(4E)-2-tert-butyl-6-[5-[(3Z)-5-tert-butyl-3-[[(4-chlorophenyl)diazenyl]methylidene]-6-oxocyclohexa-1,4-dien-1-yl]-2,5-dimethylhexan-2-yl]-4-[[(4-fluorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one

C42H48ClFN4O2 — CID 163777829

IUPAC(4E)-2-tert-butyl-6-[5-[(3Z)-5-tert-butyl-3-[[(4-chlorophenyl)diazenyl]methylidene]-6-oxocyclohexa-1,4-dien-1-yl]-2,5-dimethylhexan-2-yl]-4-[[(4-fluorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=C/C(=C/N=N/c2ccc(Cl)cc2)C=C(C(C)(C)CCC(C)(C)C2=C/C(=C/N=N/c3ccc(F)cc3)C=C(C(C)(C)C)C2=O)C1=O
InChIInChI=1S/C42H48ClFN4O2/c1-39(2,3)33-21-27(25-45-47-31-15-11-29(43)12-16-31)23-35(37(33)49)41(7,8)19-20-42(9,10)36-24-28(22-34(38(36)50)40(4,5)6)26-46-48-32-17-13-30(44)14-18-32/h11-18,21-26H,19-20H2,1-10H3/b27-25-,28-26+,47-45+,48-46+
InChIKeyMMAHCKOQZPLWAC-IKAIRCFDSA-N
MW695.32 g/mol
LogP12.91
Rot. Bonds9

About (4E)-2-tert-butyl-6-[5-[(3Z)-5-tert-butyl-3-[[(4-chlorophenyl)diazenyl]methylidene]-6-oxocyclohexa-1,4-dien-1-yl]-2,5-dimethylhexan-2-yl]-4-[[(4-fluorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one

