[3,6,7,10,11-pentakis[[2-methyl-4-(2-oxobut-3-enyl)benzoyl]oxy]triphenylen-2-yl] 2-methyl-4-(2-oxobut-3-enyl)benzoate

C90H72O18 — CID 121297884

IUPAC[3,6,7,10,11-pentakis[[2-methyl-4-(2-oxobut-3-enyl)benzoyl]oxy]triphenylen-2-yl] 2-methyl-4-(2-oxobut-3-enyl)benzoate
SMILESC=CC(=O)Cc1ccc(C(=O)Oc2cc3c4cc(OC(=O)c5ccc(CC(=O)C=C)cc5C)c(OC(=O)c5ccc(CC(=O)C=C)cc5C)cc4c4cc(OC(=O)c5ccc(CC(=O)C=C)cc5C)c(OC(=O)c5ccc(CC(=O)C=C)cc5C)cc4c3cc2OC(=O)c2ccc(CC(=O)C=C)cc2C)c(C)c1
InChIInChI=1S/C90H72O18/c1-13-61(91)37-55-19-25-67(49(7)31-55)85(97)103-79-43-73-74(44-80(79)104-86(98)68-26-20-56(32-50(68)8)38-62(92)14-2)76-46-82(106-88(100)70-28-22-58(34-52(70)10)40-64(94)16-4)84(108-90(102)72-30-24-60(36-54(72)12)42-66(96)18-6)48-78(76)77-47-83(107-89(101)71-29-23-59(35-53(71)11)41-65(95)17-5)81(45-75(73)77)105-87(99)69-27-21-57(33-51(69)9)39-63(93)15-3/h13-36,43-48H,1-6,37-42H2,7-12H3
InChIKeyTZIBRRIOJHOZLC-UHFFFAOYSA-N
MW1441.55 g/mol
LogP16.10
Rot. Bonds30

About [3,6,7,10,11-pentakis[[2-methyl-4-(2-oxobut-3-enyl)benzoyl]oxy]triphenylen-2-yl] 2-methyl-4-(2-oxobut-3-enyl)benzoate

[3,6,7,10,11-pentakis[[2-methyl-4-(2-oxobut-3-enyl)benzoyl]oxy]triphenylen-2-yl] 2-methyl-4-(2-oxobut-3-enyl)benzoate (PubChem CID 121297884) has the molecular formula C90H72O18 and a molecular weight of 1441.55 g/mol. Its IUPAC name is [3,6,7,10,11-pentakis[[2-methyl-4-(2-oxobut-3-enyl)benzoyl]oxy]triphenylen-2-yl] 2-methyl-4-(2-oxobut-3-enyl)benzoate.

Molecular Properties

Compound Name[3,6,7,10,11-pentakis[[2-methyl-4-(2-oxobut-3-enyl)benzoyl]oxy]triphenylen-2-yl] 2-methyl-4-(2-oxobut-3-enyl)benzoate
PubChem CID121297884
Molecular FormulaC90H72O18
Molecular Weight1441.55 g/mol
Exact Mass1440.47
IUPAC Name[3,6,7,10,11-pentakis[[2-methyl-4-(2-oxobut-3-enyl)benzoyl]oxy]triphenylen-2-yl] 2-methyl-4-(2-oxobut-3-enyl)benzoate
SMILESC=CC(=O)Cc1ccc(C(=O)Oc2cc3c4cc(OC(=O)c5ccc(CC(=O)C=C)cc5C)c(OC(=O)c5ccc(CC(=O)C=C)cc5C)cc4c4cc(OC(=O)c5ccc(CC(=O)C=C)cc5C)c(OC(=O)c5ccc(CC(=O)C=C)cc5C)cc4c3cc2OC(=O)c2ccc(CC(=O)C=C)cc2C)c(C)c1
InChIInChI=1S/C90H72O18/c1-13-61(91)37-55-19-25-67(49(7)31-55)85(97)103-79-43-73-74(44-80(79)104-86(98)68-26-20-56(32-50(68)8)38-62(92)14-2)76-46-82(106-88(100)70-28-22-58(34-52(70)10)40-64(94)16-4)84(108-90(102)72-30-24-60(36-54(72)12)42-66(96)18-6)48-78(76)77-47-83(107-89(101)71-29-23-59(35-53(71)11)41-65(95)17-5)81(45-75(73)77)105-87(99)69-27-21-57(33-51(69)9)39-63(93)15-3/h13-36,43-48H,1-6,37-42H2,7-12H3
InChIKeyTZIBRRIOJHOZLC-UHFFFAOYSA-N
XLogP16.10
TPSA260.22 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds30
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001441.55
LogP ≤ 516.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze [3,6,7,10,11-pentakis[[2-methyl-4-(2-oxobut-3-enyl)benzoyl]oxy]triphenylen-2-yl] 2-methyl-4-(2-oxobut-3-enyl)benzoate with MolForge

