[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-(3,5-difluorophenyl)ethyl]-1H-pyrazole-5-carboxylate

C116H78F2N2O22 — CID 164820009

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-(3,5-difluorophenyl)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(CCc7cc(F)cc(F)c7)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/C116H78F2N2O22/c1-111(2,3)142-109(125)75-62-93(103-99(67-75)136-116(140-103,84-50-30-12-31-51-84)85-52-32-13-33-53-85)130-107(123)73-60-91(101-97(65-73)134-114(138-101,80-42-22-8-23-43-80)81-44-24-9-25-45-81)128-105(121)71-58-90(100-95(63-71)132-112(137-100,76-34-14-4-15-35-76)77-36-16-5-17-37-77)127-106(122)72-59-92(102-96(64-72)133-113(139-102,78-38-18-6-19-39-78)79-40-20-7-21-41-79)129-108(124)74-61-94(131-110(126)89-69-88(119-120-89)55-54-70-56-86(117)68-87(118)57-70)104-98(66-74)135-115(141-104,82-46-26-10-27-47-82)83-48-28-11-29-49-83/h4-53,56-69H,54-55H2,1-3H3,(H,119,120)
InChIKeyBIAMCFPAEGFTOL-UHFFFAOYSA-N
MW1889.89 g/mol
LogP22.89
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-(3,5-difluorophenyl)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-(3,5-difluorophenyl)ethyl]-1H-pyrazole-5-carboxylate (PubChem CID 164820009) has the molecular formula C116H78F2N2O22 and a molecular weight of 1889.89 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-(3,5-difluorophenyl)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-(3,5-difluorophenyl)ethyl]-1H-pyrazole-5-carboxylate
PubChem CID164820009
Molecular FormulaC116H78F2N2O22
Molecular Weight1889.89 g/mol
Exact Mass1888.50
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-(3,5-difluorophenyl)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(CCc7cc(F)cc(F)c7)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/C116H78F2N2O22/c1-111(2,3)142-109(125)75-62-93(103-99(67-75)136-116(140-103,84-50-30-12-31-51-84)85-52-32-13-33-53-85)130-107(123)73-60-91(101-97(65-73)134-114(138-101,80-42-22-8-23-43-80)81-44-24-9-25-45-81)128-105(121)71-58-90(100-95(63-71)132-112(137-100,76-34-14-4-15-35-76)77-36-16-5-17-37-77)127-106(122)72-59-92(102-96(64-72)133-113(139-102,78-38-18-6-19-39-78)79-40-20-7-21-41-79)129-108(124)74-61-94(131-110(126)89-69-88(119-120-89)55-54-70-56-86(117)68-87(118)57-70)104-98(66-74)135-115(141-104,82-46-26-10-27-47-82)83-48-28-11-29-49-83/h4-53,56-69H,54-55H2,1-3H3,(H,119,120)
InChIKeyBIAMCFPAEGFTOL-UHFFFAOYSA-N
XLogP22.89
TPSA278.78 Ų
H-Bond Donors1
H-Bond Acceptors23
Rotatable Bonds24
Heavy Atoms142
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001889.89
LogP ≤ 522.89
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-(3,5-difluorophenyl)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-(3,5-difluorophenyl)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-(3,5-difluorophenyl)ethyl]-1H-pyrazole-5-carboxylate (CID 164820009) 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-(3,5-difluorophenyl)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-(3,5-difluorophenyl)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-(3,5-difluorophenyl)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(CCc7cc(F)cc(F)c7)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-(3,5-difluorophenyl)ethyl]-1H-pyrazole-5-carboxylate?
The InChIKey is BIAMCFPAEGFTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C116H78F2N2O22/c1-111(2,3)142-109(125)75-62-93(103-99(67-75)136-116(140-103,84-50-30-12-31-51-84)85-52-32-13-33-53-85)130-107(123)73-60-91(101-97(65-73)134-114(138-101,80-42-22-8-23-43-80)81-44-24-9-25-45-81)128-105(121)71-58-90(100-95(63-71)132-112(137-100,76-34-14-4-15-35-76)77-36-16-5-17-37-77)127-106(122)72-59-92(102-96(64-72)133-113(139-102,78-38-18-6-19-39-78)79-40-20-7-21-41-79)129-108(124)74-61-94(131-110(126)89-69-88(119-120-89)55-54-70-56-86(117)68-87(118)57-70)104-98(66-74)135-115(141-104,82-46-26-10-27-47-82)83-48-28-11-29-49-83/h4-53,56-69H,54-55H2,1-3H3,(H,119,120).
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-(3,5-difluorophenyl)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-(3,5-difluorophenyl)ethyl]-1H-pyrazole-5-carboxylate has a molecular weight of 1889.89 g/mol, XLogP of 22.89, 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-(3,5-difluorophenyl)ethyl]-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 164820009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).