2-phenylmethoxy-6-[[5',6,6'-tris(2-cyano-3-phenylmethoxyphenoxy)-1',1',3,3-tetramethyl-1,3'-spirobi[2H-indene]-5-yl]oxy]benzonitrile

C77H60N4O8 — CID 129183024

IUPAC2-phenylmethoxy-6-[[5',6,6'-tris(2-cyano-3-phenylmethoxyphenoxy)-1',1',3,3-tetramethyl-1,3'-spirobi[2H-indene]-5-yl]oxy]benzonitrile
SMILESCC1(C)CC2(CC(C)(C)c3cc(Oc4cccc(OCc5ccccc5)c4C#N)c(Oc4cccc(OCc5ccccc5)c4C#N)cc32)c2cc(Oc3cccc(OCc4ccccc4)c3C#N)c(Oc3cccc(OCc4ccccc4)c3C#N)cc21
InChIInChI=1S/C77H60N4O8/c1-75(2)49-77(61-39-73(88-69-35-19-31-65(57(69)43-80)84-47-53-25-13-7-14-26-53)71(37-59(61)75)86-67-33-17-29-63(55(67)41-78)82-45-51-21-9-5-10-22-51)50-76(3,4)60-38-72(87-68-34-18-30-64(56(68)42-79)83-46-52-23-11-6-12-24-52)74(40-62(60)77)89-70-36-20-32-66(58(70)44-81)85-48-54-27-15-8-16-28-54/h5-40H,45-50H2,1-4H3
InChIKeyNXOHEJXWMVBIRY-UHFFFAOYSA-N
MW1169.35 g/mol
LogP18.31
Rot. Bonds20

About 2-phenylmethoxy-6-[[5',6,6'-tris(2-cyano-3-phenylmethoxyphenoxy)-1',1',3,3-tetramethyl-1,3'-spirobi[2H-indene]-5-yl]oxy]benzonitrile

2-phenylmethoxy-6-[[5',6,6'-tris(2-cyano-3-phenylmethoxyphenoxy)-1',1',3,3-tetramethyl-1,3'-spirobi[2H-indene]-5-yl]oxy]benzonitrile (PubChem CID 129183024) has the molecular formula C77H60N4O8 and a molecular weight of 1169.35 g/mol. Its IUPAC name is 2-phenylmethoxy-6-[[5',6,6'-tris(2-cyano-3-phenylmethoxyphenoxy)-1',1',3,3-tetramethyl-1,3'-spirobi[2H-indene]-5-yl]oxy]benzonitrile.

Molecular Properties

Compound Name2-phenylmethoxy-6-[[5',6,6'-tris(2-cyano-3-phenylmethoxyphenoxy)-1',1',3,3-tetramethyl-1,3'-spirobi[2H-indene]-5-yl]oxy]benzonitrile
PubChem CID129183024
Molecular FormulaC77H60N4O8
Molecular Weight1169.35 g/mol
Exact Mass1168.44
IUPAC Name2-phenylmethoxy-6-[[5',6,6'-tris(2-cyano-3-phenylmethoxyphenoxy)-1',1',3,3-tetramethyl-1,3'-spirobi[2H-indene]-5-yl]oxy]benzonitrile
SMILESCC1(C)CC2(CC(C)(C)c3cc(Oc4cccc(OCc5ccccc5)c4C#N)c(Oc4cccc(OCc5ccccc5)c4C#N)cc32)c2cc(Oc3cccc(OCc4ccccc4)c3C#N)c(Oc3cccc(OCc4ccccc4)c3C#N)cc21
InChIInChI=1S/C77H60N4O8/c1-75(2)49-77(61-39-73(88-69-35-19-31-65(57(69)43-80)84-47-53-25-13-7-14-26-53)71(37-59(61)75)86-67-33-17-29-63(55(67)41-78)82-45-51-21-9-5-10-22-51)50-76(3,4)60-38-72(87-68-34-18-30-64(56(68)42-79)83-46-52-23-11-6-12-24-52)74(40-62(60)77)89-70-36-20-32-66(58(70)44-81)85-48-54-27-15-8-16-28-54/h5-40H,45-50H2,1-4H3
InChIKeyNXOHEJXWMVBIRY-UHFFFAOYSA-N
XLogP18.31
TPSA169.00 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001169.35
LogP ≤ 518.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 2-phenylmethoxy-6-[[5',6,6'-tris(2-cyano-3-phenylmethoxyphenoxy)-1',1',3,3-tetramethyl-1,3'-spirobi[2H-indene]-5-yl]oxy]benzonitrile with MolForge

