2-(2,6,7,7-tetramethylnonan-2-yl)-7-(2,6,7,7-tetramethyloctan-2-yl)anthracene-9,10-dione

C39H58O2 — CID 123933653

IUPAC2-(2,6,7,7-tetramethylnonan-2-yl)-7-(2,6,7,7-tetramethyloctan-2-yl)anthracene-9,10-dione
SMILESCCC(C)(C)C(C)CCCC(C)(C)c1ccc2c(c1)C(=O)c1cc(C(C)(C)CCCC(C)C(C)(C)C)ccc1C2=O
InChIInChI=1S/C39H58O2/c1-13-37(7,8)27(3)17-15-23-39(11,12)29-19-21-31-33(25-29)35(41)32-24-28(18-20-30(32)34(31)40)38(9,10)22-14-16-26(2)36(4,5)6/h18-21,24-27H,13-17,22-23H2,1-12H3
InChIKeyVVGIPWNKUAXWEE-UHFFFAOYSA-N
MW558.89 g/mol
LogP11.11
Rot. Bonds12

About 2-(2,6,7,7-tetramethylnonan-2-yl)-7-(2,6,7,7-tetramethyloctan-2-yl)anthracene-9,10-dione

2-(2,6,7,7-tetramethylnonan-2-yl)-7-(2,6,7,7-tetramethyloctan-2-yl)anthracene-9,10-dione (PubChem CID 123933653) has the molecular formula C39H58O2 and a molecular weight of 558.89 g/mol. Its IUPAC name is 2-(2,6,7,7-tetramethylnonan-2-yl)-7-(2,6,7,7-tetramethyloctan-2-yl)anthracene-9,10-dione.

Molecular Properties

Compound Name2-(2,6,7,7-tetramethylnonan-2-yl)-7-(2,6,7,7-tetramethyloctan-2-yl)anthracene-9,10-dione
PubChem CID123933653
Molecular FormulaC39H58O2
Molecular Weight558.89 g/mol
Exact Mass558.44
IUPAC Name2-(2,6,7,7-tetramethylnonan-2-yl)-7-(2,6,7,7-tetramethyloctan-2-yl)anthracene-9,10-dione
SMILESCCC(C)(C)C(C)CCCC(C)(C)c1ccc2c(c1)C(=O)c1cc(C(C)(C)CCCC(C)C(C)(C)C)ccc1C2=O
InChIInChI=1S/C39H58O2/c1-13-37(7,8)27(3)17-15-23-39(11,12)29-19-21-31-33(25-29)35(41)32-24-28(18-20-30(32)34(31)40)38(9,10)22-14-16-26(2)36(4,5)6/h18-21,24-27H,13-17,22-23H2,1-12H3
InChIKeyVVGIPWNKUAXWEE-UHFFFAOYSA-N
XLogP11.11
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.89
LogP ≤ 511.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6,7,7-tetramethylnonan-2-yl)-7-(2,6,7,7-tetramethyloctan-2-yl)anthracene-9,10-dione?
The IUPAC name of 2-(2,6,7,7-tetramethylnonan-2-yl)-7-(2,6,7,7-tetramethyloctan-2-yl)anthracene-9,10-dione (CID 123933653) is 2-(2,6,7,7-tetramethylnonan-2-yl)-7-(2,6,7,7-tetramethyloctan-2-yl)anthracene-9,10-dione.
What is the SMILES notation for 2-(2,6,7,7-tetramethylnonan-2-yl)-7-(2,6,7,7-tetramethyloctan-2-yl)anthracene-9,10-dione?
The canonical SMILES for 2-(2,6,7,7-tetramethylnonan-2-yl)-7-(2,6,7,7-tetramethyloctan-2-yl)anthracene-9,10-dione is CCC(C)(C)C(C)CCCC(C)(C)c1ccc2c(c1)C(=O)c1cc(C(C)(C)CCCC(C)C(C)(C)C)ccc1C2=O.
What is the InChIKey of 2-(2,6,7,7-tetramethylnonan-2-yl)-7-(2,6,7,7-tetramethyloctan-2-yl)anthracene-9,10-dione?
The InChIKey is VVGIPWNKUAXWEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H58O2/c1-13-37(7,8)27(3)17-15-23-39(11,12)29-19-21-31-33(25-29)35(41)32-24-28(18-20-30(32)34(31)40)38(9,10)22-14-16-26(2)36(4,5)6/h18-21,24-27H,13-17,22-23H2,1-12H3.
What are the key properties of 2-(2,6,7,7-tetramethylnonan-2-yl)-7-(2,6,7,7-tetramethyloctan-2-yl)anthracene-9,10-dione?
2-(2,6,7,7-tetramethylnonan-2-yl)-7-(2,6,7,7-tetramethyloctan-2-yl)anthracene-9,10-dione has a molecular weight of 558.89 g/mol, XLogP of 11.11, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6,7,7-tetramethylnonan-2-yl)-7-(2,6,7,7-tetramethyloctan-2-yl)anthracene-9,10-dione is sourced from PubChem (CID 123933653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).