2,6-ditert-butyl-4-[(4-tert-butylphenyl)-[5-[(4-tert-butylphenyl)-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]furan-2-yl]methylidene]cyclohexa-2,5-dien-1-one

C54H68O3 — CID 20823573

IUPAC2,6-ditert-butyl-4-[(4-tert-butylphenyl)-[5-[(4-tert-butylphenyl)-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]furan-2-yl]methylidene]cyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(=C(c2ccc(C(C)(C)C)cc2)c2ccc(C(=C3C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C3)c3ccc(C(C)(C)C)cc3)o2)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C54H68O3/c1-49(2,3)37-23-19-33(20-24-37)45(35-29-39(51(7,8)9)47(55)40(30-35)52(10,11)12)43-27-28-44(57-43)46(34-21-25-38(26-22-34)50(4,5)6)36-31-41(53(13,14)15)48(56)42(32-36)54(16,17)18/h19-32H,1-18H3
InChIKeyVNLWZVVTIOFOQA-UHFFFAOYSA-N
MW765.14 g/mol
LogP14.53
Rot. Bonds4

About 2,6-ditert-butyl-4-[(4-tert-butylphenyl)-[5-[(4-tert-butylphenyl)-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]furan-2-yl]methylidene]cyclohexa-2,5-dien-1-one

2,6-ditert-butyl-4-[(4-tert-butylphenyl)-[5-[(4-tert-butylphenyl)-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]furan-2-yl]methylidene]cyclohexa-2,5-dien-1-one (PubChem CID 20823573) has the molecular formula C54H68O3 and a molecular weight of 765.14 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[(4-tert-butylphenyl)-[5-[(4-tert-butylphenyl)-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]furan-2-yl]methylidene]cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[(4-tert-butylphenyl)-[5-[(4-tert-butylphenyl)-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]furan-2-yl]methylidene]cyclohexa-2,5-dien-1-one
PubChem CID20823573
Molecular FormulaC54H68O3
Molecular Weight765.14 g/mol
Exact Mass764.52
IUPAC Name2,6-ditert-butyl-4-[(4-tert-butylphenyl)-[5-[(4-tert-butylphenyl)-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]furan-2-yl]methylidene]cyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(=C(c2ccc(C(C)(C)C)cc2)c2ccc(C(=C3C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C3)c3ccc(C(C)(C)C)cc3)o2)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C54H68O3/c1-49(2,3)37-23-19-33(20-24-37)45(35-29-39(51(7,8)9)47(55)40(30-35)52(10,11)12)43-27-28-44(57-43)46(34-21-25-38(26-22-34)50(4,5)6)36-31-41(53(13,14)15)48(56)42(32-36)54(16,17)18/h19-32H,1-18H3
InChIKeyVNLWZVVTIOFOQA-UHFFFAOYSA-N
XLogP14.53
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.14
LogP ≤ 514.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2,6-ditert-butyl-4-[(4-tert-butylphenyl)-[5-[(4-tert-butylphenyl)-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]furan-2-yl]methylidene]cyclohexa-2,5-dien-1-one with MolForge

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Launch Full Analysis

Related Compounds

2,6-ditert-butyl-4-[[5-[(2E,3Z)-1-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2-ethylidenehexa-3,5-dienyl]furan-2-yl]-phenylmethylidene]cyclohexa-2,5-dien-1-one
CID 142932691
CID 100947927
CID 100947927
CID 101059564
CID 101059564
2,3-bis(4-tert-butylbenzoyl)-1,4-bis(4-tert-butylphenyl)but-2-ene-1,4-dione
CID 15471929
2,6-ditert-butyl-4-[[5-[[(3R)-3,5-ditert-butyl-4-hydroxycyclohexylidene]-[4-(methylamino)phenyl]methyl]thiophen-2-yl]-[4-(methylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-one
CID 142932693
4-tert-butylbenzoic acid;copper
CID 67780260
CID 67550053
CID 67550053
copper 4-tert-butylbenzoic acid
CID 54604773
methyl 4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzoate
CID 164672982
CID 157428380
CID 157428380
1-(4-tert-butylphenyl)propane-2,2-diol
CID 175500089
[amino-(4-tert-butylphenyl)methylidene]azanium
CID 6346947

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[(4-tert-butylphenyl)-[5-[(4-tert-butylphenyl)-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]furan-2-yl]methylidene]cyclohexa-2,5-dien-1-one?
The IUPAC name of 2,6-ditert-butyl-4-[(4-tert-butylphenyl)-[5-[(4-tert-butylphenyl)-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]furan-2-yl]methylidene]cyclohexa-2,5-dien-1-one (CID 20823573) is 2,6-ditert-butyl-4-[(4-tert-butylphenyl)-[5-[(4-tert-butylphenyl)-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]furan-2-yl]methylidene]cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,6-ditert-butyl-4-[(4-tert-butylphenyl)-[5-[(4-tert-butylphenyl)-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]furan-2-yl]methylidene]cyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,6-ditert-butyl-4-[(4-tert-butylphenyl)-[5-[(4-tert-butylphenyl)-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]furan-2-yl]methylidene]cyclohexa-2,5-dien-1-one is CC(C)(C)C1=CC(=C(c2ccc(C(C)(C)C)cc2)c2ccc(C(=C3C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C3)c3ccc(C(C)(C)C)cc3)o2)C=C(C(C)(C)C)C1=O.
What is the InChIKey of 2,6-ditert-butyl-4-[(4-tert-butylphenyl)-[5-[(4-tert-butylphenyl)-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]furan-2-yl]methylidene]cyclohexa-2,5-dien-1-one?
The InChIKey is VNLWZVVTIOFOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H68O3/c1-49(2,3)37-23-19-33(20-24-37)45(35-29-39(51(7,8)9)47(55)40(30-35)52(10,11)12)43-27-28-44(57-43)46(34-21-25-38(26-22-34)50(4,5)6)36-31-41(53(13,14)15)48(56)42(32-36)54(16,17)18/h19-32H,1-18H3.
What are the key properties of 2,6-ditert-butyl-4-[(4-tert-butylphenyl)-[5-[(4-tert-butylphenyl)-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]furan-2-yl]methylidene]cyclohexa-2,5-dien-1-one?
2,6-ditert-butyl-4-[(4-tert-butylphenyl)-[5-[(4-tert-butylphenyl)-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]furan-2-yl]methylidene]cyclohexa-2,5-dien-1-one has a molecular weight of 765.14 g/mol, XLogP of 14.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[(4-tert-butylphenyl)-[5-[(4-tert-butylphenyl)-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]furan-2-yl]methylidene]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 20823573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).