7-[7-[7-[7-[2,2-diphenyl-7-[3-[2-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrazole-5-carbonyl]oxy-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylic acid

C113H71F3N2O22 — CID 164819992

IUPAC7-[7-[7-[7-[2,2-diphenyl-7-[3-[2-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrazole-5-carbonyl]oxy-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylic acid
SMILESO=C(O)c1cc(OC(=O)c2cc(OC(=O)c3cc(OC(=O)c4cc(OC(=O)c5cc(OC(=O)c6cc(CCc7ccc(C(F)(F)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/C113H71F3N2O22/c114-113(115,116)84-54-51-68(52-55-84)53-56-85-67-86(118-117-85)107(125)130-91-62-73(66-96-101(91)140-112(135-96,82-47-27-9-28-48-82)83-49-29-10-30-50-83)106(124)129-90-61-72(65-95-100(90)139-111(134-95,80-43-23-7-24-44-80)81-45-25-8-26-46-81)105(123)128-89-60-71(64-94-99(89)138-110(133-94,78-39-19-5-20-40-78)79-41-21-6-22-42-79)104(122)127-88-59-70(63-93-98(88)137-109(132-93,76-35-15-3-16-36-76)77-37-17-4-18-38-77)103(121)126-87-57-69(102(119)120)58-92-97(87)136-108(131-92,74-31-11-1-12-32-74)75-33-13-2-14-34-75/h1-52,54-55,57-67H,53,56H2,(H,117,118)(H,119,120)
InChIKeyNSNZTIBGYBHTAZ-UHFFFAOYSA-N
MW1865.80 g/mol
LogP22.37
Rot. Bonds24

About 7-[7-[7-[7-[2,2-diphenyl-7-[3-[2-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrazole-5-carbonyl]oxy-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylic acid

7-[7-[7-[7-[2,2-diphenyl-7-[3-[2-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrazole-5-carbonyl]oxy-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylic acid (PubChem CID 164819992) has the molecular formula C113H71F3N2O22 and a molecular weight of 1865.80 g/mol. Its IUPAC name is 7-[7-[7-[7-[2,2-diphenyl-7-[3-[2-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrazole-5-carbonyl]oxy-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylic acid.

Molecular Properties

Compound Name7-[7-[7-[7-[2,2-diphenyl-7-[3-[2-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrazole-5-carbonyl]oxy-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylic acid
PubChem CID164819992
Molecular FormulaC113H71F3N2O22
Molecular Weight1865.80 g/mol
Exact Mass1864.45
IUPAC Name7-[7-[7-[7-[2,2-diphenyl-7-[3-[2-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrazole-5-carbonyl]oxy-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylic acid
SMILESO=C(O)c1cc(OC(=O)c2cc(OC(=O)c3cc(OC(=O)c4cc(OC(=O)c5cc(OC(=O)c6cc(CCc7ccc(C(F)(F)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/C113H71F3N2O22/c114-113(115,116)84-54-51-68(52-55-84)53-56-85-67-86(118-117-85)107(125)130-91-62-73(66-96-101(91)140-112(135-96,82-47-27-9-28-48-82)83-49-29-10-30-50-83)106(124)129-90-61-72(65-95-100(90)139-111(134-95,80-43-23-7-24-44-80)81-45-25-8-26-46-81)105(123)128-89-60-71(64-94-99(89)138-110(133-94,78-39-19-5-20-40-78)79-41-21-6-22-42-79)104(122)127-88-59-70(63-93-98(88)137-109(132-93,76-35-15-3-16-36-76)77-37-17-4-18-38-77)103(121)126-87-57-69(102(119)120)58-92-97(87)136-108(131-92,74-31-11-1-12-32-74)75-33-13-2-14-34-75/h1-52,54-55,57-67H,53,56H2,(H,117,118)(H,119,120)
InChIKeyNSNZTIBGYBHTAZ-UHFFFAOYSA-N
XLogP22.37
TPSA289.78 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds24
Heavy Atoms140
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001865.80
LogP ≤ 522.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 7-[7-[7-[7-[2,2-diphenyl-7-[3-[2-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrazole-5-carbonyl]oxy-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[7-[7-[7-[2,2-diphenyl-7-[3-[2-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrazole-5-carbonyl]oxy-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylic acid?
The IUPAC name of 7-[7-[7-[7-[2,2-diphenyl-7-[3-[2-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrazole-5-carbonyl]oxy-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylic acid (CID 164819992) is 7-[7-[7-[7-[2,2-diphenyl-7-[3-[2-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrazole-5-carbonyl]oxy-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylic acid.
What is the SMILES notation for 7-[7-[7-[7-[2,2-diphenyl-7-[3-[2-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrazole-5-carbonyl]oxy-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylic acid?
The canonical SMILES for 7-[7-[7-[7-[2,2-diphenyl-7-[3-[2-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrazole-5-carbonyl]oxy-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylic acid is O=C(O)c1cc(OC(=O)c2cc(OC(=O)c3cc(OC(=O)c4cc(OC(=O)c5cc(OC(=O)c6cc(CCc7ccc(C(F)(F)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 7-[7-[7-[7-[2,2-diphenyl-7-[3-[2-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrazole-5-carbonyl]oxy-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylic acid?
The InChIKey is NSNZTIBGYBHTAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C113H71F3N2O22/c114-113(115,116)84-54-51-68(52-55-84)53-56-85-67-86(118-117-85)107(125)130-91-62-73(66-96-101(91)140-112(135-96,82-47-27-9-28-48-82)83-49-29-10-30-50-83)106(124)129-90-61-72(65-95-100(90)139-111(134-95,80-43-23-7-24-44-80)81-45-25-8-26-46-81)105(123)128-89-60-71(64-94-99(89)138-110(133-94,78-39-19-5-20-40-78)79-41-21-6-22-42-79)104(122)127-88-59-70(63-93-98(88)137-109(132-93,76-35-15-3-16-36-76)77-37-17-4-18-38-77)103(121)126-87-57-69(102(119)120)58-92-97(87)136-108(131-92,74-31-11-1-12-32-74)75-33-13-2-14-34-75/h1-52,54-55,57-67H,53,56H2,(H,117,118)(H,119,120).
What are the key properties of 7-[7-[7-[7-[2,2-diphenyl-7-[3-[2-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrazole-5-carbonyl]oxy-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylic acid?
7-[7-[7-[7-[2,2-diphenyl-7-[3-[2-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrazole-5-carbonyl]oxy-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylic acid has a molecular weight of 1865.80 g/mol, XLogP of 22.37, 24 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[7-[7-[7-[2,2-diphenyl-7-[3-[2-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrazole-5-carbonyl]oxy-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylic acid is sourced from PubChem (CID 164819992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).