anthracene-9,10-dione;1-chloroanthracene-9,10-dione;2-chloroanthracene-9,10-dione;ethane;2-methylanthracene-9,10-dione

C59H38Cl2O8 — CID 174912168

IUPACanthracene-9,10-dione;1-chloroanthracene-9,10-dione;2-chloroanthracene-9,10-dione;ethane;2-methylanthracene-9,10-dione
SMILESCC.Cc1ccc2c(c1)C(=O)c1ccccc1C2=O.O=C1c2ccccc2C(=O)c2c(Cl)cccc21.O=C1c2ccccc2C(=O)c2cc(Cl)ccc21.O=C1c2ccccc2C(=O)c2ccccc21
InChIInChI=1S/C15H10O2.2C14H7ClO2.C14H8O2.C2H6/c1-9-6-7-12-13(8-9)15(17)11-5-3-2-4-10(11)14(12)16;15-11-7-3-6-10-12(11)14(17)9-5-2-1-4-8(9)13(10)16;15-8-5-6-11-12(7-8)14(17)10-4-2-1-3-9(10)13(11)16;15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13;1-2/h2-8H,1H3;2*1-7H;1-8H;1-2H3
InChIKeyIHCAFICHRHFSJA-UHFFFAOYSA-N
MW945.85 g/mol
LogP12.49
Rot. Bonds

About anthracene-9,10-dione;1-chloroanthracene-9,10-dione;2-chloroanthracene-9,10-dione;ethane;2-methylanthracene-9,10-dione

anthracene-9,10-dione;1-chloroanthracene-9,10-dione;2-chloroanthracene-9,10-dione;ethane;2-methylanthracene-9,10-dione (PubChem CID 174912168) has the molecular formula C59H38Cl2O8 and a molecular weight of 945.85 g/mol. Its IUPAC name is anthracene-9,10-dione;1-chloroanthracene-9,10-dione;2-chloroanthracene-9,10-dione;ethane;2-methylanthracene-9,10-dione.

Molecular Properties

Compound Nameanthracene-9,10-dione;1-chloroanthracene-9,10-dione;2-chloroanthracene-9,10-dione;ethane;2-methylanthracene-9,10-dione
PubChem CID174912168
Molecular FormulaC59H38Cl2O8
Molecular Weight945.85 g/mol
Exact Mass944.19
IUPAC Nameanthracene-9,10-dione;1-chloroanthracene-9,10-dione;2-chloroanthracene-9,10-dione;ethane;2-methylanthracene-9,10-dione
SMILESCC.Cc1ccc2c(c1)C(=O)c1ccccc1C2=O.O=C1c2ccccc2C(=O)c2c(Cl)cccc21.O=C1c2ccccc2C(=O)c2cc(Cl)ccc21.O=C1c2ccccc2C(=O)c2ccccc21
InChIInChI=1S/C15H10O2.2C14H7ClO2.C14H8O2.C2H6/c1-9-6-7-12-13(8-9)15(17)11-5-3-2-4-10(11)14(12)16;15-11-7-3-6-10-12(11)14(17)9-5-2-1-4-8(9)13(10)16;15-8-5-6-11-12(7-8)14(17)10-4-2-1-3-9(10)13(11)16;15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13;1-2/h2-8H,1H3;2*1-7H;1-8H;1-2H3
InChIKeyIHCAFICHRHFSJA-UHFFFAOYSA-N
XLogP12.49
TPSA136.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500945.85
LogP ≤ 512.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze anthracene-9,10-dione;1-chloroanthracene-9,10-dione;2-chloroanthracene-9,10-dione;ethane;2-methylanthracene-9,10-dione with MolForge

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Related Compounds

6-bromo-1-chloroanthracene-9,10-dione
CID 157462041
7-chloro-1-(methylamino)anthracene-9,10-dione
CID 71399366
sodium 8-chloro-9,10-dioxoanthracene-2-sulfonate
CID 44784325
6-chloro-2,3-bis(3-methylphenoxy)naphthalene-1,4-dione
CID 23038640
6-methyl-9,10-dioxoanthracene-1-carbonitrile
CID 170189874
1-(2-chloro-4-methylphenoxy)anthracene-9,10-dione
CID 134117733
anthracene-9,10-dione;1-chloroanthracene-9,10-dione;2-pentylanthracene-9,10-dione
CID 174787165
5-chloro-1,4-dimethylanthracene-9,10-dione
CID 141467229
6-chloro-1-(propylamino)anthracene-9,10-dione
CID 21419216
3-chlorophenanthrene-9,10-dione
CID 67151037
3,4,5-trichlorofluoren-9-one
CID 82579530
1,5-dichloro-10-methylideneanthracen-9-one
CID 13129777

Frequently Asked Questions

What is the IUPAC name of anthracene-9,10-dione;1-chloroanthracene-9,10-dione;2-chloroanthracene-9,10-dione;ethane;2-methylanthracene-9,10-dione?
The IUPAC name of anthracene-9,10-dione;1-chloroanthracene-9,10-dione;2-chloroanthracene-9,10-dione;ethane;2-methylanthracene-9,10-dione (CID 174912168) is anthracene-9,10-dione;1-chloroanthracene-9,10-dione;2-chloroanthracene-9,10-dione;ethane;2-methylanthracene-9,10-dione.
What is the SMILES notation for anthracene-9,10-dione;1-chloroanthracene-9,10-dione;2-chloroanthracene-9,10-dione;ethane;2-methylanthracene-9,10-dione?
The canonical SMILES for anthracene-9,10-dione;1-chloroanthracene-9,10-dione;2-chloroanthracene-9,10-dione;ethane;2-methylanthracene-9,10-dione is CC.Cc1ccc2c(c1)C(=O)c1ccccc1C2=O.O=C1c2ccccc2C(=O)c2c(Cl)cccc21.O=C1c2ccccc2C(=O)c2cc(Cl)ccc21.O=C1c2ccccc2C(=O)c2ccccc21.
What is the InChIKey of anthracene-9,10-dione;1-chloroanthracene-9,10-dione;2-chloroanthracene-9,10-dione;ethane;2-methylanthracene-9,10-dione?
The InChIKey is IHCAFICHRHFSJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10O2.2C14H7ClO2.C14H8O2.C2H6/c1-9-6-7-12-13(8-9)15(17)11-5-3-2-4-10(11)14(12)16;15-11-7-3-6-10-12(11)14(17)9-5-2-1-4-8(9)13(10)16;15-8-5-6-11-12(7-8)14(17)10-4-2-1-3-9(10)13(11)16;15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13;1-2/h2-8H,1H3;2*1-7H;1-8H;1-2H3.
What are the key properties of anthracene-9,10-dione;1-chloroanthracene-9,10-dione;2-chloroanthracene-9,10-dione;ethane;2-methylanthracene-9,10-dione?
anthracene-9,10-dione;1-chloroanthracene-9,10-dione;2-chloroanthracene-9,10-dione;ethane;2-methylanthracene-9,10-dione has a molecular weight of 945.85 g/mol, XLogP of 12.49, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for anthracene-9,10-dione;1-chloroanthracene-9,10-dione;2-chloroanthracene-9,10-dione;ethane;2-methylanthracene-9,10-dione is sourced from PubChem (CID 174912168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).