[6-[[6-[[6-[[6-[[6-[(2-methylpropan-2-yl)oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl]oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl]oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl]oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl]oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl] 3-[2-[2-(trifluoromethyl)phenyl]ethyl]-1H-pyrazole-5-carboxylate

C117H79F3N2O22 — CID 164820010

IUPAC[6-[[6-[[6-[[6-[[6-[(2-methylpropan-2-yl)oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl]oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl]oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl]oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl]oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl] 3-[2-[2-(trifluoromethyl)phenyl]ethyl]-1H-pyrazole-5-carboxylate
SMILESCC(C)(C)OC(=O)c1cc(OC(=O)c2cc(OC(=O)c3cc(OC(=O)c4cc(OC(=O)c5cc(OC(=O)c6cc(CCc7ccccc7C(F)(F)F)n[nH]6)c6c(c5)OC(c5ccccc5)(c5ccccc5)O6)c5c(c4)OC(c4ccccc4)(c4ccccc4)O5)c4c(c3)OC(c3ccccc3)(c3ccccc3)O4)c3c(c2)OC(c2ccccc2)(c2ccccc2)O3)c2c(c1)OC(c1ccccc1)(c1ccccc1)O2
InChIInChI=1S/C117H79F3N2O22/c1-111(2,3)144-109(127)76-64-93(103-99(69-76)138-116(142-103,85-53-30-12-31-54-85)86-55-32-13-33-56-86)132-107(125)74-62-91(101-97(67-74)136-114(140-101,81-45-22-8-23-46-81)82-47-24-9-25-48-82)130-105(123)72-60-90(100-95(65-72)134-112(139-100,77-37-14-4-15-38-77)78-39-16-5-17-40-78)129-106(124)73-61-92(102-96(66-73)135-113(141-102,79-41-18-6-19-42-79)80-43-20-7-21-44-80)131-108(126)75-63-94(104-98(68-75)137-115(143-104,83-49-26-10-27-50-83)84-51-28-11-29-52-84)133-110(128)89-70-87(121-122-89)59-58-71-36-34-35-57-88(71)117(118,119)120/h4-57,60-70H,58-59H2,1-3H3,(H,121,122)
InChIKeyGXJXCDTVPLCOEZ-UHFFFAOYSA-N
MW1921.90 g/mol
LogP23.63
Rot. Bonds24

About [6-[[6-[[6-[[6-[[6-[(2-methylpropan-2-yl)oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl]oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl]oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl]oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl]oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl] 3-[2-[2-(trifluoromethyl)phenyl]ethyl]-1H-pyrazole-5-carboxylate

