2-[4-(dimethylamino)anthracen-1-yl]-4-[10-(dimethylamino)-4-(methylamino)anthracen-1-yl]cyclobutane-1,3-diol

C37H37N3O2 — CID 154620037

IUPAC2-[4-(dimethylamino)anthracen-1-yl]-4-[10-(dimethylamino)-4-(methylamino)anthracen-1-yl]cyclobutane-1,3-diol
SMILESCNc1ccc(C2C(O)C(c3ccc(N(C)C)c4cc5ccccc5cc34)C2O)c2cc3ccccc3c(N(C)C)c12
InChIInChI=1S/C37H37N3O2/c1-38-30-16-14-26(29-20-23-12-8-9-13-24(23)35(32(29)30)40(4)5)34-36(41)33(37(34)42)25-15-17-31(39(2)3)28-19-22-11-7-6-10-21(22)18-27(25)28/h6-20,33-34,36-38,41-42H,1-5H3
InChIKeyKQWHIHISQYDXIW-UHFFFAOYSA-N
MW555.72 g/mol
LogP7.08
Rot. Bonds5

About 2-[4-(dimethylamino)anthracen-1-yl]-4-[10-(dimethylamino)-4-(methylamino)anthracen-1-yl]cyclobutane-1,3-diol

2-[4-(dimethylamino)anthracen-1-yl]-4-[10-(dimethylamino)-4-(methylamino)anthracen-1-yl]cyclobutane-1,3-diol (PubChem CID 154620037) has the molecular formula C37H37N3O2 and a molecular weight of 555.72 g/mol. Its IUPAC name is 2-[4-(dimethylamino)anthracen-1-yl]-4-[10-(dimethylamino)-4-(methylamino)anthracen-1-yl]cyclobutane-1,3-diol.

Molecular Properties

Compound Name2-[4-(dimethylamino)anthracen-1-yl]-4-[10-(dimethylamino)-4-(methylamino)anthracen-1-yl]cyclobutane-1,3-diol
PubChem CID154620037
Molecular FormulaC37H37N3O2
Molecular Weight555.72 g/mol
Exact Mass555.29
IUPAC Name2-[4-(dimethylamino)anthracen-1-yl]-4-[10-(dimethylamino)-4-(methylamino)anthracen-1-yl]cyclobutane-1,3-diol
SMILESCNc1ccc(C2C(O)C(c3ccc(N(C)C)c4cc5ccccc5cc34)C2O)c2cc3ccccc3c(N(C)C)c12
InChIInChI=1S/C37H37N3O2/c1-38-30-16-14-26(29-20-23-12-8-9-13-24(23)35(32(29)30)40(4)5)34-36(41)33(37(34)42)25-15-17-31(39(2)3)28-19-22-11-7-6-10-21(22)18-27(25)28/h6-20,33-34,36-38,41-42H,1-5H3
InChIKeyKQWHIHISQYDXIW-UHFFFAOYSA-N
XLogP7.08
TPSA58.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.72
LogP ≤ 57.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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
2,4-bis[4,10-bis(dimethylamino)anthracen-1-yl]cyclobutane-1,3-diolate
CID 154619543
2,4-bis[4-(dimethylamino)anthracen-1-yl]cyclobutane-1,3-dione
CID 91429337
N,N-dimethylnaphthalen-1-amine;hydroxylamine
CID 135773162
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,1-trimethylnaphthalen-2-amine;hydrochloride
CID 174570104
2,4-bis[4-[4-(2-methylphenyl)-N-[4-(2-methylphenyl)phenyl]anilino]anthracen-1-yl]cyclobutane-1,3-diolate
CID 164756143
1-N,2-N,2-N-trimethylbenzene-1,2-diamine
CID 533455
N,N-dimethylnaphthalen-1-amine;sulfuric acid
CID 159908177
N,N-dimethyl-1-phenylanthracen-2-amine
CID 175971860
1-[[2-(dimethylamino)naphthalen-1-yl]methyl]-N,N-dimethylnaphthalen-2-amine
CID 15514899
3-[anilino(methyl)amino]-1-N,2-N,2-N-trimethylbenzene-1,2-diamine
CID 141340029

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)anthracen-1-yl]-4-[10-(dimethylamino)-4-(methylamino)anthracen-1-yl]cyclobutane-1,3-diol?
The IUPAC name of 2-[4-(dimethylamino)anthracen-1-yl]-4-[10-(dimethylamino)-4-(methylamino)anthracen-1-yl]cyclobutane-1,3-diol (CID 154620037) is 2-[4-(dimethylamino)anthracen-1-yl]-4-[10-(dimethylamino)-4-(methylamino)anthracen-1-yl]cyclobutane-1,3-diol.
What is the SMILES notation for 2-[4-(dimethylamino)anthracen-1-yl]-4-[10-(dimethylamino)-4-(methylamino)anthracen-1-yl]cyclobutane-1,3-diol?
The canonical SMILES for 2-[4-(dimethylamino)anthracen-1-yl]-4-[10-(dimethylamino)-4-(methylamino)anthracen-1-yl]cyclobutane-1,3-diol is CNc1ccc(C2C(O)C(c3ccc(N(C)C)c4cc5ccccc5cc34)C2O)c2cc3ccccc3c(N(C)C)c12.
What is the InChIKey of 2-[4-(dimethylamino)anthracen-1-yl]-4-[10-(dimethylamino)-4-(methylamino)anthracen-1-yl]cyclobutane-1,3-diol?
The InChIKey is KQWHIHISQYDXIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37N3O2/c1-38-30-16-14-26(29-20-23-12-8-9-13-24(23)35(32(29)30)40(4)5)34-36(41)33(37(34)42)25-15-17-31(39(2)3)28-19-22-11-7-6-10-21(22)18-27(25)28/h6-20,33-34,36-38,41-42H,1-5H3.
What are the key properties of 2-[4-(dimethylamino)anthracen-1-yl]-4-[10-(dimethylamino)-4-(methylamino)anthracen-1-yl]cyclobutane-1,3-diol?
2-[4-(dimethylamino)anthracen-1-yl]-4-[10-(dimethylamino)-4-(methylamino)anthracen-1-yl]cyclobutane-1,3-diol has a molecular weight of 555.72 g/mol, XLogP of 7.08, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)anthracen-1-yl]-4-[10-(dimethylamino)-4-(methylamino)anthracen-1-yl]cyclobutane-1,3-diol is sourced from PubChem (CID 154620037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).