45-19-7-3-8-20-45)77-56(40-46-21-9-4-10-22-46)36-38-58(79-62(74)54-34-32-48-24-16-18-30-52(48)42-54)44(2)60(50-27-13-6-14-28-50)81-64(76)66(70,71)72/h3-34,41-44,55-60H,35-40H2,1-2H3.
What are the key properties of [2-methyl-6-[6-methyl-5-(naphthalene-2-carbonyloxy)-1,7-diphenyl-7-(2,2,2-trifluoroacetyl)oxyheptan-2-yl]oxy-1,7-diphenyl-1-(2,2,2-trifluoroacetyl)oxyheptan-3-yl] naphthalene-2-carboxylate?
[2-methyl-6-[6-methyl-5-(naphthalene-2-carbonyloxy)-1,7-diphenyl-7-(2,2,2-trifluoroacetyl)oxyheptan-2-yl]oxy-1,7-diphenyl-1-(2,2,2-trifluoroacetyl)oxyheptan-3-yl] naphthalene-2-carboxylate has a molecular weight of 1111.19 g/mol, XLogP of 15.51, 24 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-6-[6-methyl-5-(naphthalene-2-carbonyloxy)-1,7-diphenyl-7-(2,2,2-trifluoroacetyl)oxyheptan-2-yl]oxy-1,7-diphenyl-1-(2,2,2-trifluoroacetyl)oxyheptan-3-yl] naphthalene-2-carboxylate is sourced from PubChem (CID 18942980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).