4-[[[4-[1-[4-[(3,5-diethyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]-1-phenylethyl]phenyl]diazenyl]methylidene]-2,6-diethylcyclohexa-2,5-dien-1-one

C42H42N4O2 — CID 20683549

IUPAC4-[[[4-[1-[4-[(3,5-diethyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]-1-phenylethyl]phenyl]diazenyl]methylidene]-2,6-diethylcyclohexa-2,5-dien-1-one
SMILESCCC1=CC(=C/N=N/c2ccc(C(C)(c3ccccc3)c3ccc(/N=N/C=C4C=C(CC)C(=O)C(CC)=C4)cc3)cc2)C=C(CC)C1=O
InChIInChI=1S/C42H42N4O2/c1-6-31-23-29(24-32(7-2)40(31)47)27-43-45-38-19-15-36(16-20-38)42(5,35-13-11-10-12-14-35)37-17-21-39(22-18-37)46-44-28-30-25-33(8-3)41(48)34(9-4)26-30/h10-28H,6-9H2,1-5H3/b45-43+,46-44+
InChIKeyMEEANBPMSLUYEN-MWOVFPFUSA-N
MW634.82 g/mol
LogP11.49
Rot. Bonds11

About 4-[[[4-[1-[4-[(3,5-diethyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]-1-phenylethyl]phenyl]diazenyl]methylidene]-2,6-diethylcyclohexa-2,5-dien-1-one

4-[[[4-[1-[4-[(3,5-diethyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]-1-phenylethyl]phenyl]diazenyl]methylidene]-2,6-diethylcyclohexa-2,5-dien-1-one (PubChem CID 20683549) has the molecular formula C42H42N4O2 and a molecular weight of 634.82 g/mol. Its IUPAC name is 4-[[[4-[1-[4-[(3,5-diethyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]-1-phenylethyl]phenyl]diazenyl]methylidene]-2,6-diethylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-[[[4-[1-[4-[(3,5-diethyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]-1-phenylethyl]phenyl]diazenyl]methylidene]-2,6-diethylcyclohexa-2,5-dien-1-one
PubChem CID20683549
Molecular FormulaC42H42N4O2
Molecular Weight634.82 g/mol
Exact Mass634.33
IUPAC Name4-[[[4-[1-[4-[(3,5-diethyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]-1-phenylethyl]phenyl]diazenyl]methylidene]-2,6-diethylcyclohexa-2,5-dien-1-one
SMILESCCC1=CC(=C/N=N/c2ccc(C(C)(c3ccccc3)c3ccc(/N=N/C=C4C=C(CC)C(=O)C(CC)=C4)cc3)cc2)C=C(CC)C1=O
InChIInChI=1S/C42H42N4O2/c1-6-31-23-29(24-32(7-2)40(31)47)27-43-45-38-19-15-36(16-20-38)42(5,35-13-11-10-12-14-35)37-17-21-39(22-18-37)46-44-28-30-25-33(8-3)41(48)34(9-4)26-30/h10-28H,6-9H2,1-5H3/b45-43+,46-44+
InChIKeyMEEANBPMSLUYEN-MWOVFPFUSA-N
XLogP11.49
TPSA83.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.82
LogP ≤ 511.49
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'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[[4-[1-[4-[(3,5-diethyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]-1-phenylethyl]phenyl]diazenyl]methylidene]-2,6-diethylcyclohexa-2,5-dien-1-one?
The IUPAC name of 4-[[[4-[1-[4-[(3,5-diethyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]-1-phenylethyl]phenyl]diazenyl]methylidene]-2,6-diethylcyclohexa-2,5-dien-1-one (CID 20683549) is 4-[[[4-[1-[4-[(3,5-diethyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]-1-phenylethyl]phenyl]diazenyl]methylidene]-2,6-diethylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-[[[4-[1-[4-[(3,5-diethyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]-1-phenylethyl]phenyl]diazenyl]methylidene]-2,6-diethylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-[[[4-[1-[4-[(3,5-diethyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]-1-phenylethyl]phenyl]diazenyl]methylidene]-2,6-diethylcyclohexa-2,5-dien-1-one is CCC1=CC(=C/N=N/c2ccc(C(C)(c3ccccc3)c3ccc(/N=N/C=C4C=C(CC)C(=O)C(CC)=C4)cc3)cc2)C=C(CC)C1=O.
What is the InChIKey of 4-[[[4-[1-[4-[(3,5-diethyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]-1-phenylethyl]phenyl]diazenyl]methylidene]-2,6-diethylcyclohexa-2,5-dien-1-one?
The InChIKey is MEEANBPMSLUYEN-MWOVFPFUSA-N. The full InChI is InChI=1S/C42H42N4O2/c1-6-31-23-29(24-32(7-2)40(31)47)27-43-45-38-19-15-36(16-20-38)42(5,35-13-11-10-12-14-35)37-17-21-39(22-18-37)46-44-28-30-25-33(8-3)41(48)34(9-4)26-30/h10-28H,6-9H2,1-5H3/b45-43+,46-44+.
What are the key properties of 4-[[[4-[1-[4-[(3,5-diethyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]-1-phenylethyl]phenyl]diazenyl]methylidene]-2,6-diethylcyclohexa-2,5-dien-1-one?
4-[[[4-[1-[4-[(3,5-diethyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]-1-phenylethyl]phenyl]diazenyl]methylidene]-2,6-diethylcyclohexa-2,5-dien-1-one has a molecular weight of 634.82 g/mol, XLogP of 11.49, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-[1-[4-[(3,5-diethyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]-1-phenylethyl]phenyl]diazenyl]methylidene]-2,6-diethylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 20683549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).