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

C30H42N2O2 — CID 635041

IUPAC2,6-ditert-butyl-4-[[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]methylidene]cyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(=C/N=N/C=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C30H42N2O2/c1-27(2,3)21-13-19(14-22(25(21)33)28(4,5)6)17-31-32-18-20-15-23(29(7,8)9)26(34)24(16-20)30(10,11)12/h13-18H,1-12H3/b32-31+
InChIKeyKAKOFEFAPYKAMZ-QNEJGDQOSA-N
MW462.68 g/mol
LogP8.26
Rot. Bonds2

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

2,6-ditert-butyl-4-[[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]methylidene]cyclohexa-2,5-dien-1-one (PubChem CID 635041) has the molecular formula C30H42N2O2 and a molecular weight of 462.68 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]methylidene]cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]methylidene]cyclohexa-2,5-dien-1-one
PubChem CID635041
Molecular FormulaC30H42N2O2
Molecular Weight462.68 g/mol
Exact Mass462.32
IUPAC Name2,6-ditert-butyl-4-[[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]methylidene]cyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(=C/N=N/C=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C30H42N2O2/c1-27(2,3)21-13-19(14-22(25(21)33)28(4,5)6)17-31-32-18-20-15-23(29(7,8)9)26(34)24(16-20)30(10,11)12/h13-18H,1-12H3/b32-31+
InChIKeyKAKOFEFAPYKAMZ-QNEJGDQOSA-N
XLogP8.26
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.68
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]methylidene]cyclohexa-2,5-dien-1-one?
The IUPAC name of 2,6-ditert-butyl-4-[[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]methylidene]cyclohexa-2,5-dien-1-one (CID 635041) is 2,6-ditert-butyl-4-[[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]methylidene]cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,6-ditert-butyl-4-[[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]methylidene]cyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,6-ditert-butyl-4-[[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]methylidene]cyclohexa-2,5-dien-1-one is CC(C)(C)C1=CC(=C/N=N/C=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)C=C(C(C)(C)C)C1=O.
What is the InChIKey of 2,6-ditert-butyl-4-[[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]methylidene]cyclohexa-2,5-dien-1-one?
The InChIKey is KAKOFEFAPYKAMZ-QNEJGDQOSA-N. The full InChI is InChI=1S/C30H42N2O2/c1-27(2,3)21-13-19(14-22(25(21)33)28(4,5)6)17-31-32-18-20-15-23(29(7,8)9)26(34)24(16-20)30(10,11)12/h13-18H,1-12H3/b32-31+.
What are the key properties of 2,6-ditert-butyl-4-[[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]methylidene]cyclohexa-2,5-dien-1-one?
2,6-ditert-butyl-4-[[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]methylidene]cyclohexa-2,5-dien-1-one has a molecular weight of 462.68 g/mol, XLogP of 8.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]methylidene]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 635041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).