(4E)-2-tert-butyl-6-[5-[(3Z)-5-tert-butyl-3-[[(4-chlorophenyl)diazenyl]methylidene]-6-oxocyclohexa-1,4-dien-1-yl]-2,5-dimethylhexan-2-yl]-4-[[(4-fluorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one (PubChem CID 163777829) has the molecular formula C42H48ClFN4O2 and a molecular weight of 695.32 g/mol. Its IUPAC name is (4E)-2-tert-butyl-6-[5-[(3Z)-5-tert-butyl-3-[[(4-chlorophenyl)diazenyl]methylidene]-6-oxocyclohexa-1,4-dien-1-yl]-2,5-dimethylhexan-2-yl]-4-[[(4-fluorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name(4E)-2-tert-butyl-6-[5-[(3Z)-5-tert-butyl-3-[[(4-chlorophenyl)diazenyl]methylidene]-6-oxocyclohexa-1,4-dien-1-yl]-2,5-dimethylhexan-2-yl]-4-[[(4-fluorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one
PubChem CID163777829
Molecular FormulaC42H48ClFN4O2
Molecular Weight695.32 g/mol
Exact Mass694.34
IUPAC Name(4E)-2-tert-butyl-6-[5-[(3Z)-5-tert-butyl-3-[[(4-chlorophenyl)diazenyl]methylidene]-6-oxocyclohexa-1,4-dien-1-yl]-2,5-dimethylhexan-2-yl]-4-[[(4-fluorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=C/C(=C/N=N/c2ccc(Cl)cc2)C=C(C(C)(C)CCC(C)(C)C2=C/C(=C/N=N/c3ccc(F)cc3)C=C(C(C)(C)C)C2=O)C1=O
InChIInChI=1S/C42H48ClFN4O2/c1-39(2,3)33-21-27(25-45-47-31-15-11-29(43)12-16-31)23-35(37(33)49)41(7,8)19-20-42(9,10)36-24-28(22-34(38(36)50)40(4,5)6)26-46-48-32-17-13-30(44)14-18-32/h11-18,21-26H,19-20H2,1-10H3/b27-25-,28-26+,47-45+,48-46+
InChIKeyMMAHCKOQZPLWAC-IKAIRCFDSA-N
XLogP12.91
TPSA83.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.32
LogP ≤ 512.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-2-tert-butyl-6-[5-[(3Z)-5-tert-butyl-3-[[(4-chlorophenyl)diazenyl]methylidene]-6-oxocyclohexa-1,4-dien-1-yl]-2,5-dimethylhexan-2-yl]-4-[[(4-fluorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one?
The IUPAC name of (4E)-2-tert-butyl-6-[5-[(3Z)-5-tert-butyl-3-[[(4-chlorophenyl)diazenyl]methylidene]-6-oxocyclohexa-1,4-dien-1-yl]-2,5-dimethylhexan-2-yl]-4-[[(4-fluorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one (CID 163777829) is (4E)-2-tert-butyl-6-[5-[(3Z)-5-tert-butyl-3-[[(4-chlorophenyl)diazenyl]methylidene]-6-oxocyclohexa-1,4-dien-1-yl]-2,5-dimethylhexan-2-yl]-4-[[(4-fluorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one.
What is the SMILES notation for (4E)-2-tert-butyl-6-[5-[(3Z)-5-tert-butyl-3-[[(4-chlorophenyl)diazenyl]methylidene]-6-oxocyclohexa-1,4-dien-1-yl]-2,5-dimethylhexan-2-yl]-4-[[(4-fluorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one?
The canonical SMILES for (4E)-2-tert-butyl-6-[5-[(3Z)-5-tert-butyl-3-[[(4-chlorophenyl)diazenyl]methylidene]-6-oxocyclohexa-1,4-dien-1-yl]-2,5-dimethylhexan-2-yl]-4-[[(4-fluorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one is CC(C)(C)C1=C/C(=C/N=N/c2ccc(Cl)cc2)C=C(C(C)(C)CCC(C)(C)C2=C/C(=C/N=N/c3ccc(F)cc3)C=C(C(C)(C)C)C2=O)C1=O.
What is the InChIKey of (4E)-2-tert-butyl-6-[5-[(3Z)-5-tert-butyl-3-[[(4-chlorophenyl)diazenyl]methylidene]-6-oxocyclohexa-1,4-dien-1-yl]-2,5-dimethylhexan-2-yl]-4-[[(4-fluorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one?
The InChIKey is MMAHCKOQZPLWAC-IKAIRCFDSA-N. The full InChI is InChI=1S/C42H48ClFN4O2/c1-39(2,3)33-21-27(25-45-47-31-15-11-29(43)12-16-31)23-35(37(33)49)41(7,8)19-20-42(9,10)36-24-28(22-34(38(36)50)40(4,5)6)26-46-48-32-17-13-30(44)14-18-32/h11-18,21-26H,19-20H2,1-10H3/b27-25-,28-26+,47-45+,48-46+.
What are the key properties of (4E)-2-tert-butyl-6-[5-[(3Z)-5-tert-butyl-3-[[(4-chlorophenyl)diazenyl]methylidene]-6-oxocyclohexa-1,4-dien-1-yl]-2,5-dimethylhexan-2-yl]-4-[[(4-fluorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one?
(4E)-2-tert-butyl-6-[5-[(3Z)-5-tert-butyl-3-[[(4-chlorophenyl)diazenyl]methylidene]-6-oxocyclohexa-1,4-dien-1-yl]-2,5-dimethylhexan-2-yl]-4-[[(4-fluorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one has a molecular weight of 695.32 g/mol, XLogP of 12.91, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-tert-butyl-6-[5-[(3Z)-5-tert-butyl-3-[[(4-chlorophenyl)diazenyl]methylidene]-6-oxocyclohexa-1,4-dien-1-yl]-2,5-dimethylhexan-2-yl]-4-[[(4-fluorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 163777829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).