1,4,5,8-tetratert-butylnaphthalene-2,3-dione

C52H76O4 — CID 162075869

IUPAC1,4,5,8-tetratert-butylnaphthalene-2,3-dione
SMILESCC(C)(C)C1=c2c(C(C)(C)C)ccc(C(C)(C)C)c2=C(C(C)(C)C)C(=O)C1=O.CC(C)(C)C1=c2c(C(C)(C)C)ccc(C(C)(C)C)c2=C(C(C)(C)C)C(=O)C1=O
InChIInChI=1S/2C26H38O2/c2*1-23(2,3)15-13-14-16(24(4,5)6)18-17(15)19(25(7,8)9)21(27)22(28)20(18)26(10,11)12/h2*13-14H,1-12H3
InChIKeyZBRSHWTXHXXPDG-UHFFFAOYSA-N
MW765.18 g/mol
LogP9.65
Rot. Bonds

About 1,4,5,8-tetratert-butylnaphthalene-2,3-dione

1,4,5,8-tetratert-butylnaphthalene-2,3-dione (PubChem CID 162075869) has the molecular formula C52H76O4 and a molecular weight of 765.18 g/mol. Its IUPAC name is 1,4,5,8-tetratert-butylnaphthalene-2,3-dione.

Molecular Properties

Compound Name1,4,5,8-tetratert-butylnaphthalene-2,3-dione
PubChem CID162075869
Molecular FormulaC52H76O4
Molecular Weight765.18 g/mol
Exact Mass764.57
IUPAC Name1,4,5,8-tetratert-butylnaphthalene-2,3-dione
SMILESCC(C)(C)C1=c2c(C(C)(C)C)ccc(C(C)(C)C)c2=C(C(C)(C)C)C(=O)C1=O.CC(C)(C)C1=c2c(C(C)(C)C)ccc(C(C)(C)C)c2=C(C(C)(C)C)C(=O)C1=O
InChIInChI=1S/2C26H38O2/c2*1-23(2,3)15-13-14-16(24(4,5)6)18-17(15)19(25(7,8)9)21(27)22(28)20(18)26(10,11)12/h2*13-14H,1-12H3
InChIKeyZBRSHWTXHXXPDG-UHFFFAOYSA-N
XLogP9.65
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.18
LogP ≤ 59.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

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5-[(E)-2-(4-tert-butyl-3-hydroxyphenyl)ethenyl]benzene-1,3-diol
CID 162699386
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CID 22321426
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CID 21136547

Frequently Asked Questions

What is the IUPAC name of 1,4,5,8-tetratert-butylnaphthalene-2,3-dione?
The IUPAC name of 1,4,5,8-tetratert-butylnaphthalene-2,3-dione (CID 162075869) is 1,4,5,8-tetratert-butylnaphthalene-2,3-dione.
What is the SMILES notation for 1,4,5,8-tetratert-butylnaphthalene-2,3-dione?
The canonical SMILES for 1,4,5,8-tetratert-butylnaphthalene-2,3-dione is CC(C)(C)C1=c2c(C(C)(C)C)ccc(C(C)(C)C)c2=C(C(C)(C)C)C(=O)C1=O.CC(C)(C)C1=c2c(C(C)(C)C)ccc(C(C)(C)C)c2=C(C(C)(C)C)C(=O)C1=O.
What is the InChIKey of 1,4,5,8-tetratert-butylnaphthalene-2,3-dione?
The InChIKey is ZBRSHWTXHXXPDG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H38O2/c2*1-23(2,3)15-13-14-16(24(4,5)6)18-17(15)19(25(7,8)9)21(27)22(28)20(18)26(10,11)12/h2*13-14H,1-12H3.
What are the key properties of 1,4,5,8-tetratert-butylnaphthalene-2,3-dione?
1,4,5,8-tetratert-butylnaphthalene-2,3-dione has a molecular weight of 765.18 g/mol, XLogP of 9.65, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,5,8-tetratert-butylnaphthalene-2,3-dione is sourced from PubChem (CID 162075869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).