4-[[[2-chloro-4-[2-[3-chloro-4-[(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]propan-2-yl]phenyl]diazenyl]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one

C33H30Cl2N4O2 — CID 20683546

IUPAC4-[[[2-chloro-4-[2-[3-chloro-4-[(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]propan-2-yl]phenyl]diazenyl]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one
SMILESCC1=CC(=C/N=N/c2ccc(C(C)(C)c3ccc(/N=N/C=C4C=C(C)C(=O)C(C)=C4)c(Cl)c3)cc2Cl)C=C(C)C1=O
InChIInChI=1S/C33H30Cl2N4O2/c1-19-11-23(12-20(2)31(19)40)17-36-38-29-9-7-25(15-27(29)34)33(5,6)26-8-10-30(28(35)16-26)39-37-18-24-13-21(3)32(41)22(4)14-24/h7-18H,1-6H3/b38-36+,39-37+
InChIKeyUYTLYOSAXUAOOU-NFSGFYSESA-N
MW585.54 g/mol
LogP10.21
Rot. Bonds6

About 4-[[[2-chloro-4-[2-[3-chloro-4-[(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]propan-2-yl]phenyl]diazenyl]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one

4-[[[2-chloro-4-[2-[3-chloro-4-[(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]propan-2-yl]phenyl]diazenyl]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one (PubChem CID 20683546) has the molecular formula C33H30Cl2N4O2 and a molecular weight of 585.54 g/mol. Its IUPAC name is 4-[[[2-chloro-4-[2-[3-chloro-4-[(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]propan-2-yl]phenyl]diazenyl]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-[[[2-chloro-4-[2-[3-chloro-4-[(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]propan-2-yl]phenyl]diazenyl]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one
PubChem CID20683546
Molecular FormulaC33H30Cl2N4O2
Molecular Weight585.54 g/mol
Exact Mass584.17
IUPAC Name4-[[[2-chloro-4-[2-[3-chloro-4-[(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]propan-2-yl]phenyl]diazenyl]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one
SMILESCC1=CC(=C/N=N/c2ccc(C(C)(C)c3ccc(/N=N/C=C4C=C(C)C(=O)C(C)=C4)c(Cl)c3)cc2Cl)C=C(C)C1=O
InChIInChI=1S/C33H30Cl2N4O2/c1-19-11-23(12-20(2)31(19)40)17-36-38-29-9-7-25(15-27(29)34)33(5,6)26-8-10-30(28(35)16-26)39-37-18-24-13-21(3)32(41)22(4)14-24/h7-18H,1-6H3/b38-36+,39-37+
InChIKeyUYTLYOSAXUAOOU-NFSGFYSESA-N
XLogP10.21
TPSA83.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.54
LogP ≤ 510.21
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'}

Analyze 4-[[[2-chloro-4-[2-[3-chloro-4-[(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]propan-2-yl]phenyl]diazenyl]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[[2-chloro-4-[2-[3-chloro-4-[(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]propan-2-yl]phenyl]diazenyl]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one?
The IUPAC name of 4-[[[2-chloro-4-[2-[3-chloro-4-[(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]propan-2-yl]phenyl]diazenyl]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one (CID 20683546) is 4-[[[2-chloro-4-[2-[3-chloro-4-[(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]propan-2-yl]phenyl]diazenyl]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-[[[2-chloro-4-[2-[3-chloro-4-[(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]propan-2-yl]phenyl]diazenyl]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-[[[2-chloro-4-[2-[3-chloro-4-[(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]propan-2-yl]phenyl]diazenyl]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one is CC1=CC(=C/N=N/c2ccc(C(C)(C)c3ccc(/N=N/C=C4C=C(C)C(=O)C(C)=C4)c(Cl)c3)cc2Cl)C=C(C)C1=O.
What is the InChIKey of 4-[[[2-chloro-4-[2-[3-chloro-4-[(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]propan-2-yl]phenyl]diazenyl]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one?
The InChIKey is UYTLYOSAXUAOOU-NFSGFYSESA-N. The full InChI is InChI=1S/C33H30Cl2N4O2/c1-19-11-23(12-20(2)31(19)40)17-36-38-29-9-7-25(15-27(29)34)33(5,6)26-8-10-30(28(35)16-26)39-37-18-24-13-21(3)32(41)22(4)14-24/h7-18H,1-6H3/b38-36+,39-37+.
What are the key properties of 4-[[[2-chloro-4-[2-[3-chloro-4-[(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]propan-2-yl]phenyl]diazenyl]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one?
4-[[[2-chloro-4-[2-[3-chloro-4-[(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]propan-2-yl]phenyl]diazenyl]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one has a molecular weight of 585.54 g/mol, XLogP of 10.21, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-chloro-4-[2-[3-chloro-4-[(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]propan-2-yl]phenyl]diazenyl]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 20683546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).