6-(2,6-ditert-butylanilino)-1,4-dihydroxyanthracene-9,10-dione

C28H29NO4 — CID 18970686

IUPAC6-(2,6-ditert-butylanilino)-1,4-dihydroxyanthracene-9,10-dione
SMILESCC(C)(C)c1cccc(C(C)(C)C)c1Nc1ccc2c(c1)C(=O)c1c(O)ccc(O)c1C2=O
InChIInChI=1S/C28H29NO4/c1-27(2,3)18-8-7-9-19(28(4,5)6)24(18)29-15-10-11-16-17(14-15)26(33)23-21(31)13-12-20(30)22(23)25(16)32/h7-14,29-31H,1-6H3
InChIKeyXXTIMKOWNXBXEX-UHFFFAOYSA-N
MW443.54 g/mol
LogP6.21
Rot. Bonds2

About 6-(2,6-ditert-butylanilino)-1,4-dihydroxyanthracene-9,10-dione

6-(2,6-ditert-butylanilino)-1,4-dihydroxyanthracene-9,10-dione (PubChem CID 18970686) has the molecular formula C28H29NO4 and a molecular weight of 443.54 g/mol. Its IUPAC name is 6-(2,6-ditert-butylanilino)-1,4-dihydroxyanthracene-9,10-dione.

Molecular Properties

Compound Name6-(2,6-ditert-butylanilino)-1,4-dihydroxyanthracene-9,10-dione
PubChem CID18970686
Molecular FormulaC28H29NO4
Molecular Weight443.54 g/mol
Exact Mass443.21
IUPAC Name6-(2,6-ditert-butylanilino)-1,4-dihydroxyanthracene-9,10-dione
SMILESCC(C)(C)c1cccc(C(C)(C)C)c1Nc1ccc2c(c1)C(=O)c1c(O)ccc(O)c1C2=O
InChIInChI=1S/C28H29NO4/c1-27(2,3)18-8-7-9-19(28(4,5)6)24(18)29-15-10-11-16-17(14-15)26(33)23-21(31)13-12-20(30)22(23)25(16)32/h7-14,29-31H,1-6H3
InChIKeyXXTIMKOWNXBXEX-UHFFFAOYSA-N
XLogP6.21
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.54
LogP ≤ 56.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

Solvent Violet 13
CID 6680
3-hydroxy-N-1-naphthyl-2-naphthamide
CID 67241
1-Hydroxy-4-anilinoanthraquinone
CID 88001
Anthonaphthol SW
CID 67276
Sudan Green
CID 327052
3-Hydroxy-2-anthro-o-toluidide
CID 74593
2-Naphthalenecarboxamide, N-(2,4-dimethylphenyl)-3-hydroxy-
CID 66717
1-Hydroxy-4-((4-((methylsulphonyl)oxy)phenyl)amino)anthraquinone
CID 74132
1-(p-Acetamidoanilino)-4-hydroxyanthraquinone
CID 106025
1,4-Bis(4-butylanilino)-5,8-dihydroxyanthraquinone
CID 119890
1-Hydroxy-4-[4-(2-hydroxyethyl)anilino]anthracene-9,10-dione
CID 291365
5,8-Di(p-toluidino)-1,4-dihydroxyanthraquinone
CID 90299

Frequently Asked Questions

What is the IUPAC name of 6-(2,6-ditert-butylanilino)-1,4-dihydroxyanthracene-9,10-dione?
The IUPAC name of 6-(2,6-ditert-butylanilino)-1,4-dihydroxyanthracene-9,10-dione (CID 18970686) is 6-(2,6-ditert-butylanilino)-1,4-dihydroxyanthracene-9,10-dione.
What is the SMILES notation for 6-(2,6-ditert-butylanilino)-1,4-dihydroxyanthracene-9,10-dione?
The canonical SMILES for 6-(2,6-ditert-butylanilino)-1,4-dihydroxyanthracene-9,10-dione is CC(C)(C)c1cccc(C(C)(C)C)c1Nc1ccc2c(c1)C(=O)c1c(O)ccc(O)c1C2=O.
What is the InChIKey of 6-(2,6-ditert-butylanilino)-1,4-dihydroxyanthracene-9,10-dione?
The InChIKey is XXTIMKOWNXBXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO4/c1-27(2,3)18-8-7-9-19(28(4,5)6)24(18)29-15-10-11-16-17(14-15)26(33)23-21(31)13-12-20(30)22(23)25(16)32/h7-14,29-31H,1-6H3.
What are the key properties of 6-(2,6-ditert-butylanilino)-1,4-dihydroxyanthracene-9,10-dione?
6-(2,6-ditert-butylanilino)-1,4-dihydroxyanthracene-9,10-dione has a molecular weight of 443.54 g/mol, XLogP of 6.21, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-ditert-butylanilino)-1,4-dihydroxyanthracene-9,10-dione is sourced from PubChem (CID 18970686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).