2,3-ditert-butyl-10H-anthracen-9-one

C22H26O — CID 58769690

IUPAC2,3-ditert-butyl-10H-anthracen-9-one
SMILESCC(C)(C)c1cc2c(cc1C(C)(C)C)C(=O)c1ccccc1C2
InChIInChI=1S/C22H26O/c1-21(2,3)18-12-15-11-14-9-7-8-10-16(14)20(23)17(15)13-19(18)22(4,5)6/h7-10,12-13H,11H2,1-6H3
InChIKeyDMXZYVSYGPIQRI-UHFFFAOYSA-N
MW306.45 g/mol
LogP5.42
Rot. Bonds

About 2,3-ditert-butyl-10H-anthracen-9-one

2,3-ditert-butyl-10H-anthracen-9-one (PubChem CID 58769690) has the molecular formula C22H26O and a molecular weight of 306.45 g/mol. Its IUPAC name is 2,3-ditert-butyl-10H-anthracen-9-one.

Molecular Properties

Compound Name2,3-ditert-butyl-10H-anthracen-9-one
PubChem CID58769690
Molecular FormulaC22H26O
Molecular Weight306.45 g/mol
Exact Mass306.20
IUPAC Name2,3-ditert-butyl-10H-anthracen-9-one
SMILESCC(C)(C)c1cc2c(cc1C(C)(C)C)C(=O)c1ccccc1C2
InChIInChI=1S/C22H26O/c1-21(2,3)18-12-15-11-14-9-7-8-10-16(14)20(23)17(15)13-19(18)22(4,5)6/h7-10,12-13H,11H2,1-6H3
InChIKeyDMXZYVSYGPIQRI-UHFFFAOYSA-N
XLogP5.42
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.45
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,3-ditert-butyl-10H-anthracen-9-one?
The IUPAC name of 2,3-ditert-butyl-10H-anthracen-9-one (CID 58769690) is 2,3-ditert-butyl-10H-anthracen-9-one.
What is the SMILES notation for 2,3-ditert-butyl-10H-anthracen-9-one?
The canonical SMILES for 2,3-ditert-butyl-10H-anthracen-9-one is CC(C)(C)c1cc2c(cc1C(C)(C)C)C(=O)c1ccccc1C2.
What is the InChIKey of 2,3-ditert-butyl-10H-anthracen-9-one?
The InChIKey is DMXZYVSYGPIQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O/c1-21(2,3)18-12-15-11-14-9-7-8-10-16(14)20(23)17(15)13-19(18)22(4,5)6/h7-10,12-13H,11H2,1-6H3.
What are the key properties of 2,3-ditert-butyl-10H-anthracen-9-one?
2,3-ditert-butyl-10H-anthracen-9-one has a molecular weight of 306.45 g/mol, XLogP of 5.42, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-ditert-butyl-10H-anthracen-9-one is sourced from PubChem (CID 58769690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).