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Related Compounds

1-(4-fluoro-3-methylphenyl)but-3-en-2-one
CID 141051945
methyl 4-(2-methoxy-2-oxoethyl)-2-methylbenzoate
CID 171792318
methyl 4-(3-chloro-2-oxopropyl)-2-methylbenzoate
CID 134635123
4-(hydroxymethyl)-2-methylbenzenecarboperoxoic acid
CID 56987862
ethyl 4-(3-chloro-2-oxopropyl)-2-methylbenzoate
CID 134614553
[2-chloro-4-[4-(2-oxobut-3-enyl)benzoyl]phenyl] acetate;1-(4-methylphenyl)but-3-en-2-one
CID 158770939
dinaphthalen-1-yl 2-methylbenzene-1,4-dicarboxylate
CID 139985706
prop-2-enyl 4-methyl-2-prop-2-enoyloxybenzoate
CID 174585078
1-(3-bromo-4-fluorophenyl)but-3-en-2-one
CID 103453521
ethyl 4-(bromomethyl)-2-methylbenzoate
CID 21257185
tert-butyl 4-ethyl-2-methylbenzoate
CID 123623163
[4-[4-(2-oxobut-3-enyl)phenyl]phenyl] prop-2-enoate
CID 134168478

Frequently Asked Questions

What is the IUPAC name of [3,6,7,10,11-pentakis[[2-methyl-4-(2-oxobut-3-enyl)benzoyl]oxy]triphenylen-2-yl] 2-methyl-4-(2-oxobut-3-enyl)benzoate?
The IUPAC name of [3,6,7,10,11-pentakis[[2-methyl-4-(2-oxobut-3-enyl)benzoyl]oxy]triphenylen-2-yl] 2-methyl-4-(2-oxobut-3-enyl)benzoate (CID 121297884) is [3,6,7,10,11-pentakis[[2-methyl-4-(2-oxobut-3-enyl)benzoyl]oxy]triphenylen-2-yl] 2-methyl-4-(2-oxobut-3-enyl)benzoate.
What is the SMILES notation for [3,6,7,10,11-pentakis[[2-methyl-4-(2-oxobut-3-enyl)benzoyl]oxy]triphenylen-2-yl] 2-methyl-4-(2-oxobut-3-enyl)benzoate?
The canonical SMILES for [3,6,7,10,11-pentakis[[2-methyl-4-(2-oxobut-3-enyl)benzoyl]oxy]triphenylen-2-yl] 2-methyl-4-(2-oxobut-3-enyl)benzoate is C=CC(=O)Cc1ccc(C(=O)Oc2cc3c4cc(OC(=O)c5ccc(CC(=O)C=C)cc5C)c(OC(=O)c5ccc(CC(=O)C=C)cc5C)cc4c4cc(OC(=O)c5ccc(CC(=O)C=C)cc5C)c(OC(=O)c5ccc(CC(=O)C=C)cc5C)cc4c3cc2OC(=O)c2ccc(CC(=O)C=C)cc2C)c(C)c1.
What is the InChIKey of [3,6,7,10,11-pentakis[[2-methyl-4-(2-oxobut-3-enyl)benzoyl]oxy]triphenylen-2-yl] 2-methyl-4-(2-oxobut-3-enyl)benzoate?
The InChIKey is TZIBRRIOJHOZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H72O18/c1-13-61(91)37-55-19-25-67(49(7)31-55)85(97)103-79-43-73-74(44-80(79)104-86(98)68-26-20-56(32-50(68)8)38-62(92)14-2)76-46-82(106-88(100)70-28-22-58(34-52(70)10)40-64(94)16-4)84(108-90(102)72-30-24-60(36-54(72)12)42-66(96)18-6)48-78(76)77-47-83(107-89(101)71-29-23-59(35-53(71)11)41-65(95)17-5)81(45-75(73)77)105-87(99)69-27-21-57(33-51(69)9)39-63(93)15-3/h13-36,43-48H,1-6,37-42H2,7-12H3.
What are the key properties of [3,6,7,10,11-pentakis[[2-methyl-4-(2-oxobut-3-enyl)benzoyl]oxy]triphenylen-2-yl] 2-methyl-4-(2-oxobut-3-enyl)benzoate?
[3,6,7,10,11-pentakis[[2-methyl-4-(2-oxobut-3-enyl)benzoyl]oxy]triphenylen-2-yl] 2-methyl-4-(2-oxobut-3-enyl)benzoate has a molecular weight of 1441.55 g/mol, XLogP of 16.10, 30 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [3,6,7,10,11-pentakis[[2-methyl-4-(2-oxobut-3-enyl)benzoyl]oxy]triphenylen-2-yl] 2-methyl-4-(2-oxobut-3-enyl)benzoate is sourced from PubChem (CID 121297884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).