2-methyl-1-(2-methyl-9,10-dioxoanthracen-1-yl)anthracene-9,10-dione

C30H18O4 — CID 6677

IUPAC2-methyl-1-(2-methyl-9,10-dioxoanthracen-1-yl)anthracene-9,10-dione
SMILESCc1ccc2c(c1-c1c(C)ccc3c1C(=O)c1ccccc1C3=O)C(=O)c1ccccc1C2=O
InChIInChI=1S/C30H18O4/c1-15-11-13-21-25(29(33)19-9-5-3-7-17(19)27(21)31)23(15)24-16(2)12-14-22-26(24)30(34)20-10-6-4-8-18(20)28(22)32/h3-14H,1-2H3
InChIKeySOHQSWHUIQYXPT-UHFFFAOYSA-N
MW442.47 g/mol
LogP5.52
Rot. Bonds1

About 2-methyl-1-(2-methyl-9,10-dioxoanthracen-1-yl)anthracene-9,10-dione

2-methyl-1-(2-methyl-9,10-dioxoanthracen-1-yl)anthracene-9,10-dione (PubChem CID 6677) has the molecular formula C30H18O4 and a molecular weight of 442.47 g/mol. Its IUPAC name is 2-methyl-1-(2-methyl-9,10-dioxoanthracen-1-yl)anthracene-9,10-dione.

Molecular Properties

Compound Name2-methyl-1-(2-methyl-9,10-dioxoanthracen-1-yl)anthracene-9,10-dione
PubChem CID6677
Molecular FormulaC30H18O4
Molecular Weight442.47 g/mol
Exact Mass442.12
IUPAC Name2-methyl-1-(2-methyl-9,10-dioxoanthracen-1-yl)anthracene-9,10-dione
SMILESCc1ccc2c(c1-c1c(C)ccc3c1C(=O)c1ccccc1C3=O)C(=O)c1ccccc1C2=O
InChIInChI=1S/C30H18O4/c1-15-11-13-21-25(29(33)19-9-5-3-7-17(19)27(21)31)23(15)24-16(2)12-14-22-26(24)30(34)20-10-6-4-8-18(20)28(22)32/h3-14H,1-2H3
InChIKeySOHQSWHUIQYXPT-UHFFFAOYSA-N
XLogP5.52
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.47
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Anthraquinone
CID 6780
9,10-Phenanthrenedione
CID 6763
Anthrone
CID 7018
Benzanthrone
CID 6697
2-Acetylnaphthalene
CID 7122
Miltirone
CID 160142
2-Methylanthraquinone
CID 6773
2-Ethylanthraquinone
CID 6772
2-tert-Butylanthraquinone
CID 66532
Dibenzo(b,def)chrysene-7,14-dione
CID 31412
Benz(a)anthracene-7,12-dione
CID 17253
7-Acetyl-6-ethyl-1,1,4,4-tetramethyltetralin
CID 6930

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methyl-9,10-dioxoanthracen-1-yl)anthracene-9,10-dione?
The IUPAC name of 2-methyl-1-(2-methyl-9,10-dioxoanthracen-1-yl)anthracene-9,10-dione (CID 6677) is 2-methyl-1-(2-methyl-9,10-dioxoanthracen-1-yl)anthracene-9,10-dione.
What is the SMILES notation for 2-methyl-1-(2-methyl-9,10-dioxoanthracen-1-yl)anthracene-9,10-dione?
The canonical SMILES for 2-methyl-1-(2-methyl-9,10-dioxoanthracen-1-yl)anthracene-9,10-dione is Cc1ccc2c(c1-c1c(C)ccc3c1C(=O)c1ccccc1C3=O)C(=O)c1ccccc1C2=O.
What is the InChIKey of 2-methyl-1-(2-methyl-9,10-dioxoanthracen-1-yl)anthracene-9,10-dione?
The InChIKey is SOHQSWHUIQYXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18O4/c1-15-11-13-21-25(29(33)19-9-5-3-7-17(19)27(21)31)23(15)24-16(2)12-14-22-26(24)30(34)20-10-6-4-8-18(20)28(22)32/h3-14H,1-2H3.
What are the key properties of 2-methyl-1-(2-methyl-9,10-dioxoanthracen-1-yl)anthracene-9,10-dione?
2-methyl-1-(2-methyl-9,10-dioxoanthracen-1-yl)anthracene-9,10-dione has a molecular weight of 442.47 g/mol, XLogP of 5.52, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methyl-9,10-dioxoanthracen-1-yl)anthracene-9,10-dione is sourced from PubChem (CID 6677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).