2,6-ditert-butyl-4-[[[4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2-fluorophenyl]-3-fluorophenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one

C42H48F2N4O2 — CID 58013450

IUPAC2,6-ditert-butyl-4-[[[4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2-fluorophenyl]-3-fluorophenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(=C/N=N/c2ccc(-c3ccc(/N=N/C=C4C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C4)cc3F)c(F)c2)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C42H48F2N4O2/c1-39(2,3)31-17-25(18-32(37(31)49)40(4,5)6)23-45-47-27-13-15-29(35(43)21-27)30-16-14-28(22-36(30)44)48-46-24-26-19-33(41(7,8)9)38(50)34(20-26)42(10,11)12/h13-24H,1-12H3/b47-45+,48-46+
InChIKeyOGAHDLVEMBOJEU-MLGMXDONSA-N
MW678.87 g/mol
LogP12.62
Rot. Bonds5

About 2,6-ditert-butyl-4-[[[4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2-fluorophenyl]-3-fluorophenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one

2,6-ditert-butyl-4-[[[4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2-fluorophenyl]-3-fluorophenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one (PubChem CID 58013450) has the molecular formula C42H48F2N4O2 and a molecular weight of 678.87 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[[[4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2-fluorophenyl]-3-fluorophenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[[[4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2-fluorophenyl]-3-fluorophenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one
PubChem CID58013450
Molecular FormulaC42H48F2N4O2
Molecular Weight678.87 g/mol
Exact Mass678.37
IUPAC Name2,6-ditert-butyl-4-[[[4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2-fluorophenyl]-3-fluorophenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(=C/N=N/c2ccc(-c3ccc(/N=N/C=C4C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C4)cc3F)c(F)c2)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C42H48F2N4O2/c1-39(2,3)31-17-25(18-32(37(31)49)40(4,5)6)23-45-47-27-13-15-29(35(43)21-27)30-16-14-28(22-36(30)44)48-46-24-26-19-33(41(7,8)9)38(50)34(20-26)42(10,11)12/h13-24H,1-12H3/b47-45+,48-46+
InChIKeyOGAHDLVEMBOJEU-MLGMXDONSA-N
XLogP12.62
TPSA83.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.87
LogP ≤ 512.62
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 2,6-ditert-butyl-4-[[[4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2-fluorophenyl]-3-fluorophenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one?
The IUPAC name of 2,6-ditert-butyl-4-[[[4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2-fluorophenyl]-3-fluorophenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one (CID 58013450) is 2,6-ditert-butyl-4-[[[4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2-fluorophenyl]-3-fluorophenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,6-ditert-butyl-4-[[[4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2-fluorophenyl]-3-fluorophenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,6-ditert-butyl-4-[[[4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2-fluorophenyl]-3-fluorophenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one is CC(C)(C)C1=CC(=C/N=N/c2ccc(-c3ccc(/N=N/C=C4C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C4)cc3F)c(F)c2)C=C(C(C)(C)C)C1=O.
What is the InChIKey of 2,6-ditert-butyl-4-[[[4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2-fluorophenyl]-3-fluorophenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one?
The InChIKey is OGAHDLVEMBOJEU-MLGMXDONSA-N. The full InChI is InChI=1S/C42H48F2N4O2/c1-39(2,3)31-17-25(18-32(37(31)49)40(4,5)6)23-45-47-27-13-15-29(35(43)21-27)30-16-14-28(22-36(30)44)48-46-24-26-19-33(41(7,8)9)38(50)34(20-26)42(10,11)12/h13-24H,1-12H3/b47-45+,48-46+.
What are the key properties of 2,6-ditert-butyl-4-[[[4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2-fluorophenyl]-3-fluorophenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one?
2,6-ditert-butyl-4-[[[4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2-fluorophenyl]-3-fluorophenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one has a molecular weight of 678.87 g/mol, XLogP of 12.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[[[4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2-fluorophenyl]-3-fluorophenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 58013450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).