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

C113H84N4O16 — CID 129182902

IUPAC2-(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
SMILESC=CCOc1ccc(C(=O)c2ccccc2)c(Oc2cccc(Oc3cc4c(cc3Oc3cccc(Oc5cc(OCC=C)ccc5C(=O)c5ccccc5)c3C#N)C3(CC4(C)C)CC(C)(C)c4cc(Oc5cccc(Oc6cc(OCC=C)ccc6C(=O)c6ccccc6)c5C#N)c(Oc5cccc(Oc6cc(OCC=C)ccc6C(=O)c6ccccc6)c5C#N)cc43)c2C#N)c1
InChIInChI=1S/C113H84N4O16/c1-9-53-122-75-45-49-79(107(118)71-29-17-13-18-30-71)99(57-75)126-91-37-25-41-95(83(91)65-114)130-103-61-87-89(63-105(103)132-97-43-27-39-93(85(97)67-116)128-101-59-77(124-55-11-3)47-51-81(101)109(120)73-33-21-15-22-34-73)113(69-111(87,5)6)70-112(7,8)88-62-104(131-96-42-26-38-92(84(96)66-115)127-100-58-76(123-54-10-2)46-50-80(100)108(119)72-31-19-14-20-32-72)106(64-90(88)113)133-98-44-28-40-94(86(98)68-117)129-102-60-78(125-56-12-4)48-52-82(102)110(121)74-35-23-16-24-36-74/h9-52,57-64H,1-4,53-56,69-70H2,5-8H3
InChIKeySSOFEAGVYTXBTA-UHFFFAOYSA-N
MW1753.93 g/mol
LogP26.34
Rot. Bonds36

About 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

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 (PubChem CID 129182902) has the molecular formula C113H84N4O16 and a molecular weight of 1753.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID129182902
Molecular FormulaC113H84N4O16
Molecular Weight1753.93 g/mol
Exact Mass1752.59
IUPAC Name2-(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
SMILESC=CCOc1ccc(C(=O)c2ccccc2)c(Oc2cccc(Oc3cc4c(cc3Oc3cccc(Oc5cc(OCC=C)ccc5C(=O)c5ccccc5)c3C#N)C3(CC4(C)C)CC(C)(C)c4cc(Oc5cccc(Oc6cc(OCC=C)ccc6C(=O)c6ccccc6)c5C#N)c(Oc5cccc(Oc6cc(OCC=C)ccc6C(=O)c6ccccc6)c5C#N)cc43)c2C#N)c1
InChIInChI=1S/C113H84N4O16/c1-9-53-122-75-45-49-79(107(118)71-29-17-13-18-30-71)99(57-75)126-91-37-25-41-95(83(91)65-114)130-103-61-87-89(63-105(103)132-97-43-27-39-93(85(97)67-116)128-101-59-77(124-55-11-3)47-51-81(101)109(120)73-33-21-15-22-34-73)113(69-111(87,5)6)70-112(7,8)88-62-104(131-96-42-26-38-92(84(96)66-115)127-100-58-76(123-54-10-2)46-50-80(100)108(119)72-31-19-14-20-32-72)106(64-90(88)113)133-98-44-28-40-94(86(98)68-117)129-102-60-78(125-56-12-4)48-52-82(102)110(121)74-35-23-16-24-36-74/h9-52,57-64H,1-4,53-56,69-70H2,5-8H3
InChIKeySSOFEAGVYTXBTA-UHFFFAOYSA-N
XLogP26.34
TPSA274.20 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds36
Heavy Atoms133
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001753.93
LogP ≤ 526.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
bis(4-methoxy-2-prop-2-enoxyphenyl)methanone
CID 134843871
[2,4-bis(prop-2-ynoxy)phenyl]-phenylmethanone
CID 154134222
[3-hydroxy-2-(2-hydroxyphenoxy)phenyl]-(4-prop-2-enoxyphenyl)methanone
CID 175988211
2-[4-[4-(2-cyano-3-methylphenoxy)benzoyl]phenoxy]-6-methylbenzonitrile
CID 155642413
(2-butoxy-4-methoxyphenyl)-phenylmethanone
CID 18335918
1,1,1',1'-tetramethyl-4,4',5,5',6,6'-hexakis(prop-2-enoxy)-3,3'-spirobi[2H-indene]
CID 139480593
1-(4-benzoyl-3-ethoxyphenyl)prop-2-en-1-one
CID 90156822
2,4-diethoxy-N-(3-prop-2-enoxyphenyl)benzamide
CID 17086764
4-[[2,4-dibenzoyl-5-[(4-methoxyphenyl)methoxy]phenoxy]methyl]benzonitrile
CID 10325338
4-benzoyl-3-(4-carboxyphenoxy)benzoic acid
CID 70204414

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCOc1ccc(C(=O)c2ccccc2)c(Oc2cccc(Oc3cc4c(cc3Oc3cccc(Oc5cc(OCC=C)ccc5C(=O)c5ccccc5)c3C#N)C3(CC4(C)C)CC(C)(C)c4cc(Oc5cccc(Oc6cc(OCC=C)ccc6C(=O)c6ccccc6)c5C#N)c(Oc5cccc(Oc6cc(OCC=C)ccc6C(=O)c6ccccc6)c5C#N)cc43)c2C#N)c1.
What is the InChIKey of 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?
The InChIKey is SSOFEAGVYTXBTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C113H84N4O16/c1-9-53-122-75-45-49-79(107(118)71-29-17-13-18-30-71)99(57-75)126-91-37-25-41-95(83(91)65-114)130-103-61-87-89(63-105(103)132-97-43-27-39-93(85(97)67-116)128-101-59-77(124-55-11-3)47-51-81(101)109(120)73-33-21-15-22-34-73)113(69-111(87,5)6)70-112(7,8)88-62-104(131-96-42-26-38-92(84(96)66-115)127-100-58-76(123-54-10-2)46-50-80(100)108(119)72-31-19-14-20-32-72)106(64-90(88)113)133-98-44-28-40-94(86(98)68-117)129-102-60-78(125-56-12-4)48-52-82(102)110(121)74-35-23-16-24-36-74/h9-52,57-64H,1-4,53-56,69-70H2,5-8H3.
What are the key properties of 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?
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 has a molecular weight of 1753.93 g/mol, XLogP of 26.34, 36 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 129182902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).