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

C42H49ClN4O2 — CID 58013430

IUPAC2,6-ditert-butyl-4-[[[4-[2-chloro-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(-c3ccc(/N=N/C=C4C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C4)cc3Cl)cc2)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C42H49ClN4O2/c1-39(2,3)32-19-26(20-33(37(32)48)40(4,5)6)24-44-46-29-15-13-28(14-16-29)31-18-17-30(23-36(31)43)47-45-25-27-21-34(41(7,8)9)38(49)35(22-27)42(10,11)12/h13-25H,1-12H3/b46-44+,47-45+
InChIKeyGQZTYMHYDJZWKS-NFAUJPPVSA-N
MW677.33 g/mol
LogP13.00
Rot. Bonds5

About 2,6-ditert-butyl-4-[[[4-[2-chloro-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-[[[4-[2-chloro-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 58013430) has the molecular formula C42H49ClN4O2 and a molecular weight of 677.33 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[[[4-[2-chloro-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-[[[4-[2-chloro-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one
PubChem CID58013430
Molecular FormulaC42H49ClN4O2
Molecular Weight677.33 g/mol
Exact Mass676.35
IUPAC Name2,6-ditert-butyl-4-[[[4-[2-chloro-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(-c3ccc(/N=N/C=C4C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C4)cc3Cl)cc2)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C42H49ClN4O2/c1-39(2,3)32-19-26(20-33(37(32)48)40(4,5)6)24-44-46-29-15-13-28(14-16-29)31-18-17-30(23-36(31)43)47-45-25-27-21-34(41(7,8)9)38(49)35(22-27)42(10,11)12/h13-25H,1-12H3/b46-44+,47-45+
InChIKeyGQZTYMHYDJZWKS-NFAUJPPVSA-N
XLogP13.00
TPSA83.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.33
LogP ≤ 513.00
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-[[[4-[2-chloro-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-[[[4-[2-chloro-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-[[[4-[2-chloro-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one (CID 58013430) is 2,6-ditert-butyl-4-[[[4-[2-chloro-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-[[[4-[2-chloro-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-[[[4-[2-chloro-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(-c3ccc(/N=N/C=C4C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C4)cc3Cl)cc2)C=C(C(C)(C)C)C1=O.
What is the InChIKey of 2,6-ditert-butyl-4-[[[4-[2-chloro-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 GQZTYMHYDJZWKS-NFAUJPPVSA-N. The full InChI is InChI=1S/C42H49ClN4O2/c1-39(2,3)32-19-26(20-33(37(32)48)40(4,5)6)24-44-46-29-15-13-28(14-16-29)31-18-17-30(23-36(31)43)47-45-25-27-21-34(41(7,8)9)38(49)35(22-27)42(10,11)12/h13-25H,1-12H3/b46-44+,47-45+.
What are the key properties of 2,6-ditert-butyl-4-[[[4-[2-chloro-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-[[[4-[2-chloro-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 677.33 g/mol, XLogP of 13.00, 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-[2-chloro-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 58013430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).