2-[[6-[2-cyano-3-(4-ethenylphenoxy)phenoxy]-5',6'-bis[3-(4-ethenylphenoxy)-2-isocyanophenoxy]-1',1',3,3-tetramethyl-1,3'-spirobi[2H-indene]-5-yl]oxy]-6-(4-ethenylphenoxy)benzonitrile

C81H60N4O8 — CID 140788153

IUPAC2-[[6-[2-cyano-3-(4-ethenylphenoxy)phenoxy]-5',6'-bis[3-(4-ethenylphenoxy)-2-isocyanophenoxy]-1',1',3,3-tetramethyl-1,3'-spirobi[2H-indene]-5-yl]oxy]-6-(4-ethenylphenoxy)benzonitrile
SMILES[C-]#[N+]c1c(Oc2ccc(C=C)cc2)cccc1Oc1cc2c(cc1Oc1cccc(Oc3ccc(C=C)cc3)c1[N+]#[C-])C1(CC(C)(C)c3cc(Oc4cccc(Oc5ccc(C=C)cc5)c4C#N)c(Oc4cccc(Oc5ccc(C=C)cc5)c4C#N)cc31)CC2(C)C
InChIInChI=1S/C81H60N4O8/c1-11-51-27-35-55(36-28-51)86-65-19-15-21-67(59(65)47-82)90-73-43-61-63(45-75(73)91-68-22-16-20-66(60(68)48-83)87-56-37-29-52(12-2)30-38-56)81(49-79(61,5)6)50-80(7,8)62-44-74(92-71-25-17-23-69(77(71)84-9)88-57-39-31-53(13-3)32-40-57)76(46-64(62)81)93-72-26-18-24-70(78(72)85-10)89-58-41-33-54(14-4)34-42-58/h11-46H,1-4,49-50H2,5-8H3
InChIKeyVHAXAULCWKRFOE-UHFFFAOYSA-N
MW1217.39 g/mol
LogP23.09
Rot. Bonds20

About 2-[[6-[2-cyano-3-(4-ethenylphenoxy)phenoxy]-5',6'-bis[3-(4-ethenylphenoxy)-2-isocyanophenoxy]-1',1',3,3-tetramethyl-1,3'-spirobi[2H-indene]-5-yl]oxy]-6-(4-ethenylphenoxy)benzonitrile

2-[[6-[2-cyano-3-(4-ethenylphenoxy)phenoxy]-5',6'-bis[3-(4-ethenylphenoxy)-2-isocyanophenoxy]-1',1',3,3-tetramethyl-1,3'-spirobi[2H-indene]-5-yl]oxy]-6-(4-ethenylphenoxy)benzonitrile (PubChem CID 140788153) has the molecular formula C81H60N4O8 and a molecular weight of 1217.39 g/mol. Its IUPAC name is 2-[[6-[2-cyano-3-(4-ethenylphenoxy)phenoxy]-5',6'-bis[3-(4-ethenylphenoxy)-2-isocyanophenoxy]-1',1',3,3-tetramethyl-1,3'-spirobi[2H-indene]-5-yl]oxy]-6-(4-ethenylphenoxy)benzonitrile.

