[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-(4-fluorophenyl)ethyl]-1H-pyrazole-5-carboxylate

C116H79FN2O22 — CID 164819979

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-(4-fluorophenyl)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(CCc7ccc(F)cc7)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/C116H79FN2O22/c1-111(2,3)141-109(124)76-64-93(103-99(69-76)135-116(139-103,85-50-30-12-31-51-85)86-52-32-13-33-53-86)129-107(122)74-62-91(101-97(67-74)133-114(137-101,81-42-22-8-23-43-81)82-44-24-9-25-45-82)127-105(120)72-60-90(100-95(65-72)131-112(136-100,77-34-14-4-15-35-77)78-36-16-5-17-37-78)126-106(121)73-61-92(102-96(66-73)132-113(138-102,79-38-18-6-19-39-79)80-40-20-7-21-41-80)128-108(123)75-63-94(130-110(125)89-70-88(118-119-89)59-56-71-54-57-87(117)58-55-71)104-98(68-75)134-115(140-104,83-46-26-10-27-47-83)84-48-28-11-29-49-84/h4-55,57-58,60-70H,56,59H2,1-3H3,(H,118,119)
InChIKeyVIGYWUFHHMLHKD-UHFFFAOYSA-N
MW1871.90 g/mol
LogP22.75
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-(4-fluorophenyl)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-(4-fluorophenyl)ethyl]-1H-pyrazole-5-carboxylate (PubChem CID 164819979) has the molecular formula C116H79FN2O22 and a molecular weight of 1871.90 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-(4-fluorophenyl)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-(4-fluorophenyl)ethyl]-1H-pyrazole-5-carboxylate
PubChem CID164819979
Molecular FormulaC116H79FN2O22
Molecular Weight1871.90 g/mol
Exact Mass1870.51
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-(4-fluorophenyl)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(CCc7ccc(F)cc7)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/C116H79FN2O22/c1-111(2,3)141-109(124)76-64-93(103-99(69-76)135-116(139-103,85-50-30-12-31-51-85)86-52-32-13-33-53-86)129-107(122)74-62-91(101-97(67-74)133-114(137-101,81-42-22-8-23-43-81)82-44-24-9-25-45-82)127-105(120)72-60-90(100-95(65-72)131-112(136-100,77-34-14-4-15-35-77)78-36-16-5-17-37-78)126-106(121)73-61-92(102-96(66-73)132-113(138-102,79-38-18-6-19-39-79)80-40-20-7-21-41-80)128-108(123)75-63-94(130-110(125)89-70-88(118-119-89)59-56-71-54-57-87(117)58-55-71)104-98(68-75)134-115(140-104,83-46-26-10-27-47-83)84-48-28-11-29-49-84/h4-55,57-58,60-70H,56,59H2,1-3H3,(H,118,119)
InChIKeyVIGYWUFHHMLHKD-UHFFFAOYSA-N
XLogP22.75
TPSA278.78 Ų
H-Bond Donors1
H-Bond Acceptors23
Rotatable Bonds24
Heavy Atoms141
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001871.90
LogP ≤ 522.75
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-(4-fluorophenyl)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-(4-fluorophenyl)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-(4-fluorophenyl)ethyl]-1H-pyrazole-5-carboxylate (CID 164819979) 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-(4-fluorophenyl)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-(4-fluorophenyl)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-(4-fluorophenyl)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(CCc7ccc(F)cc7)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-(4-fluorophenyl)ethyl]-1H-pyrazole-5-carboxylate?
The InChIKey is VIGYWUFHHMLHKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C116H79FN2O22/c1-111(2,3)141-109(124)76-64-93(103-99(69-76)135-116(139-103,85-50-30-12-31-51-85)86-52-32-13-33-53-86)129-107(122)74-62-91(101-97(67-74)133-114(137-101,81-42-22-8-23-43-81)82-44-24-9-25-45-82)127-105(120)72-60-90(100-95(65-72)131-112(136-100,77-34-14-4-15-35-77)78-36-16-5-17-37-78)126-106(121)73-61-92(102-96(66-73)132-113(138-102,79-38-18-6-19-39-79)80-40-20-7-21-41-80)128-108(123)75-63-94(130-110(125)89-70-88(118-119-89)59-56-71-54-57-87(117)58-55-71)104-98(68-75)134-115(140-104,83-46-26-10-27-47-83)84-48-28-11-29-49-84/h4-55,57-58,60-70H,56,59H2,1-3H3,(H,118,119).
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-(4-fluorophenyl)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-(4-fluorophenyl)ethyl]-1H-pyrazole-5-carboxylate has a molecular weight of 1871.90 g/mol, XLogP of 22.75, 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-(4-fluorophenyl)ethyl]-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 164819979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).