4-[[5-[(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(4-phenylphenyl)methyl]furan-2-yl]-(4-phenylphenyl)methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one

C46H36O3 — CID 20823566

IUPAC4-[[5-[(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(4-phenylphenyl)methyl]furan-2-yl]-(4-phenylphenyl)methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one
SMILESCC1=CC(=C(c2ccc(-c3ccccc3)cc2)c2ccc(C(=C3C=C(C)C(=O)C(C)=C3)c3ccc(-c4ccccc4)cc3)o2)C=C(C)C1=O
InChIInChI=1S/C46H36O3/c1-29-25-39(26-30(2)45(29)47)43(37-19-15-35(16-20-37)33-11-7-5-8-12-33)41-23-24-42(49-41)44(40-27-31(3)46(48)32(4)28-40)38-21-17-36(18-22-38)34-13-9-6-10-14-34/h5-28H,1-4H3
InChIKeyYOPDRQFWODDDHF-UHFFFAOYSA-N
MW636.79 g/mol
LogP11.17
Rot. Bonds6

About 4-[[5-[(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(4-phenylphenyl)methyl]furan-2-yl]-(4-phenylphenyl)methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one

4-[[5-[(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(4-phenylphenyl)methyl]furan-2-yl]-(4-phenylphenyl)methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one (PubChem CID 20823566) has the molecular formula C46H36O3 and a molecular weight of 636.79 g/mol. Its IUPAC name is 4-[[5-[(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(4-phenylphenyl)methyl]furan-2-yl]-(4-phenylphenyl)methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-[[5-[(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(4-phenylphenyl)methyl]furan-2-yl]-(4-phenylphenyl)methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one
PubChem CID20823566
Molecular FormulaC46H36O3
Molecular Weight636.79 g/mol
Exact Mass636.27
IUPAC Name4-[[5-[(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(4-phenylphenyl)methyl]furan-2-yl]-(4-phenylphenyl)methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one
SMILESCC1=CC(=C(c2ccc(-c3ccccc3)cc2)c2ccc(C(=C3C=C(C)C(=O)C(C)=C3)c3ccc(-c4ccccc4)cc3)o2)C=C(C)C1=O
InChIInChI=1S/C46H36O3/c1-29-25-39(26-30(2)45(29)47)43(37-19-15-35(16-20-37)33-11-7-5-8-12-33)41-23-24-42(49-41)44(40-27-31(3)46(48)32(4)28-40)38-21-17-36(18-22-38)34-13-9-6-10-14-34/h5-28H,1-4H3
InChIKeyYOPDRQFWODDDHF-UHFFFAOYSA-N
XLogP11.17
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.79
LogP ≤ 511.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[[5-[(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(4-phenylphenyl)methyl]furan-2-yl]-(4-phenylphenyl)methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one with MolForge

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Related Compounds

4-hydroxy-5-[(4-phenylphenyl)methyl]cyclohexa-3,5-diene-1,2-dione
CID 51041684
(2-methylphenyl)-(4-phenylphenyl)methanethione
CID 134917705
(4-phenylphenyl) 5-methylfuran-2-carboxylate
CID 16552041
ethane;1-(4-phenylphenyl)ethanone
CID 123256888
3-bromo-4-(4-phenylphenyl)butan-2-one
CID 62393399
[(Z)-[chloro-(4-phenylphenyl)methylidene]amino] methanesulfonate
CID 134096844
N-[(4-methylphenyl)methyl]-4-phenylbenzamide
CID 1228171
N-(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzamide
CID 5089876
phenyl-(4-phenylphenyl)methanone
CID 155775877
(4-chloro-2-methylphenyl) 4-phenylbenzoate
CID 4850627
(4-phenylphenyl)methyl 3,4-dimethylbenzoate
CID 7794291
4-hydroxy-6-methyl-3-[(4-phenylphenyl)methyl]pyran-2-one
CID 151649957

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(4-phenylphenyl)methyl]furan-2-yl]-(4-phenylphenyl)methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one?
The IUPAC name of 4-[[5-[(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(4-phenylphenyl)methyl]furan-2-yl]-(4-phenylphenyl)methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one (CID 20823566) is 4-[[5-[(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(4-phenylphenyl)methyl]furan-2-yl]-(4-phenylphenyl)methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-[[5-[(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(4-phenylphenyl)methyl]furan-2-yl]-(4-phenylphenyl)methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-[[5-[(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(4-phenylphenyl)methyl]furan-2-yl]-(4-phenylphenyl)methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one is CC1=CC(=C(c2ccc(-c3ccccc3)cc2)c2ccc(C(=C3C=C(C)C(=O)C(C)=C3)c3ccc(-c4ccccc4)cc3)o2)C=C(C)C1=O.
What is the InChIKey of 4-[[5-[(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(4-phenylphenyl)methyl]furan-2-yl]-(4-phenylphenyl)methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one?
The InChIKey is YOPDRQFWODDDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H36O3/c1-29-25-39(26-30(2)45(29)47)43(37-19-15-35(16-20-37)33-11-7-5-8-12-33)41-23-24-42(49-41)44(40-27-31(3)46(48)32(4)28-40)38-21-17-36(18-22-38)34-13-9-6-10-14-34/h5-28H,1-4H3.
What are the key properties of 4-[[5-[(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(4-phenylphenyl)methyl]furan-2-yl]-(4-phenylphenyl)methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one?
4-[[5-[(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(4-phenylphenyl)methyl]furan-2-yl]-(4-phenylphenyl)methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one has a molecular weight of 636.79 g/mol, XLogP of 11.17, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(4-phenylphenyl)methyl]furan-2-yl]-(4-phenylphenyl)methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 20823566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).