2-(3,7,8,8-tetramethylnonan-3-yl)-6-(4,8,9,9-tetramethylundecan-4-yl)anthracene-9,10-dione

C42H64O2 — CID 123617021

IUPAC2-(3,7,8,8-tetramethylnonan-3-yl)-6-(4,8,9,9-tetramethylundecan-4-yl)anthracene-9,10-dione
SMILESCCCC(C)(CCCC(C)C(C)(C)CC)c1ccc2c(c1)C(=O)c1ccc(C(C)(CC)CCCC(C)C(C)(C)C)cc1C2=O
InChIInChI=1S/C42H64O2/c1-13-24-42(12,26-17-19-30(5)40(9,10)14-2)32-21-23-34-36(28-32)38(44)33-22-20-31(27-35(33)37(34)43)41(11,15-3)25-16-18-29(4)39(6,7)8/h20-23,27-30H,13-19,24-26H2,1-12H3
InChIKeyNCQCOOIRSKDZDD-UHFFFAOYSA-N
MW600.97 g/mol
LogP12.28
Rot. Bonds15

About 2-(3,7,8,8-tetramethylnonan-3-yl)-6-(4,8,9,9-tetramethylundecan-4-yl)anthracene-9,10-dione

2-(3,7,8,8-tetramethylnonan-3-yl)-6-(4,8,9,9-tetramethylundecan-4-yl)anthracene-9,10-dione (PubChem CID 123617021) has the molecular formula C42H64O2 and a molecular weight of 600.97 g/mol. Its IUPAC name is 2-(3,7,8,8-tetramethylnonan-3-yl)-6-(4,8,9,9-tetramethylundecan-4-yl)anthracene-9,10-dione.

Molecular Properties

Compound Name2-(3,7,8,8-tetramethylnonan-3-yl)-6-(4,8,9,9-tetramethylundecan-4-yl)anthracene-9,10-dione
PubChem CID123617021
Molecular FormulaC42H64O2
Molecular Weight600.97 g/mol
Exact Mass600.49
IUPAC Name2-(3,7,8,8-tetramethylnonan-3-yl)-6-(4,8,9,9-tetramethylundecan-4-yl)anthracene-9,10-dione
SMILESCCCC(C)(CCCC(C)C(C)(C)CC)c1ccc2c(c1)C(=O)c1ccc(C(C)(CC)CCCC(C)C(C)(C)C)cc1C2=O
InChIInChI=1S/C42H64O2/c1-13-24-42(12,26-17-19-30(5)40(9,10)14-2)32-21-23-34-36(28-32)38(44)33-22-20-31(27-35(33)37(34)43)41(11,15-3)25-16-18-29(4)39(6,7)8/h20-23,27-30H,13-19,24-26H2,1-12H3
InChIKeyNCQCOOIRSKDZDD-UHFFFAOYSA-N
XLogP12.28
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.97
LogP ≤ 512.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(3,7,8,8-tetramethylnonan-3-yl)-6-(4,8,9,9-tetramethylundecan-4-yl)anthracene-9,10-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3,7,8,8-tetramethylnonan-3-yl)-6-(4,8,9,9-tetramethylundecan-4-yl)anthracene-9,10-dione?
The IUPAC name of 2-(3,7,8,8-tetramethylnonan-3-yl)-6-(4,8,9,9-tetramethylundecan-4-yl)anthracene-9,10-dione (CID 123617021) is 2-(3,7,8,8-tetramethylnonan-3-yl)-6-(4,8,9,9-tetramethylundecan-4-yl)anthracene-9,10-dione.
What is the SMILES notation for 2-(3,7,8,8-tetramethylnonan-3-yl)-6-(4,8,9,9-tetramethylundecan-4-yl)anthracene-9,10-dione?
The canonical SMILES for 2-(3,7,8,8-tetramethylnonan-3-yl)-6-(4,8,9,9-tetramethylundecan-4-yl)anthracene-9,10-dione is CCCC(C)(CCCC(C)C(C)(C)CC)c1ccc2c(c1)C(=O)c1ccc(C(C)(CC)CCCC(C)C(C)(C)C)cc1C2=O.
What is the InChIKey of 2-(3,7,8,8-tetramethylnonan-3-yl)-6-(4,8,9,9-tetramethylundecan-4-yl)anthracene-9,10-dione?
The InChIKey is NCQCOOIRSKDZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H64O2/c1-13-24-42(12,26-17-19-30(5)40(9,10)14-2)32-21-23-34-36(28-32)38(44)33-22-20-31(27-35(33)37(34)43)41(11,15-3)25-16-18-29(4)39(6,7)8/h20-23,27-30H,13-19,24-26H2,1-12H3.
What are the key properties of 2-(3,7,8,8-tetramethylnonan-3-yl)-6-(4,8,9,9-tetramethylundecan-4-yl)anthracene-9,10-dione?
2-(3,7,8,8-tetramethylnonan-3-yl)-6-(4,8,9,9-tetramethylundecan-4-yl)anthracene-9,10-dione has a molecular weight of 600.97 g/mol, XLogP of 12.28, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,7,8,8-tetramethylnonan-3-yl)-6-(4,8,9,9-tetramethylundecan-4-yl)anthracene-9,10-dione is sourced from PubChem (CID 123617021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).