[6-[[6-[[6-[[6-[[6-[(2-methylpropan-2-yl)oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl]oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl]oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl]oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl]oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl] 3-[2-[2-(trifluoromethyl)phenyl]ethyl]-1H-pyrazole-5-carboxylate (PubChem CID 164820010) has the molecular formula C117H79F3N2O22 and a molecular weight of 1921.90 g/mol. Its IUPAC name is [6-[[6-[[6-[[6-[[6-[(2-methylpropan-2-yl)oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl]oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl]oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl]oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl]oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl] 3-[2-[2-(trifluoromethyl)phenyl]ethyl]-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Name[6-[[6-[[6-[[6-[[6-[(2-methylpropan-2-yl)oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl]oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl]oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl]oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl]oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl] 3-[2-[2-(trifluoromethyl)phenyl]ethyl]-1H-pyrazole-5-carboxylate
PubChem CID164820010
Molecular FormulaC117H79F3N2O22
Molecular Weight1921.90 g/mol
Exact Mass1920.51
IUPAC Name[6-[[6-[[6-[[6-[[6-[(2-methylpropan-2-yl)oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl]oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl]oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl]oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl]oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl] 3-[2-[2-(trifluoromethyl)phenyl]ethyl]-1H-pyrazole-5-carboxylate
SMILESCC(C)(C)OC(=O)c1cc(OC(=O)c2cc(OC(=O)c3cc(OC(=O)c4cc(OC(=O)c5cc(OC(=O)c6cc(CCc7ccccc7C(F)(F)F)n[nH]6)c6c(c5)OC(c5ccccc5)(c5ccccc5)O6)c5c(c4)OC(c4ccccc4)(c4ccccc4)O5)c4c(c3)OC(c3ccccc3)(c3ccccc3)O4)c3c(c2)OC(c2ccccc2)(c2ccccc2)O3)c2c(c1)OC(c1ccccc1)(c1ccccc1)O2
InChIInChI=1S/C117H79F3N2O22/c1-111(2,3)144-109(127)76-64-93(103-99(69-76)138-116(142-103,85-53-30-12-31-54-85)86-55-32-13-33-56-86)132-107(125)74-62-91(101-97(67-74)136-114(140-101,81-45-22-8-23-46-81)82-47-24-9-25-48-82)130-105(123)72-60-90(100-95(65-72)134-112(139-100,77-37-14-4-15-38-77)78-39-16-5-17-40-78)129-106(124)73-61-92(102-96(66-73)135-113(141-102,79-41-18-6-19-42-79)80-43-20-7-21-44-80)131-108(126)75-63-94(104-98(68-75)137-115(143-104,83-49-26-10-27-50-83)84-51-28-11-29-52-84)133-110(128)89-70-87(121-122-89)59-58-71-36-34-35-57-88(71)117(118,119)120/h4-57,60-70H,58-59H2,1-3H3,(H,121,122)
InChIKeyGXJXCDTVPLCOEZ-UHFFFAOYSA-N
XLogP23.63
TPSA278.78 Ų
H-Bond Donors1
H-Bond Acceptors23
Rotatable Bonds24
Heavy Atoms144
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001921.90
LogP ≤ 523.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze [6-[[6-[[6-[[6-[[6-[(2-methylpropan-2-yl)oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl]oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl]oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl]oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl]oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl] 3-[2-[2-(trifluoromethyl)phenyl]ethyl]-1H-pyrazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[[6-[[6-[[6-[[6-[(2-methylpropan-2-yl)oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl]oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl]oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl]oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl]oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl] 3-[2-[2-(trifluoromethyl)phenyl]ethyl]-1H-pyrazole-5-carboxylate?
The IUPAC name of [6-[[6-[[6-[[6-[[6-[(2-methylpropan-2-yl)oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl]oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl]oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl]oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl]oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl] 3-[2-[2-(trifluoromethyl)phenyl]ethyl]-1H-pyrazole-5-carboxylate (CID 164820010) is [6-[[6-[[6-[[6-[[6-[(2-methylpropan-2-yl)oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl]oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl]oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl]oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl]oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl] 3-[2-[2-(trifluoromethyl)phenyl]ethyl]-1H-pyrazole-5-carboxylate.
What is the SMILES notation for [6-[[6-[[6-[[6-[[6-[(2-methylpropan-2-yl)oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl]oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl]oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl]oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl]oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl] 3-[2-[2-(trifluoromethyl)phenyl]ethyl]-1H-pyrazole-5-carboxylate?
The canonical SMILES for [6-[[6-[[6-[[6-[[6-[(2-methylpropan-2-yl)oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl]oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl]oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl]oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl]oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl] 3-[2-[2-(trifluoromethyl)phenyl]ethyl]-1H-pyrazole-5-carboxylate is CC(C)(C)OC(=O)c1cc(OC(=O)c2cc(OC(=O)c3cc(OC(=O)c4cc(OC(=O)c5cc(OC(=O)c6cc(CCc7ccccc7C(F)(F)F)n[nH]6)c6c(c5)OC(c5ccccc5)(c5ccccc5)O6)c5c(c4)OC(c4ccccc4)(c4ccccc4)O5)c4c(c3)OC(c3ccccc3)(c3ccccc3)O4)c3c(c2)OC(c2ccccc2)(c2ccccc2)O3)c2c(c1)OC(c1ccccc1)(c1ccccc1)O2.
What is the InChIKey of [6-[[6-[[6-[[6-[[6-[(2-methylpropan-2-yl)oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl]oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl]oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl]oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl]oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl] 3-[2-[2-(trifluoromethyl)phenyl]ethyl]-1H-pyrazole-5-carboxylate?
The InChIKey is GXJXCDTVPLCOEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C117H79F3N2O22/c1-111(2,3)144-109(127)76-64-93(103-99(69-76)138-116(142-103,85-53-30-12-31-54-85)86-55-32-13-33-56-86)132-107(125)74-62-91(101-97(67-74)136-114(140-101,81-45-22-8-23-46-81)82-47-24-9-25-48-82)130-105(123)72-60-90(100-95(65-72)134-112(139-100,77-37-14-4-15-38-77)78-39-16-5-17-40-78)129-106(124)73-61-92(102-96(66-73)135-113(141-102,79-41-18-6-19-42-79)80-43-20-7-21-44-80)131-108(126)75-63-94(104-98(68-75)137-115(143-104,83-49-26-10-27-50-83)84-51-28-11-29-52-84)133-110(128)89-70-87(121-122-89)59-58-71-36-34-35-57-88(71)117(118,119)120/h4-57,60-70H,58-59H2,1-3H3,(H,121,122).
What are the key properties of [6-[[6-[[6-[[6-[[6-[(2-methylpropan-2-yl)oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl]oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl]oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl]oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl]oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl] 3-[2-[2-(trifluoromethyl)phenyl]ethyl]-1H-pyrazole-5-carboxylate?
[6-[[6-[[6-[[6-[[6-[(2-methylpropan-2-yl)oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl]oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl]oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl]oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl]oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl] 3-[2-[2-(trifluoromethyl)phenyl]ethyl]-1H-pyrazole-5-carboxylate has a molecular weight of 1921.90 g/mol, XLogP of 23.63, 24 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[6-[[6-[[6-[[6-[(2-methylpropan-2-yl)oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl]oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl]oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl]oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl]oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl] 3-[2-[2-(trifluoromethyl)phenyl]ethyl]-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 164820010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).