2,6-ditert-butyl-4-[5,6-dibenzoyl-3-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-7,7-dimethyl-2-bicyclo[2.2.1]hept-5-enylidene]cyclohexa-2,5-dien-1-one

C51H58O4 — CID 177433617

IUPAC2,6-ditert-butyl-4-[5,6-dibenzoyl-3-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-7,7-dimethyl-2-bicyclo[2.2.1]hept-5-enylidene]cyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(=C2C(=C3C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C3)C3C(C(=O)c4ccccc4)=C(C(=O)c4ccccc4)C2C3(C)C)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C51H58O4/c1-47(2,3)33-25-31(26-34(45(33)54)48(4,5)6)37-38(32-27-35(49(7,8)9)46(55)36(28-32)50(10,11)12)42-40(44(53)30-23-19-16-20-24-30)39(41(37)51(42,13)14)43(52)29-21-17-15-18-22-29/h15-28,41-42H,1-14H3
InChIKeyPIXHLNHWEDGDLJ-UHFFFAOYSA-N
MW735.02 g/mol
LogP11.98
Rot. Bonds4

About 2,6-ditert-butyl-4-[5,6-dibenzoyl-3-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-7,7-dimethyl-2-bicyclo[2.2.1]hept-5-enylidene]cyclohexa-2,5-dien-1-one

2,6-ditert-butyl-4-[5,6-dibenzoyl-3-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-7,7-dimethyl-2-bicyclo[2.2.1]hept-5-enylidene]cyclohexa-2,5-dien-1-one (PubChem CID 177433617) has the molecular formula C51H58O4 and a molecular weight of 735.02 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[5,6-dibenzoyl-3-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-7,7-dimethyl-2-bicyclo[2.2.1]hept-5-enylidene]cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[5,6-dibenzoyl-3-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-7,7-dimethyl-2-bicyclo[2.2.1]hept-5-enylidene]cyclohexa-2,5-dien-1-one
PubChem CID177433617
Molecular FormulaC51H58O4
Molecular Weight735.02 g/mol
Exact Mass734.43
IUPAC Name2,6-ditert-butyl-4-[5,6-dibenzoyl-3-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-7,7-dimethyl-2-bicyclo[2.2.1]hept-5-enylidene]cyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(=C2C(=C3C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C3)C3C(C(=O)c4ccccc4)=C(C(=O)c4ccccc4)C2C3(C)C)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C51H58O4/c1-47(2,3)33-25-31(26-34(45(33)54)48(4,5)6)37-38(32-27-35(49(7,8)9)46(55)36(28-32)50(10,11)12)42-40(44(53)30-23-19-16-20-24-30)39(41(37)51(42,13)14)43(52)29-21-17-15-18-22-29/h15-28,41-42H,1-14H3
InChIKeyPIXHLNHWEDGDLJ-UHFFFAOYSA-N
XLogP11.98
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.02
LogP ≤ 511.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2,6-ditert-butyl-4-[5,6-dibenzoyl-3-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-7,7-dimethyl-2-bicyclo[2.2.1]hept-5-enylidene]cyclohexa-2,5-dien-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2-dimethylpropane;diphenylmethanone
CID 159191976
diphenylmethanone;gold
CID 174931146
2-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzoic acid
CID 23216116
diphenylmethanone;ethane
CID 158014879
diphenylmethanone
CID 3102
2-(2-tert-butyl-1,3-dioxolan-2-yl)-1-phenylethanone
CID 14491690
4-[bis(diphenylphosphoryl)methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one
CID 15093577
(3-methoxy-2,2,4,4-tetramethylcyclobutyl) benzoate
CID 118321450
bis(diphenylmethanone);dihydrochloride
CID 69107757
disodium;diphenylmethanone
CID 19380838
cobalt(2+);diphenylmethanone
CID 19033779
(1S,2R)-2-benzoyl-5,7-ditert-butyl-1-[4-(trifluoromethyl)phenyl]spiro[2.5]octa-4,7-dien-6-one
CID 122370584

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[5,6-dibenzoyl-3-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-7,7-dimethyl-2-bicyclo[2.2.1]hept-5-enylidene]cyclohexa-2,5-dien-1-one?
The IUPAC name of 2,6-ditert-butyl-4-[5,6-dibenzoyl-3-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-7,7-dimethyl-2-bicyclo[2.2.1]hept-5-enylidene]cyclohexa-2,5-dien-1-one (CID 177433617) is 2,6-ditert-butyl-4-[5,6-dibenzoyl-3-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-7,7-dimethyl-2-bicyclo[2.2.1]hept-5-enylidene]cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,6-ditert-butyl-4-[5,6-dibenzoyl-3-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-7,7-dimethyl-2-bicyclo[2.2.1]hept-5-enylidene]cyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,6-ditert-butyl-4-[5,6-dibenzoyl-3-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-7,7-dimethyl-2-bicyclo[2.2.1]hept-5-enylidene]cyclohexa-2,5-dien-1-one is CC(C)(C)C1=CC(=C2C(=C3C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C3)C3C(C(=O)c4ccccc4)=C(C(=O)c4ccccc4)C2C3(C)C)C=C(C(C)(C)C)C1=O.
What is the InChIKey of 2,6-ditert-butyl-4-[5,6-dibenzoyl-3-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-7,7-dimethyl-2-bicyclo[2.2.1]hept-5-enylidene]cyclohexa-2,5-dien-1-one?
The InChIKey is PIXHLNHWEDGDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H58O4/c1-47(2,3)33-25-31(26-34(45(33)54)48(4,5)6)37-38(32-27-35(49(7,8)9)46(55)36(28-32)50(10,11)12)42-40(44(53)30-23-19-16-20-24-30)39(41(37)51(42,13)14)43(52)29-21-17-15-18-22-29/h15-28,41-42H,1-14H3.
What are the key properties of 2,6-ditert-butyl-4-[5,6-dibenzoyl-3-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-7,7-dimethyl-2-bicyclo[2.2.1]hept-5-enylidene]cyclohexa-2,5-dien-1-one?
2,6-ditert-butyl-4-[5,6-dibenzoyl-3-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-7,7-dimethyl-2-bicyclo[2.2.1]hept-5-enylidene]cyclohexa-2,5-dien-1-one has a molecular weight of 735.02 g/mol, XLogP of 11.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[5,6-dibenzoyl-3-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-7,7-dimethyl-2-bicyclo[2.2.1]hept-5-enylidene]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 177433617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).