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

C63H72N2O6 — CID 58658010

IUPAC[5'-[[4-[(E)-2-(5-heptoxy-2-pyridinyl)ethenyl]phenyl]methylperoxy]-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-yl] 4-[(E)-2-(5-heptoxy-2-pyridinyl)ethenyl]benzoate
SMILESCCCCCCCOc1ccc(/C=C/c2ccc(COOc3ccc4c(c3)C3(CC4(C)C)CC(C)(C)c4ccc(OC(=O)c5ccc(/C=C/c6ccc(OCCCCCCC)cn6)cc5)cc43)cc2)nc1
InChIInChI=1S/C63H72N2O6/c1-7-9-11-13-15-37-67-54-31-29-50(64-41-54)27-23-46-17-19-48(20-18-46)43-69-71-53-34-36-57-59(40-53)63(45-62(57,5)6)44-61(3,4)56-35-33-52(39-58(56)63)70-60(66)49-25-21-47(22-26-49)24-28-51-30-32-55(42-65-51)68-38-16-14-12-10-8-2/h17-36,39-42H,7-16,37-38,43-45H2,1-6H3/b27-23+,28-24+
InChIKeyAFSRVMVYIQKIQX-LMCGJEQXSA-N
MW953.28 g/mol
LogP15.89
Rot. Bonds24

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

[5'-[[4-[(E)-2-(5-heptoxy-2-pyridinyl)ethenyl]phenyl]methylperoxy]-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-yl] 4-[(E)-2-(5-heptoxy-2-pyridinyl)ethenyl]benzoate (PubChem CID 58658010) has the molecular formula C63H72N2O6 and a molecular weight of 953.28 g/mol. Its IUPAC name is [5'-[[4-[(E)-2-(5-heptoxy-2-pyridinyl)ethenyl]phenyl]methylperoxy]-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-yl] 4-[(E)-2-(5-heptoxy-2-pyridinyl)ethenyl]benzoate.

Molecular Properties

Compound Name[5'-[[4-[(E)-2-(5-heptoxy-2-pyridinyl)ethenyl]phenyl]methylperoxy]-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-yl] 4-[(E)-2-(5-heptoxy-2-pyridinyl)ethenyl]benzoate
PubChem CID58658010
Molecular FormulaC63H72N2O6
Molecular Weight953.28 g/mol
Exact Mass952.54
IUPAC Name[5'-[[4-[(E)-2-(5-heptoxy-2-pyridinyl)ethenyl]phenyl]methylperoxy]-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-yl] 4-[(E)-2-(5-heptoxy-2-pyridinyl)ethenyl]benzoate
SMILESCCCCCCCOc1ccc(/C=C/c2ccc(COOc3ccc4c(c3)C3(CC4(C)C)CC(C)(C)c4ccc(OC(=O)c5ccc(/C=C/c6ccc(OCCCCCCC)cn6)cc5)cc43)cc2)nc1
InChIInChI=1S/C63H72N2O6/c1-7-9-11-13-15-37-67-54-31-29-50(64-41-54)27-23-46-17-19-48(20-18-46)43-69-71-53-34-36-57-59(40-53)63(45-62(57,5)6)44-61(3,4)56-35-33-52(39-58(56)63)70-60(66)49-25-21-47(22-26-49)24-28-51-30-32-55(42-65-51)68-38-16-14-12-10-8-2/h17-36,39-42H,7-16,37-38,43-45H2,1-6H3/b27-23+,28-24+
InChIKeyAFSRVMVYIQKIQX-LMCGJEQXSA-N
XLogP15.89
TPSA89.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500953.28
LogP ≤ 515.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of [5'-[[4-[(E)-2-(5-heptoxy-2-pyridinyl)ethenyl]phenyl]methylperoxy]-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-yl] 4-[(E)-2-(5-heptoxy-2-pyridinyl)ethenyl]benzoate?
The IUPAC name of [5'-[[4-[(E)-2-(5-heptoxy-2-pyridinyl)ethenyl]phenyl]methylperoxy]-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-yl] 4-[(E)-2-(5-heptoxy-2-pyridinyl)ethenyl]benzoate (CID 58658010) is [5'-[[4-[(E)-2-(5-heptoxy-2-pyridinyl)ethenyl]phenyl]methylperoxy]-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-yl] 4-[(E)-2-(5-heptoxy-2-pyridinyl)ethenyl]benzoate.
What is the SMILES notation for [5'-[[4-[(E)-2-(5-heptoxy-2-pyridinyl)ethenyl]phenyl]methylperoxy]-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-yl] 4-[(E)-2-(5-heptoxy-2-pyridinyl)ethenyl]benzoate?
The canonical SMILES for [5'-[[4-[(E)-2-(5-heptoxy-2-pyridinyl)ethenyl]phenyl]methylperoxy]-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-yl] 4-[(E)-2-(5-heptoxy-2-pyridinyl)ethenyl]benzoate is CCCCCCCOc1ccc(/C=C/c2ccc(COOc3ccc4c(c3)C3(CC4(C)C)CC(C)(C)c4ccc(OC(=O)c5ccc(/C=C/c6ccc(OCCCCCCC)cn6)cc5)cc43)cc2)nc1.
What is the InChIKey of [5'-[[4-[(E)-2-(5-heptoxy-2-pyridinyl)ethenyl]phenyl]methylperoxy]-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-yl] 4-[(E)-2-(5-heptoxy-2-pyridinyl)ethenyl]benzoate?
The InChIKey is AFSRVMVYIQKIQX-LMCGJEQXSA-N. The full InChI is InChI=1S/C63H72N2O6/c1-7-9-11-13-15-37-67-54-31-29-50(64-41-54)27-23-46-17-19-48(20-18-46)43-69-71-53-34-36-57-59(40-53)63(45-62(57,5)6)44-61(3,4)56-35-33-52(39-58(56)63)70-60(66)49-25-21-47(22-26-49)24-28-51-30-32-55(42-65-51)68-38-16-14-12-10-8-2/h17-36,39-42H,7-16,37-38,43-45H2,1-6H3/b27-23+,28-24+.
What are the key properties of [5'-[[4-[(E)-2-(5-heptoxy-2-pyridinyl)ethenyl]phenyl]methylperoxy]-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-yl] 4-[(E)-2-(5-heptoxy-2-pyridinyl)ethenyl]benzoate?
[5'-[[4-[(E)-2-(5-heptoxy-2-pyridinyl)ethenyl]phenyl]methylperoxy]-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-yl] 4-[(E)-2-(5-heptoxy-2-pyridinyl)ethenyl]benzoate has a molecular weight of 953.28 g/mol, XLogP of 15.89, 24 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5'-[[4-[(E)-2-(5-heptoxy-2-pyridinyl)ethenyl]phenyl]methylperoxy]-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-yl] 4-[(E)-2-(5-heptoxy-2-pyridinyl)ethenyl]benzoate is sourced from PubChem (CID 58658010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).