2,6-ditert-butyl-4-[(naphthalen-2-ylmethylideneamino)methylidene]cyclohexa-2,5-dien-1-one

C26H29NO — CID 58611361

IUPAC2,6-ditert-butyl-4-[(naphthalen-2-ylmethylideneamino)methylidene]cyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(=C/N=C/c2ccc3ccccc3c2)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C26H29NO/c1-25(2,3)22-14-19(15-23(24(22)28)26(4,5)6)17-27-16-18-11-12-20-9-7-8-10-21(20)13-18/h7-17H,1-6H3/b27-16+
InChIKeyQLTQPYXYTUUEPD-JVWAILMASA-N
MW371.52 g/mol
LogP6.67
Rot. Bonds2

About 2,6-ditert-butyl-4-[(naphthalen-2-ylmethylideneamino)methylidene]cyclohexa-2,5-dien-1-one

2,6-ditert-butyl-4-[(naphthalen-2-ylmethylideneamino)methylidene]cyclohexa-2,5-dien-1-one (PubChem CID 58611361) has the molecular formula C26H29NO and a molecular weight of 371.52 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[(naphthalen-2-ylmethylideneamino)methylidene]cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[(naphthalen-2-ylmethylideneamino)methylidene]cyclohexa-2,5-dien-1-one
PubChem CID58611361
Molecular FormulaC26H29NO
Molecular Weight371.52 g/mol
Exact Mass371.22
IUPAC Name2,6-ditert-butyl-4-[(naphthalen-2-ylmethylideneamino)methylidene]cyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(=C/N=C/c2ccc3ccccc3c2)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C26H29NO/c1-25(2,3)22-14-19(15-23(24(22)28)26(4,5)6)17-27-16-18-11-12-20-9-7-8-10-21(20)13-18/h7-17H,1-6H3/b27-16+
InChIKeyQLTQPYXYTUUEPD-JVWAILMASA-N
XLogP6.67
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.52
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[[(4-bromophenyl)methylideneamino]methylidene]-2-tert-butyl-6-methylcyclohexa-2,5-dien-1-one
CID 59906357
1-naphthalen-2-yl-N-prop-1-enylmethanimine
CID 71411928
tert-butyl (NE)-N-(naphthalen-2-ylmethylidene)carbamate
CID 11858848
2,6-ditert-butyl-4-[[[3-[3-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]sulfonylphenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one
CID 58704961
2-[(E)-2-(4-tert-butylphenyl)ethenyl]naphthalene
CID 14597022
2-hydroxy-2-methyl-N-[(E)-naphthalen-2-ylmethylideneamino]propanamide
CID 25237720
2,6-ditert-butyl-4-[[[2,6-dibromo-4-[3,5-dibromo-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one
CID 58013458
(E)-N-ethoxy-1-naphthalen-2-ylmethanimine
CID 89064505
4-(naphthalen-2-ylmethylideneamino)benzoic acid
CID 71359398
methyl N-(naphthalen-2-ylmethylideneamino)carbamate
CID 909426
N-methylmethanamine;naphthalene-2-carbaldehyde
CID 174771308
N-(naphthalen-2-ylmethylidene)benzamide
CID 101463832

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[(naphthalen-2-ylmethylideneamino)methylidene]cyclohexa-2,5-dien-1-one?
The IUPAC name of 2,6-ditert-butyl-4-[(naphthalen-2-ylmethylideneamino)methylidene]cyclohexa-2,5-dien-1-one (CID 58611361) is 2,6-ditert-butyl-4-[(naphthalen-2-ylmethylideneamino)methylidene]cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,6-ditert-butyl-4-[(naphthalen-2-ylmethylideneamino)methylidene]cyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,6-ditert-butyl-4-[(naphthalen-2-ylmethylideneamino)methylidene]cyclohexa-2,5-dien-1-one is CC(C)(C)C1=CC(=C/N=C/c2ccc3ccccc3c2)C=C(C(C)(C)C)C1=O.
What is the InChIKey of 2,6-ditert-butyl-4-[(naphthalen-2-ylmethylideneamino)methylidene]cyclohexa-2,5-dien-1-one?
The InChIKey is QLTQPYXYTUUEPD-JVWAILMASA-N. The full InChI is InChI=1S/C26H29NO/c1-25(2,3)22-14-19(15-23(24(22)28)26(4,5)6)17-27-16-18-11-12-20-9-7-8-10-21(20)13-18/h7-17H,1-6H3/b27-16+.
What are the key properties of 2,6-ditert-butyl-4-[(naphthalen-2-ylmethylideneamino)methylidene]cyclohexa-2,5-dien-1-one?
2,6-ditert-butyl-4-[(naphthalen-2-ylmethylideneamino)methylidene]cyclohexa-2,5-dien-1-one has a molecular weight of 371.52 g/mol, XLogP of 6.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[(naphthalen-2-ylmethylideneamino)methylidene]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 58611361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).