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

C38H56O2 — CID 134297768

IUPAC2,7-bis(2,6,7,7-tetramethyloctan-2-yl)anthracene-9,10-dione
SMILESCC(CCCC(C)(C)c1ccc2c(c1)C(=O)c1cc(C(C)(C)CCCC(C)C(C)(C)C)ccc1C2=O)C(C)(C)C
InChIInChI=1S/C38H56O2/c1-25(35(3,4)5)15-13-21-37(9,10)27-17-19-29-31(23-27)34(40)32-24-28(18-20-30(32)33(29)39)38(11,12)22-14-16-26(2)36(6,7)8/h17-20,23-26H,13-16,21-22H2,1-12H3
InChIKeyPYCDZNDJZWYHQM-UHFFFAOYSA-N
MW544.86 g/mol
LogP10.72
Rot. Bonds10

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

2,7-bis(2,6,7,7-tetramethyloctan-2-yl)anthracene-9,10-dione (PubChem CID 134297768) has the molecular formula C38H56O2 and a molecular weight of 544.86 g/mol. Its IUPAC name is 2,7-bis(2,6,7,7-tetramethyloctan-2-yl)anthracene-9,10-dione.

Molecular Properties

Compound Name2,7-bis(2,6,7,7-tetramethyloctan-2-yl)anthracene-9,10-dione
PubChem CID134297768
Molecular FormulaC38H56O2
Molecular Weight544.86 g/mol
Exact Mass544.43
IUPAC Name2,7-bis(2,6,7,7-tetramethyloctan-2-yl)anthracene-9,10-dione
SMILESCC(CCCC(C)(C)c1ccc2c(c1)C(=O)c1cc(C(C)(C)CCCC(C)C(C)(C)C)ccc1C2=O)C(C)(C)C
InChIInChI=1S/C38H56O2/c1-25(35(3,4)5)15-13-21-37(9,10)27-17-19-29-31(23-27)34(40)32-24-28(18-20-30(32)33(29)39)38(11,12)22-14-16-26(2)36(6,7)8/h17-20,23-26H,13-16,21-22H2,1-12H3
InChIKeyPYCDZNDJZWYHQM-UHFFFAOYSA-N
XLogP10.72
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.86
LogP ≤ 510.72
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 2,7-bis(2,6,7,7-tetramethyloctan-2-yl)anthracene-9,10-dione?
The IUPAC name of 2,7-bis(2,6,7,7-tetramethyloctan-2-yl)anthracene-9,10-dione (CID 134297768) is 2,7-bis(2,6,7,7-tetramethyloctan-2-yl)anthracene-9,10-dione.
What is the SMILES notation for 2,7-bis(2,6,7,7-tetramethyloctan-2-yl)anthracene-9,10-dione?
The canonical SMILES for 2,7-bis(2,6,7,7-tetramethyloctan-2-yl)anthracene-9,10-dione is CC(CCCC(C)(C)c1ccc2c(c1)C(=O)c1cc(C(C)(C)CCCC(C)C(C)(C)C)ccc1C2=O)C(C)(C)C.
What is the InChIKey of 2,7-bis(2,6,7,7-tetramethyloctan-2-yl)anthracene-9,10-dione?
The InChIKey is PYCDZNDJZWYHQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H56O2/c1-25(35(3,4)5)15-13-21-37(9,10)27-17-19-29-31(23-27)34(40)32-24-28(18-20-30(32)33(29)39)38(11,12)22-14-16-26(2)36(6,7)8/h17-20,23-26H,13-16,21-22H2,1-12H3.
What are the key properties of 2,7-bis(2,6,7,7-tetramethyloctan-2-yl)anthracene-9,10-dione?
2,7-bis(2,6,7,7-tetramethyloctan-2-yl)anthracene-9,10-dione has a molecular weight of 544.86 g/mol, XLogP of 10.72, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis(2,6,7,7-tetramethyloctan-2-yl)anthracene-9,10-dione is sourced from PubChem (CID 134297768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).