7-[7-[7-[7-[2,2-diphenyl-7-[3-[2-[2-(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 164819942

About 7-[7-[7-[7-[2,2-diphenyl-7-[3-[2-[2-(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-[2-(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 164819942) 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-[2-(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 Name: 7-[7-[7-[7-[2,2-diphenyl-7-[3-[2-[2-(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: 164819942
• Molecular Formula: C113H71F3N2O22
• Molecular Weight: 1865.80 g/mol
• Exact Mass: 1864.45
• IUPAC Name: 7-[7-[7-[7-[2,2-diphenyl-7-[3-[2-[2-(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
• SMILES: O=C(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
• InChI: InChI=1S/C113H71F3N2O22/c114-113(115,116)85-54-32-31-33-68(85)55-56-84-67-86(118-117-84)107(125)130-91-62-73(66-96-101(91)140-112(135-96,82-50-27-9-28-51-82)83-52-29-10-30-53-83)106(124)129-90-61-72(65-95-100(90)139-111(134-95,80-46-23-7-24-47-80)81-48-25-8-26-49-81)105(123)128-89-60-71(64-94-99(89)138-110(133-94,78-42-19-5-20-43-78)79-44-21-6-22-45-79)104(122)127-88-59-70(63-93-98(88)137-109(132-93,76-38-15-3-16-39-76)77-40-17-4-18-41-77)103(121)126-87-57-69(102(119)120)58-92-97(87)136-108(131-92,74-34-11-1-12-35-74)75-36-13-2-14-37-75/h1-54,57-67H,55-56H2,(H,117,118)(H,119,120)
• InChIKey: XEEHLLZHVSTWBN-UHFFFAOYSA-N
• XLogP: 22.37
• TPSA: 289.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 24
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1865.80
LogP ≤ 5	22.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[7-[7-[7-[2,2-diphenyl-7-[3-[2-[2-(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-[2-(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 164819942) is 7-[7-[7-[7-[2,2-diphenyl-7-[3-[2-[2-(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-[2-(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-[2-(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(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 7-[7-[7-[7-[2,2-diphenyl-7-[3-[2-[2-(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 XEEHLLZHVSTWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C113H71F3N2O22/c114-113(115,116)85-54-32-31-33-68(85)55-56-84-67-86(118-117-84)107(125)130-91-62-73(66-96-101(91)140-112(135-96,82-50-27-9-28-51-82)83-52-29-10-30-53-83)106(124)129-90-61-72(65-95-100(90)139-111(134-95,80-46-23-7-24-47-80)81-48-25-8-26-49-81)105(123)128-89-60-71(64-94-99(89)138-110(133-94,78-42-19-5-20-43-78)79-44-21-6-22-45-79)104(122)127-88-59-70(63-93-98(88)137-109(132-93,76-38-15-3-16-39-76)77-40-17-4-18-41-77)103(121)126-87-57-69(102(119)120)58-92-97(87)136-108(131-92,74-34-11-1-12-35-74)75-36-13-2-14-37-75/h1-54,57-67H,55-56H2,(H,117,118)(H,119,120).

What are the key properties of 7-[7-[7-[7-[2,2-diphenyl-7-[3-[2-[2-(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-[2-(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-[2-(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 164819942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).