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

C47H51Cl2N5O2 — CID 58793428

IUPAC2,6-ditert-butyl-4-[[(4-chlorophenyl)diazenyl]-[6-[[(4-chlorophenyl)diazenyl]-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-pyridinyl]methylidene]cyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(=C(/N=N/c2ccc(Cl)cc2)c2cccc(C(/N=N/c3ccc(Cl)cc3)=C3C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C3)n2)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C47H51Cl2N5O2/c1-44(2,3)34-24-28(25-35(42(34)55)45(4,5)6)40(53-51-32-20-16-30(48)17-21-32)38-14-13-15-39(50-38)41(54-52-33-22-18-31(49)19-23-33)29-26-36(46(7,8)9)43(56)37(27-29)47(10,11)12/h13-27H,1-12H3/b53-51+,54-52+
InChIKeyQQEXAKHMLAEEBF-NQOGYPPHSA-N
MW788.86 g/mol
LogP14.43
Rot. Bonds6

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

2,6-ditert-butyl-4-[[(4-chlorophenyl)diazenyl]-[6-[[(4-chlorophenyl)diazenyl]-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-pyridinyl]methylidene]cyclohexa-2,5-dien-1-one (PubChem CID 58793428) has the molecular formula C47H51Cl2N5O2 and a molecular weight of 788.86 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[[(4-chlorophenyl)diazenyl]-[6-[[(4-chlorophenyl)diazenyl]-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-pyridinyl]methylidene]cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[[(4-chlorophenyl)diazenyl]-[6-[[(4-chlorophenyl)diazenyl]-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-pyridinyl]methylidene]cyclohexa-2,5-dien-1-one
PubChem CID58793428
Molecular FormulaC47H51Cl2N5O2
Molecular Weight788.86 g/mol
Exact Mass787.34
IUPAC Name2,6-ditert-butyl-4-[[(4-chlorophenyl)diazenyl]-[6-[[(4-chlorophenyl)diazenyl]-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-pyridinyl]methylidene]cyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(=C(/N=N/c2ccc(Cl)cc2)c2cccc(C(/N=N/c3ccc(Cl)cc3)=C3C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C3)n2)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C47H51Cl2N5O2/c1-44(2,3)34-24-28(25-35(42(34)55)45(4,5)6)40(53-51-32-20-16-30(48)17-21-32)38-14-13-15-39(50-38)41(54-52-33-22-18-31(49)19-23-33)29-26-36(46(7,8)9)43(56)37(27-29)47(10,11)12/h13-27H,1-12H3/b53-51+,54-52+
InChIKeyQQEXAKHMLAEEBF-NQOGYPPHSA-N
XLogP14.43
TPSA96.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.86
LogP ≤ 514.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-chlorophenyl)diazenyl]-[6-[[(4-chlorophenyl)diazenyl]-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-pyridinyl]methylidene]cyclohexa-2,5-dien-1-one?
The IUPAC name of 2,6-ditert-butyl-4-[[(4-chlorophenyl)diazenyl]-[6-[[(4-chlorophenyl)diazenyl]-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-pyridinyl]methylidene]cyclohexa-2,5-dien-1-one (CID 58793428) is 2,6-ditert-butyl-4-[[(4-chlorophenyl)diazenyl]-[6-[[(4-chlorophenyl)diazenyl]-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-pyridinyl]methylidene]cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,6-ditert-butyl-4-[[(4-chlorophenyl)diazenyl]-[6-[[(4-chlorophenyl)diazenyl]-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-pyridinyl]methylidene]cyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,6-ditert-butyl-4-[[(4-chlorophenyl)diazenyl]-[6-[[(4-chlorophenyl)diazenyl]-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-pyridinyl]methylidene]cyclohexa-2,5-dien-1-one is CC(C)(C)C1=CC(=C(/N=N/c2ccc(Cl)cc2)c2cccc(C(/N=N/c3ccc(Cl)cc3)=C3C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C3)n2)C=C(C(C)(C)C)C1=O.
What is the InChIKey of 2,6-ditert-butyl-4-[[(4-chlorophenyl)diazenyl]-[6-[[(4-chlorophenyl)diazenyl]-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-pyridinyl]methylidene]cyclohexa-2,5-dien-1-one?
The InChIKey is QQEXAKHMLAEEBF-NQOGYPPHSA-N. The full InChI is InChI=1S/C47H51Cl2N5O2/c1-44(2,3)34-24-28(25-35(42(34)55)45(4,5)6)40(53-51-32-20-16-30(48)17-21-32)38-14-13-15-39(50-38)41(54-52-33-22-18-31(49)19-23-33)29-26-36(46(7,8)9)43(56)37(27-29)47(10,11)12/h13-27H,1-12H3/b53-51+,54-52+.
What are the key properties of 2,6-ditert-butyl-4-[[(4-chlorophenyl)diazenyl]-[6-[[(4-chlorophenyl)diazenyl]-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-pyridinyl]methylidene]cyclohexa-2,5-dien-1-one?
2,6-ditert-butyl-4-[[(4-chlorophenyl)diazenyl]-[6-[[(4-chlorophenyl)diazenyl]-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-pyridinyl]methylidene]cyclohexa-2,5-dien-1-one has a molecular weight of 788.86 g/mol, XLogP of 14.43, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[[(4-chlorophenyl)diazenyl]-[6-[[(4-chlorophenyl)diazenyl]-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-pyridinyl]methylidene]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 58793428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).