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

C38H39N3O2 — CID 155054178

IUPAC2-[4,10-bis(dimethylamino)anthracen-1-yl]-4-[4-(dimethylamino)anthracen-1-yl]cyclobutane-1,3-diol
SMILESCN(C)c1ccc(C2C(O)C(c3ccc(N(C)C)c4c(N(C)C)c5ccccc5cc34)C2O)c2cc3ccccc3cc12
InChIInChI=1S/C38H39N3O2/c1-39(2)31-17-15-26(28-19-22-11-7-8-12-23(22)20-29(28)31)34-37(42)35(38(34)43)27-16-18-32(40(3)4)33-30(27)21-24-13-9-10-14-25(24)36(33)41(5)6/h7-21,34-35,37-38,42-43H,1-6H3
InChIKeyHJXLIYHXNFUQQU-UHFFFAOYSA-N
MW569.75 g/mol
LogP7.10
Rot. Bonds5

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

2-[4,10-bis(dimethylamino)anthracen-1-yl]-4-[4-(dimethylamino)anthracen-1-yl]cyclobutane-1,3-diol (PubChem CID 155054178) has the molecular formula C38H39N3O2 and a molecular weight of 569.75 g/mol. Its IUPAC name is 2-[4,10-bis(dimethylamino)anthracen-1-yl]-4-[4-(dimethylamino)anthracen-1-yl]cyclobutane-1,3-diol.

Molecular Properties

Compound Name2-[4,10-bis(dimethylamino)anthracen-1-yl]-4-[4-(dimethylamino)anthracen-1-yl]cyclobutane-1,3-diol
PubChem CID155054178
Molecular FormulaC38H39N3O2
Molecular Weight569.75 g/mol
Exact Mass569.30
IUPAC Name2-[4,10-bis(dimethylamino)anthracen-1-yl]-4-[4-(dimethylamino)anthracen-1-yl]cyclobutane-1,3-diol
SMILESCN(C)c1ccc(C2C(O)C(c3ccc(N(C)C)c4c(N(C)C)c5ccccc5cc34)C2O)c2cc3ccccc3cc12
InChIInChI=1S/C38H39N3O2/c1-39(2)31-17-15-26(28-19-22-11-7-8-12-23(22)20-29(28)31)34-37(42)35(38(34)43)27-16-18-32(40(3)4)33-30(27)21-24-13-9-10-14-25(24)36(33)41(5)6/h7-21,34-35,37-38,42-43H,1-6H3
InChIKeyHJXLIYHXNFUQQU-UHFFFAOYSA-N
XLogP7.10
TPSA50.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.75
LogP ≤ 57.10
H-Bond Donors ≤ 52
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-(dimethylamino)anthracen-1-yl]-4-[10-(dimethylamino)-4-(methylamino)anthracen-1-yl]cyclobutane-1,3-diol
CID 154620037
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
N,N-dimethylnaphthalen-1-amine;sulfuric acid
CID 159908177
N,N-dimethyl-1-phenylanthracen-2-amine
CID 175971860
N-methyl-N-(5-methylnaphthalen-2-yl)anthracen-9-amine
CID 144939685
2-N,2-N,6-N,6-N,1-pentamethylanthracene-2,6-diamine
CID 139804064
1-N,1-N-dimethylnaphthalene-1,2-diamine;hydrochloride
CID 175607443

Frequently Asked Questions

What is the IUPAC name of 2-[4,10-bis(dimethylamino)anthracen-1-yl]-4-[4-(dimethylamino)anthracen-1-yl]cyclobutane-1,3-diol?
The IUPAC name of 2-[4,10-bis(dimethylamino)anthracen-1-yl]-4-[4-(dimethylamino)anthracen-1-yl]cyclobutane-1,3-diol (CID 155054178) is 2-[4,10-bis(dimethylamino)anthracen-1-yl]-4-[4-(dimethylamino)anthracen-1-yl]cyclobutane-1,3-diol.
What is the SMILES notation for 2-[4,10-bis(dimethylamino)anthracen-1-yl]-4-[4-(dimethylamino)anthracen-1-yl]cyclobutane-1,3-diol?
The canonical SMILES for 2-[4,10-bis(dimethylamino)anthracen-1-yl]-4-[4-(dimethylamino)anthracen-1-yl]cyclobutane-1,3-diol is CN(C)c1ccc(C2C(O)C(c3ccc(N(C)C)c4c(N(C)C)c5ccccc5cc34)C2O)c2cc3ccccc3cc12.
What is the InChIKey of 2-[4,10-bis(dimethylamino)anthracen-1-yl]-4-[4-(dimethylamino)anthracen-1-yl]cyclobutane-1,3-diol?
The InChIKey is HJXLIYHXNFUQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39N3O2/c1-39(2)31-17-15-26(28-19-22-11-7-8-12-23(22)20-29(28)31)34-37(42)35(38(34)43)27-16-18-32(40(3)4)33-30(27)21-24-13-9-10-14-25(24)36(33)41(5)6/h7-21,34-35,37-38,42-43H,1-6H3.
What are the key properties of 2-[4,10-bis(dimethylamino)anthracen-1-yl]-4-[4-(dimethylamino)anthracen-1-yl]cyclobutane-1,3-diol?
2-[4,10-bis(dimethylamino)anthracen-1-yl]-4-[4-(dimethylamino)anthracen-1-yl]cyclobutane-1,3-diol has a molecular weight of 569.75 g/mol, XLogP of 7.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,10-bis(dimethylamino)anthracen-1-yl]-4-[4-(dimethylamino)anthracen-1-yl]cyclobutane-1,3-diol is sourced from PubChem (CID 155054178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).