[5'-[[4-[(E)-2-(2-heptoxypyrimidin-5-yl)ethenyl]phenyl]methylperoxy]-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-yl] 4-[(E)-2-(2-heptoxypyrimidin-5-yl)ethenyl]benzoate

C61H70N4O6 — CID 58657991

IUPAC[5'-[[4-[(E)-2-(2-heptoxypyrimidin-5-yl)ethenyl]phenyl]methylperoxy]-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-yl] 4-[(E)-2-(2-heptoxypyrimidin-5-yl)ethenyl]benzoate
SMILESCCCCCCCOc1ncc(/C=C/c2ccc(COOc3ccc4c(c3)C3(CC4(C)C)CC(C)(C)c4ccc(OC(=O)c5ccc(/C=C/c6cnc(OCCCCCCC)nc6)cc5)cc43)cc2)cn1
InChIInChI=1S/C61H70N4O6/c1-7-9-11-13-15-33-67-57-62-37-47(38-63-57)23-19-44-17-21-46(22-18-44)41-69-71-51-30-32-53-55(36-51)61(43-60(53,5)6)42-59(3,4)52-31-29-50(35-54(52)61)70-56(66)49-27-25-45(26-28-49)20-24-48-39-64-58(65-40-48)68-34-16-14-12-10-8-2/h17-32,35-40H,7-16,33-34,41-43H2,1-6H3/b23-19+,24-20+
InChIKeyQNQVNYQAEXSFAI-BLVCXSLXSA-N
MW955.25 g/mol
LogP14.68
Rot. Bonds24

About [5'-[[4-[(E)-2-(2-heptoxypyrimidin-5-yl)ethenyl]phenyl]methylperoxy]-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-yl] 4-[(E)-2-(2-heptoxypyrimidin-5-yl)ethenyl]benzoate

[5'-[[4-[(E)-2-(2-heptoxypyrimidin-5-yl)ethenyl]phenyl]methylperoxy]-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-yl] 4-[(E)-2-(2-heptoxypyrimidin-5-yl)ethenyl]benzoate (PubChem CID 58657991) has the molecular formula C61H70N4O6 and a molecular weight of 955.25 g/mol. Its IUPAC name is [5'-[[4-[(E)-2-(2-heptoxypyrimidin-5-yl)ethenyl]phenyl]methylperoxy]-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-yl] 4-[(E)-2-(2-heptoxypyrimidin-5-yl)ethenyl]benzoate.

Molecular Properties

Compound Name[5'-[[4-[(E)-2-(2-heptoxypyrimidin-5-yl)ethenyl]phenyl]methylperoxy]-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-yl] 4-[(E)-2-(2-heptoxypyrimidin-5-yl)ethenyl]benzoate
PubChem CID58657991
Molecular FormulaC61H70N4O6
Molecular Weight955.25 g/mol
Exact Mass954.53
IUPAC Name[5'-[[4-[(E)-2-(2-heptoxypyrimidin-5-yl)ethenyl]phenyl]methylperoxy]-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-yl] 4-[(E)-2-(2-heptoxypyrimidin-5-yl)ethenyl]benzoate
SMILESCCCCCCCOc1ncc(/C=C/c2ccc(COOc3ccc4c(c3)C3(CC4(C)C)CC(C)(C)c4ccc(OC(=O)c5ccc(/C=C/c6cnc(OCCCCCCC)nc6)cc5)cc43)cc2)cn1
InChIInChI=1S/C61H70N4O6/c1-7-9-11-13-15-33-67-57-62-37-47(38-63-57)23-19-44-17-21-46(22-18-44)41-69-71-51-30-32-53-55(36-51)61(43-60(53,5)6)42-59(3,4)52-31-29-50(35-54(52)61)70-56(66)49-27-25-45(26-28-49)20-24-48-39-64-58(65-40-48)68-34-16-14-12-10-8-2/h17-32,35-40H,7-16,33-34,41-43H2,1-6H3/b23-19+,24-20+
InChIKeyQNQVNYQAEXSFAI-BLVCXSLXSA-N
XLogP14.68
TPSA114.78 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500955.25
LogP ≤ 514.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [5'-[[4-[(E)-2-(2-heptoxypyrimidin-5-yl)ethenyl]phenyl]methylperoxy]-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-yl] 4-[(E)-2-(2-heptoxypyrimidin-5-yl)ethenyl]benzoate with MolForge