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Related Compounds

2-(2-benzoyl-5-prop-2-enoxyphenoxy)-6-[[5',6,6'-tris[3-(2-benzoyl-5-prop-2-enoxyphenoxy)-2-cyanophenoxy]-1',1',3,3-tetramethyl-1,3'-spirobi[2H-indene]-5-yl]oxy]benzonitrile
CID 129182902
2-butoxy-6-phenylmethoxybenzonitrile
CID 90930969
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
2-[5-(2-cyano-3-phenylmethoxyphenoxy)-2-methylphenyl]acetic acid
CID 139786036
6-bromo-1,1,4,4-tetramethyl-7-phenylmethoxy-2,3-dihydronaphthalene
CID 22345420
2-[(3-chlorophenyl)methoxy]-6-methoxybenzonitrile
CID 53423180
1,1,1',1',6,6'-hexamethyl-5,5'-bis(phenylmethoxy)-3,3'-spirobi[2H-indene]-4,4'-dicarbaldehyde
CID 166859250
2-phenylmethoxybenzonitrile;propane
CID 142369146
1,1,4,4-tetramethyl-6-phenylmethoxy-2,3-dihydronaphthalene
CID 91488860
tetrabenzyl 1,1,1',1'-tetramethyl-3,3'-spirobi[2H-cyclopenta[b]phenazine]-7,7',8,8'-tetracarboxylate
CID 155072430
2,6-diphenoxybenzonitrile
CID 71353957
2,6-diethoxybenzonitrile
CID 3018118

Frequently Asked Questions

What is the IUPAC name of 2-phenylmethoxy-6-[[5',6,6'-tris(2-cyano-3-phenylmethoxyphenoxy)-1',1',3,3-tetramethyl-1,3'-spirobi[2H-indene]-5-yl]oxy]benzonitrile?
The IUPAC name of 2-phenylmethoxy-6-[[5',6,6'-tris(2-cyano-3-phenylmethoxyphenoxy)-1',1',3,3-tetramethyl-1,3'-spirobi[2H-indene]-5-yl]oxy]benzonitrile (CID 129183024) is 2-phenylmethoxy-6-[[5',6,6'-tris(2-cyano-3-phenylmethoxyphenoxy)-1',1',3,3-tetramethyl-1,3'-spirobi[2H-indene]-5-yl]oxy]benzonitrile.
What is the SMILES notation for 2-phenylmethoxy-6-[[5',6,6'-tris(2-cyano-3-phenylmethoxyphenoxy)-1',1',3,3-tetramethyl-1,3'-spirobi[2H-indene]-5-yl]oxy]benzonitrile?
The canonical SMILES for 2-phenylmethoxy-6-[[5',6,6'-tris(2-cyano-3-phenylmethoxyphenoxy)-1',1',3,3-tetramethyl-1,3'-spirobi[2H-indene]-5-yl]oxy]benzonitrile is CC1(C)CC2(CC(C)(C)c3cc(Oc4cccc(OCc5ccccc5)c4C#N)c(Oc4cccc(OCc5ccccc5)c4C#N)cc32)c2cc(Oc3cccc(OCc4ccccc4)c3C#N)c(Oc3cccc(OCc4ccccc4)c3C#N)cc21.
What is the InChIKey of 2-phenylmethoxy-6-[[5',6,6'-tris(2-cyano-3-phenylmethoxyphenoxy)-1',1',3,3-tetramethyl-1,3'-spirobi[2H-indene]-5-yl]oxy]benzonitrile?
The InChIKey is NXOHEJXWMVBIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H60N4O8/c1-75(2)49-77(61-39-73(88-69-35-19-31-65(57(69)43-80)84-47-53-25-13-7-14-26-53)71(37-59(61)75)86-67-33-17-29-63(55(67)41-78)82-45-51-21-9-5-10-22-51)50-76(3,4)60-38-72(87-68-34-18-30-64(56(68)42-79)83-46-52-23-11-6-12-24-52)74(40-62(60)77)89-70-36-20-32-66(58(70)44-81)85-48-54-27-15-8-16-28-54/h5-40H,45-50H2,1-4H3.
What are the key properties of 2-phenylmethoxy-6-[[5',6,6'-tris(2-cyano-3-phenylmethoxyphenoxy)-1',1',3,3-tetramethyl-1,3'-spirobi[2H-indene]-5-yl]oxy]benzonitrile?
2-phenylmethoxy-6-[[5',6,6'-tris(2-cyano-3-phenylmethoxyphenoxy)-1',1',3,3-tetramethyl-1,3'-spirobi[2H-indene]-5-yl]oxy]benzonitrile has a molecular weight of 1169.35 g/mol, XLogP of 18.31, 20 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylmethoxy-6-[[5',6,6'-tris(2-cyano-3-phenylmethoxyphenoxy)-1',1',3,3-tetramethyl-1,3'-spirobi[2H-indene]-5-yl]oxy]benzonitrile is sourced from PubChem (CID 129183024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).