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

C42H45Cl5N4O2 — CID 58013353

IUPAC2,6-ditert-butyl-4-[[[3-chloro-4-[2,3,5,6-tetrachloro-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(=C/N=N/c2ccc(-c3c(Cl)c(Cl)c(/N=N/C=C4C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C4)c(Cl)c3Cl)c(Cl)c2)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C42H45Cl5N4O2/c1-39(2,3)26-15-22(16-27(37(26)52)40(4,5)6)20-48-50-24-13-14-25(30(43)19-24)31-32(44)34(46)36(35(47)33(31)45)51-49-21-23-17-28(41(7,8)9)38(53)29(18-23)42(10,11)12/h13-21H,1-12H3/b50-48+,51-49+
InChIKeyPKRMNOBZDGXUKL-BSLTZQBWSA-N
MW815.11 g/mol
LogP15.61
Rot. Bonds5

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

2,6-ditert-butyl-4-[[[3-chloro-4-[2,3,5,6-tetrachloro-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one (PubChem CID 58013353) has the molecular formula C42H45Cl5N4O2 and a molecular weight of 815.11 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[[[3-chloro-4-[2,3,5,6-tetrachloro-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[[[3-chloro-4-[2,3,5,6-tetrachloro-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one
PubChem CID58013353
Molecular FormulaC42H45Cl5N4O2
Molecular Weight815.11 g/mol
Exact Mass812.20
IUPAC Name2,6-ditert-butyl-4-[[[3-chloro-4-[2,3,5,6-tetrachloro-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(=C/N=N/c2ccc(-c3c(Cl)c(Cl)c(/N=N/C=C4C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C4)c(Cl)c3Cl)c(Cl)c2)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C42H45Cl5N4O2/c1-39(2,3)26-15-22(16-27(37(26)52)40(4,5)6)20-48-50-24-13-14-25(30(43)19-24)31-32(44)34(46)36(35(47)33(31)45)51-49-21-23-17-28(41(7,8)9)38(53)29(18-23)42(10,11)12/h13-21H,1-12H3/b50-48+,51-49+
InChIKeyPKRMNOBZDGXUKL-BSLTZQBWSA-N
XLogP15.61
TPSA83.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.11
LogP ≤ 515.61
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': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 2,6-ditert-butyl-4-[[[3-chloro-4-[2,3,5,6-tetrachloro-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]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-[[[3-chloro-4-[2,3,5,6-tetrachloro-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one?
The IUPAC name of 2,6-ditert-butyl-4-[[[3-chloro-4-[2,3,5,6-tetrachloro-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one (CID 58013353) is 2,6-ditert-butyl-4-[[[3-chloro-4-[2,3,5,6-tetrachloro-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,6-ditert-butyl-4-[[[3-chloro-4-[2,3,5,6-tetrachloro-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,6-ditert-butyl-4-[[[3-chloro-4-[2,3,5,6-tetrachloro-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one is CC(C)(C)C1=CC(=C/N=N/c2ccc(-c3c(Cl)c(Cl)c(/N=N/C=C4C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C4)c(Cl)c3Cl)c(Cl)c2)C=C(C(C)(C)C)C1=O.
What is the InChIKey of 2,6-ditert-butyl-4-[[[3-chloro-4-[2,3,5,6-tetrachloro-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one?
The InChIKey is PKRMNOBZDGXUKL-BSLTZQBWSA-N. The full InChI is InChI=1S/C42H45Cl5N4O2/c1-39(2,3)26-15-22(16-27(37(26)52)40(4,5)6)20-48-50-24-13-14-25(30(43)19-24)31-32(44)34(46)36(35(47)33(31)45)51-49-21-23-17-28(41(7,8)9)38(53)29(18-23)42(10,11)12/h13-21H,1-12H3/b50-48+,51-49+.
What are the key properties of 2,6-ditert-butyl-4-[[[3-chloro-4-[2,3,5,6-tetrachloro-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one?
2,6-ditert-butyl-4-[[[3-chloro-4-[2,3,5,6-tetrachloro-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one has a molecular weight of 815.11 g/mol, XLogP of 15.61, 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-[[[3-chloro-4-[2,3,5,6-tetrachloro-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 58013353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).