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

C43H48Cl4N4O2 — CID 58013345

IUPAC2,6-ditert-butyl-4-[[[2,5-dichloro-4-[2,5-dichloro-4-[1-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)ethyldiazenyl]phenyl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one
SMILESCC(/N=N/c1cc(Cl)c(-c2cc(Cl)c(/N=N/C=C3C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C3)cc2Cl)cc1Cl)=C1C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1
InChIInChI=1S/C43H48Cl4N4O2/c1-23(25-16-30(42(8,9)10)39(53)31(17-25)43(11,12)13)49-51-37-21-33(45)27(19-35(37)47)26-18-34(46)36(20-32(26)44)50-48-22-24-14-28(40(2,3)4)38(52)29(15-24)41(5,6)7/h14-22H,1-13H3/b50-48+,51-49+
InChIKeyYNXZJKDUGIRRNE-BSLTZQBWSA-N
MW794.70 g/mol
LogP15.35
Rot. Bonds5

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

2,6-ditert-butyl-4-[[[2,5-dichloro-4-[2,5-dichloro-4-[1-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)ethyldiazenyl]phenyl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one (PubChem CID 58013345) has the molecular formula C43H48Cl4N4O2 and a molecular weight of 794.70 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[[[2,5-dichloro-4-[2,5-dichloro-4-[1-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)ethyldiazenyl]phenyl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[[[2,5-dichloro-4-[2,5-dichloro-4-[1-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)ethyldiazenyl]phenyl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one
PubChem CID58013345
Molecular FormulaC43H48Cl4N4O2
Molecular Weight794.70 g/mol
Exact Mass792.25
IUPAC Name2,6-ditert-butyl-4-[[[2,5-dichloro-4-[2,5-dichloro-4-[1-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)ethyldiazenyl]phenyl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one
SMILESCC(/N=N/c1cc(Cl)c(-c2cc(Cl)c(/N=N/C=C3C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C3)cc2Cl)cc1Cl)=C1C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1
InChIInChI=1S/C43H48Cl4N4O2/c1-23(25-16-30(42(8,9)10)39(53)31(17-25)43(11,12)13)49-51-37-21-33(45)27(19-35(37)47)26-18-34(46)36(20-32(26)44)50-48-22-24-14-28(40(2,3)4)38(52)29(15-24)41(5,6)7/h14-22H,1-13H3/b50-48+,51-49+
InChIKeyYNXZJKDUGIRRNE-BSLTZQBWSA-N
XLogP15.35
TPSA83.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.70
LogP ≤ 515.35
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 2,6-ditert-butyl-4-[[[2,5-dichloro-4-[2,5-dichloro-4-[1-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)ethyldiazenyl]phenyl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[[[2,5-dichloro-4-[2,5-dichloro-4-[1-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)ethyldiazenyl]phenyl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one?
The IUPAC name of 2,6-ditert-butyl-4-[[[2,5-dichloro-4-[2,5-dichloro-4-[1-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)ethyldiazenyl]phenyl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one (CID 58013345) is 2,6-ditert-butyl-4-[[[2,5-dichloro-4-[2,5-dichloro-4-[1-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)ethyldiazenyl]phenyl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,6-ditert-butyl-4-[[[2,5-dichloro-4-[2,5-dichloro-4-[1-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)ethyldiazenyl]phenyl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,6-ditert-butyl-4-[[[2,5-dichloro-4-[2,5-dichloro-4-[1-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)ethyldiazenyl]phenyl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one is CC(/N=N/c1cc(Cl)c(-c2cc(Cl)c(/N=N/C=C3C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C3)cc2Cl)cc1Cl)=C1C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1.
What is the InChIKey of 2,6-ditert-butyl-4-[[[2,5-dichloro-4-[2,5-dichloro-4-[1-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)ethyldiazenyl]phenyl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one?
The InChIKey is YNXZJKDUGIRRNE-BSLTZQBWSA-N. The full InChI is InChI=1S/C43H48Cl4N4O2/c1-23(25-16-30(42(8,9)10)39(53)31(17-25)43(11,12)13)49-51-37-21-33(45)27(19-35(37)47)26-18-34(46)36(20-32(26)44)50-48-22-24-14-28(40(2,3)4)38(52)29(15-24)41(5,6)7/h14-22H,1-13H3/b50-48+,51-49+.
What are the key properties of 2,6-ditert-butyl-4-[[[2,5-dichloro-4-[2,5-dichloro-4-[1-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)ethyldiazenyl]phenyl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one?
2,6-ditert-butyl-4-[[[2,5-dichloro-4-[2,5-dichloro-4-[1-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)ethyldiazenyl]phenyl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one has a molecular weight of 794.70 g/mol, XLogP of 15.35, 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-[[[2,5-dichloro-4-[2,5-dichloro-4-[1-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)ethyldiazenyl]phenyl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 58013345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).