2,4-bis[4-(dimethylamino)anthracen-1-yl]cyclobutane-1,3-dione

C36H30N2O2 — CID 91429337

IUPAC2,4-bis[4-(dimethylamino)anthracen-1-yl]cyclobutane-1,3-dione
SMILESCN(C)c1ccc(C2C(=O)C(c3ccc(N(C)C)c4cc5ccccc5cc34)C2=O)c2cc3ccccc3cc12
InChIInChI=1S/C36H30N2O2/c1-37(2)31-15-13-25(27-17-21-9-5-7-11-23(21)19-29(27)31)33-35(39)34(36(33)40)26-14-16-32(38(3)4)30-20-24-12-8-6-10-22(24)18-28(26)30/h5-20,33-34H,1-4H3
InChIKeyWWGJRWCQFVMRMA-UHFFFAOYSA-N
MW522.65 g/mol
LogP7.45
Rot. Bonds4

About 2,4-bis[4-(dimethylamino)anthracen-1-yl]cyclobutane-1,3-dione

2,4-bis[4-(dimethylamino)anthracen-1-yl]cyclobutane-1,3-dione (PubChem CID 91429337) has the molecular formula C36H30N2O2 and a molecular weight of 522.65 g/mol. Its IUPAC name is 2,4-bis[4-(dimethylamino)anthracen-1-yl]cyclobutane-1,3-dione.

Molecular Properties

Compound Name2,4-bis[4-(dimethylamino)anthracen-1-yl]cyclobutane-1,3-dione
PubChem CID91429337
Molecular FormulaC36H30N2O2
Molecular Weight522.65 g/mol
Exact Mass522.23
IUPAC Name2,4-bis[4-(dimethylamino)anthracen-1-yl]cyclobutane-1,3-dione
SMILESCN(C)c1ccc(C2C(=O)C(c3ccc(N(C)C)c4cc5ccccc5cc34)C2=O)c2cc3ccccc3cc12
InChIInChI=1S/C36H30N2O2/c1-37(2)31-15-13-25(27-17-21-9-5-7-11-23(21)19-29(27)31)33-35(39)34(36(33)40)26-14-16-32(38(3)4)30-20-24-12-8-6-10-22(24)18-28(26)30/h5-20,33-34H,1-4H3
InChIKeyWWGJRWCQFVMRMA-UHFFFAOYSA-N
XLogP7.45
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.65
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-[4,10-bis(dimethylamino)anthracen-1-yl]-4-[4-(dimethylamino)anthracen-1-yl]cyclobutane-1,3-diol
CID 155054178
4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-2-[4-(dimethylamino)anthracen-1-yl]-5-oxocyclopentane-1,3-diolate
CID 164791469
N,N-dimethylnaphthalen-1-amine;hydroxylamine
CID 135773162
2-[4-(dimethylamino)anthracen-1-yl]-4-[10-(dimethylamino)-4-(methylamino)anthracen-1-yl]cyclobutane-1,3-diol
CID 154620037
N,N-dimethyl-1-phenylanthracen-2-amine
CID 175971860
N,N-dimethylnaphthalen-1-amine;sulfuric acid
CID 159908177
2,4-bis[4,10-bis(dimethylamino)anthracen-1-yl]cyclobutane-1,3-diolate
CID 154619543
N,N,1-trimethylnaphthalen-2-amine;hydrochloride
CID 174570104
1-N,1-N,4-N,4-N-tetraphenylanthracene-1,4-diamine
CID 59403897
5-(dimethylamino)-3-(2-methylphenyl)-2H-isoquinolin-1-one
CID 138973369
[2-(dimethylamino)naphthalen-1-yl]oxyboronic acid
CID 175426704
cyclopenta[b]naphthalene-1,2,3-trione
CID 581122

Frequently Asked Questions

What is the IUPAC name of 2,4-bis[4-(dimethylamino)anthracen-1-yl]cyclobutane-1,3-dione?
The IUPAC name of 2,4-bis[4-(dimethylamino)anthracen-1-yl]cyclobutane-1,3-dione (CID 91429337) is 2,4-bis[4-(dimethylamino)anthracen-1-yl]cyclobutane-1,3-dione.
What is the SMILES notation for 2,4-bis[4-(dimethylamino)anthracen-1-yl]cyclobutane-1,3-dione?
The canonical SMILES for 2,4-bis[4-(dimethylamino)anthracen-1-yl]cyclobutane-1,3-dione is CN(C)c1ccc(C2C(=O)C(c3ccc(N(C)C)c4cc5ccccc5cc34)C2=O)c2cc3ccccc3cc12.
What is the InChIKey of 2,4-bis[4-(dimethylamino)anthracen-1-yl]cyclobutane-1,3-dione?
The InChIKey is WWGJRWCQFVMRMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30N2O2/c1-37(2)31-15-13-25(27-17-21-9-5-7-11-23(21)19-29(27)31)33-35(39)34(36(33)40)26-14-16-32(38(3)4)30-20-24-12-8-6-10-22(24)18-28(26)30/h5-20,33-34H,1-4H3.
What are the key properties of 2,4-bis[4-(dimethylamino)anthracen-1-yl]cyclobutane-1,3-dione?
2,4-bis[4-(dimethylamino)anthracen-1-yl]cyclobutane-1,3-dione has a molecular weight of 522.65 g/mol, XLogP of 7.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[4-(dimethylamino)anthracen-1-yl]cyclobutane-1,3-dione is sourced from PubChem (CID 91429337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).