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

C47H56O3 — CID 142932691

IUPAC2,6-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
SMILESC=C/C=C\C(=C/C)C(=C1C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1)c1ccc(C(=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)c2ccccc2)o1
InChIInChI=1S/C47H56O3/c1-15-17-21-30(16-2)40(32-26-34(44(3,4)5)42(48)35(27-32)45(6,7)8)38-24-25-39(50-38)41(31-22-19-18-20-23-31)33-28-36(46(9,10)11)43(49)37(29-33)47(12,13)14/h15-29H,1H2,2-14H3/b21-17-,30-16+
InChIKeyYIPKCZOMFDAZGT-MNNKJKQESA-N
MW668.96 g/mol
LogP12.58
Rot. Bonds6

About 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

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 (PubChem CID 142932691) has the molecular formula C47H56O3 and a molecular weight of 668.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,6-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
PubChem CID142932691
Molecular FormulaC47H56O3
Molecular Weight668.96 g/mol
Exact Mass668.42
IUPAC Name2,6-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
SMILESC=C/C=C\C(=C/C)C(=C1C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1)c1ccc(C(=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)c2ccccc2)o1
InChIInChI=1S/C47H56O3/c1-15-17-21-30(16-2)40(32-26-34(44(3,4)5)42(48)35(27-32)45(6,7)8)38-24-25-39(50-38)41(31-22-19-18-20-23-31)33-28-36(46(9,10)11)43(49)37(29-33)47(12,13)14/h15-29H,1H2,2-14H3/b21-17-,30-16+
InChIKeyYIPKCZOMFDAZGT-MNNKJKQESA-N
XLogP12.58
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.96
LogP ≤ 512.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

2,6-ditert-butyl-4-[[5-[(3,5-ditert-butyl-4-methylidenecyclohexa-2,5-dien-1-ylidene)-phenylmethyl]furan-2-yl]-phenylmethylidene]cyclohexa-2,5-dien-1-one
CID 66827770
4-[bis(diphenylphosphoryl)methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one
CID 15093577
[(2E,4Z)-hepta-2,4,6-trien-3-yl]benzene
CID 12628363
2-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzoic acid
CID 23216116
(2E)-1-phenylpenta-2,4-dien-1-one
CID 11019140
(2E,3Z)-1-(3-benzoyl-5-methylphenyl)-2-ethylidenehexa-3,5-dien-1-one;ethane
CID 144619668
ethane;(2E,3Z,5Z)-2-ethylidene-1-phenylhepta-3,5-dien-1-one
CID 143624679
[(2Z,6Z)-4,5-dimethylidenenona-2,6,8-trien-3-yl]benzene
CID 142604894
[(2Z,4Z)-2-methoxyhepta-2,4,6-trien-3-yl]benzene
CID 89247777
(3Z)-5,6-dimethylhepta-1,3,5-triene;ethane;prop-1-en-2-ylbenzene
CID 143844790
CID 100947927
CID 100947927
N-(3,3-dimethylbut-1-enyl)benzamide
CID 134831914

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C/C=C\C(=C/C)C(=C1C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1)c1ccc(C(=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)c2ccccc2)o1.
What is the InChIKey of 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?
The InChIKey is YIPKCZOMFDAZGT-MNNKJKQESA-N. The full InChI is InChI=1S/C47H56O3/c1-15-17-21-30(16-2)40(32-26-34(44(3,4)5)42(48)35(27-32)45(6,7)8)38-24-25-39(50-38)41(31-22-19-18-20-23-31)33-28-36(46(9,10)11)43(49)37(29-33)47(12,13)14/h15-29H,1H2,2-14H3/b21-17-,30-16+.
What are the key properties of 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?
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 has a molecular weight of 668.96 g/mol, XLogP of 12.58, 6 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-[[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 is sourced from PubChem (CID 142932691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).