Molecular Properties

Compound Name2-[[6-[2-cyano-3-(4-ethenylphenoxy)phenoxy]-5',6'-bis[3-(4-ethenylphenoxy)-2-isocyanophenoxy]-1',1',3,3-tetramethyl-1,3'-spirobi[2H-indene]-5-yl]oxy]-6-(4-ethenylphenoxy)benzonitrile
PubChem CID140788153
Molecular FormulaC81H60N4O8
Molecular Weight1217.39 g/mol
Exact Mass1216.44
IUPAC Name2-[[6-[2-cyano-3-(4-ethenylphenoxy)phenoxy]-5',6'-bis[3-(4-ethenylphenoxy)-2-isocyanophenoxy]-1',1',3,3-tetramethyl-1,3'-spirobi[2H-indene]-5-yl]oxy]-6-(4-ethenylphenoxy)benzonitrile
SMILES[C-]#[N+]c1c(Oc2ccc(C=C)cc2)cccc1Oc1cc2c(cc1Oc1cccc(Oc3ccc(C=C)cc3)c1[N+]#[C-])C1(CC(C)(C)c3cc(Oc4cccc(Oc5ccc(C=C)cc5)c4C#N)c(Oc4cccc(Oc5ccc(C=C)cc5)c4C#N)cc31)CC2(C)C
InChIInChI=1S/C81H60N4O8/c1-11-51-27-35-55(36-28-51)86-65-19-15-21-67(59(65)47-82)90-73-43-61-63(45-75(73)91-68-22-16-20-66(60(68)48-83)87-56-37-29-52(12-2)30-38-56)81(49-79(61,5)6)50-80(7,8)62-44-74(92-71-25-17-23-69(77(71)84-9)88-57-39-31-53(13-3)32-40-57)76(46-64(62)81)93-72-26-18-24-70(78(72)85-10)89-58-41-33-54(14-4)34-42-58/h11-46H,1-4,49-50H2,5-8H3
InChIKeyVHAXAULCWKRFOE-UHFFFAOYSA-N
XLogP23.09
TPSA130.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001217.39
LogP ≤ 523.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[[6-[2-cyano-3-(4-ethenylphenoxy)phenoxy]-5',6'-bis[3-(4-ethenylphenoxy)-2-isocyanophenoxy]-1',1',3,3-tetramethyl-1,3'-spirobi[2H-indene]-5-yl]oxy]-6-(4-ethenylphenoxy)benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[2-cyano-3-(4-ethenylphenoxy)phenoxy]-5',6'-bis[3-(4-ethenylphenoxy)-2-isocyanophenoxy]-1',1',3,3-tetramethyl-1,3'-spirobi[2H-indene]-5-yl]oxy]-6-(4-ethenylphenoxy)benzonitrile?
The IUPAC name of 2-[[6-[2-cyano-3-(4-ethenylphenoxy)phenoxy]-5',6'-bis[3-(4-ethenylphenoxy)-2-isocyanophenoxy]-1',1',3,3-tetramethyl-1,3'-spirobi[2H-indene]-5-yl]oxy]-6-(4-ethenylphenoxy)benzonitrile (CID 140788153) is 2-[[6-[2-cyano-3-(4-ethenylphenoxy)phenoxy]-5',6'-bis[3-(4-ethenylphenoxy)-2-isocyanophenoxy]-1',1',3,3-tetramethyl-1,3'-spirobi[2H-indene]-5-yl]oxy]-6-(4-ethenylphenoxy)benzonitrile.
What is the SMILES notation for 2-[[6-[2-cyano-3-(4-ethenylphenoxy)phenoxy]-5',6'-bis[3-(4-ethenylphenoxy)-2-isocyanophenoxy]-1',1',3,3-tetramethyl-1,3'-spirobi[2H-indene]-5-yl]oxy]-6-(4-ethenylphenoxy)benzonitrile?
The canonical SMILES for 2-[[6-[2-cyano-3-(4-ethenylphenoxy)phenoxy]-5',6'-bis[3-(4-ethenylphenoxy)-2-isocyanophenoxy]-1',1',3,3-tetramethyl-1,3'-spirobi[2H-indene]-5-yl]oxy]-6-(4-ethenylphenoxy)benzonitrile is [C-]#[N+]c1c(Oc2ccc(C=C)cc2)cccc1Oc1cc2c(cc1Oc1cccc(Oc3ccc(C=C)cc3)c1[N+]#[C-])C1(CC(C)(C)c3cc(Oc4cccc(Oc5ccc(C=C)cc5)c4C#N)c(Oc4cccc(Oc5ccc(C=C)cc5)c4C#N)cc31)CC2(C)C.
What is the InChIKey of 2-[[6-[2-cyano-3-(4-ethenylphenoxy)phenoxy]-5',6'-bis[3-(4-ethenylphenoxy)-2-isocyanophenoxy]-1',1',3,3-tetramethyl-1,3'-spirobi[2H-indene]-5-yl]oxy]-6-(4-ethenylphenoxy)benzonitrile?
The InChIKey is VHAXAULCWKRFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H60N4O8/c1-11-51-27-35-55(36-28-51)86-65-19-15-21-67(59(65)47-82)90-73-43-61-63(45-75(73)91-68-22-16-20-66(60(68)48-83)87-56-37-29-52(12-2)30-38-56)81(49-79(61,5)6)50-80(7,8)62-44-74(92-71-25-17-23-69(77(71)84-9)88-57-39-31-53(13-3)32-40-57)76(46-64(62)81)93-72-26-18-24-70(78(72)85-10)89-58-41-33-54(14-4)34-42-58/h11-46H,1-4,49-50H2,5-8H3.
What are the key properties of 2-[[6-[2-cyano-3-(4-ethenylphenoxy)phenoxy]-5',6'-bis[3-(4-ethenylphenoxy)-2-isocyanophenoxy]-1',1',3,3-tetramethyl-1,3'-spirobi[2H-indene]-5-yl]oxy]-6-(4-ethenylphenoxy)benzonitrile?
2-[[6-[2-cyano-3-(4-ethenylphenoxy)phenoxy]-5',6'-bis[3-(4-ethenylphenoxy)-2-isocyanophenoxy]-1',1',3,3-tetramethyl-1,3'-spirobi[2H-indene]-5-yl]oxy]-6-(4-ethenylphenoxy)benzonitrile has a molecular weight of 1217.39 g/mol, XLogP of 23.09, 20 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[2-cyano-3-(4-ethenylphenoxy)phenoxy]-5',6'-bis[3-(4-ethenylphenoxy)-2-isocyanophenoxy]-1',1',3,3-tetramethyl-1,3'-spirobi[2H-indene]-5-yl]oxy]-6-(4-ethenylphenoxy)benzonitrile is sourced from PubChem (CID 140788153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).