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Related Compounds

[1,1,1',1'-tetramethyl-5'-[[4-[(E)-2-phenylethenyl]phenyl]methylperoxy]-3,3'-spirobi[2H-indene]-5-yl] 4-[(E)-2-phenylethenyl]benzoate
CID 58658020
[5'-[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enyl]peroxy-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-yl] (E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 58657992
[4-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl] 4-tetradecoxybenzoate
CID 122226077
[4,4,4',4'-tetramethyl-7'-[[4-(oxiran-2-ylmethoxy)phenyl]methylperoxy]-2,2'-spirobi[3H-chromene]-7-yl] 4-(oxiran-2-ylmethoxy)benzoate
CID 59281929
[4-[(E)-2-[3-[(E)-3-(4-dodecoxyphenyl)prop-2-enoyl]oxyphenyl]ethenyl]phenyl] 4-dodecoxybenzoate
CID 102149220
[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]phenyl] 4-tetradecoxybenzoate
CID 177385649
(4-ethylphenyl) 4-hexoxybenzoate
CID 23011413
[4-[(4-methoxyphenyl)methoxycarbonyl]phenyl] 4-decoxybenzoate
CID 102503307
(4-formylphenyl) 4-octoxybenzoate
CID 4089388
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037

Frequently Asked Questions

What is the IUPAC name of [5'-[[4-[(E)-2-(2-heptoxypyrimidin-5-yl)ethenyl]phenyl]methylperoxy]-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-yl] 4-[(E)-2-(2-heptoxypyrimidin-5-yl)ethenyl]benzoate?
The IUPAC name of [5'-[[4-[(E)-2-(2-heptoxypyrimidin-5-yl)ethenyl]phenyl]methylperoxy]-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-yl] 4-[(E)-2-(2-heptoxypyrimidin-5-yl)ethenyl]benzoate (CID 58657991) is [5'-[[4-[(E)-2-(2-heptoxypyrimidin-5-yl)ethenyl]phenyl]methylperoxy]-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-yl] 4-[(E)-2-(2-heptoxypyrimidin-5-yl)ethenyl]benzoate.
What is the SMILES notation for [5'-[[4-[(E)-2-(2-heptoxypyrimidin-5-yl)ethenyl]phenyl]methylperoxy]-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-yl] 4-[(E)-2-(2-heptoxypyrimidin-5-yl)ethenyl]benzoate?
The canonical SMILES for [5'-[[4-[(E)-2-(2-heptoxypyrimidin-5-yl)ethenyl]phenyl]methylperoxy]-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-yl] 4-[(E)-2-(2-heptoxypyrimidin-5-yl)ethenyl]benzoate is CCCCCCCOc1ncc(/C=C/c2ccc(COOc3ccc4c(c3)C3(CC4(C)C)CC(C)(C)c4ccc(OC(=O)c5ccc(/C=C/c6cnc(OCCCCCCC)nc6)cc5)cc43)cc2)cn1.
What is the InChIKey of [5'-[[4-[(E)-2-(2-heptoxypyrimidin-5-yl)ethenyl]phenyl]methylperoxy]-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-yl] 4-[(E)-2-(2-heptoxypyrimidin-5-yl)ethenyl]benzoate?
The InChIKey is QNQVNYQAEXSFAI-BLVCXSLXSA-N. The full InChI is InChI=1S/C61H70N4O6/c1-7-9-11-13-15-33-67-57-62-37-47(38-63-57)23-19-44-17-21-46(22-18-44)41-69-71-51-30-32-53-55(36-51)61(43-60(53,5)6)42-59(3,4)52-31-29-50(35-54(52)61)70-56(66)49-27-25-45(26-28-49)20-24-48-39-64-58(65-40-48)68-34-16-14-12-10-8-2/h17-32,35-40H,7-16,33-34,41-43H2,1-6H3/b23-19+,24-20+.
What are the key properties of [5'-[[4-[(E)-2-(2-heptoxypyrimidin-5-yl)ethenyl]phenyl]methylperoxy]-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-yl] 4-[(E)-2-(2-heptoxypyrimidin-5-yl)ethenyl]benzoate?
[5'-[[4-[(E)-2-(2-heptoxypyrimidin-5-yl)ethenyl]phenyl]methylperoxy]-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-yl] 4-[(E)-2-(2-heptoxypyrimidin-5-yl)ethenyl]benzoate has a molecular weight of 955.25 g/mol, XLogP of 14.68, 24 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5'-[[4-[(E)-2-(2-heptoxypyrimidin-5-yl)ethenyl]phenyl]methylperoxy]-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-yl] 4-[(E)-2-(2-heptoxypyrimidin-5-yl)ethenyl]benzoate is sourced from PubChem (CID 58657991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).