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

C40H42N4O2-2 — CID 154619543

IUPAC2,4-bis[4,10-bis(dimethylamino)anthracen-1-yl]cyclobutane-1,3-diolate
SMILESCN(C)c1ccc(C2C([O-])C(c3ccc(N(C)C)c4c(N(C)C)c5ccccc5cc34)C2[O-])c2cc3ccccc3c(N(C)C)c12
InChIInChI=1S/C40H42N4O2/c1-41(2)31-19-17-27(29-21-23-13-9-11-15-25(23)37(33(29)31)43(5)6)35-39(45)36(40(35)46)28-18-20-32(42(3)4)34-30(28)22-24-14-10-12-16-26(24)38(34)44(7)8/h9-22,35-36,39-40H,1-8H3/q-2
InChIKeyUFTJYQQNOQPVJN-UHFFFAOYSA-N
MW610.80 g/mol
LogP5.90
Rot. Bonds6

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

2,4-bis[4,10-bis(dimethylamino)anthracen-1-yl]cyclobutane-1,3-diolate (PubChem CID 154619543) has the molecular formula C40H42N4O2-2 and a molecular weight of 610.80 g/mol. Its IUPAC name is 2,4-bis[4,10-bis(dimethylamino)anthracen-1-yl]cyclobutane-1,3-diolate.

Molecular Properties

Compound Name2,4-bis[4,10-bis(dimethylamino)anthracen-1-yl]cyclobutane-1,3-diolate
PubChem CID154619543
Molecular FormulaC40H42N4O2-2
Molecular Weight610.80 g/mol
Exact Mass610.33
IUPAC Name2,4-bis[4,10-bis(dimethylamino)anthracen-1-yl]cyclobutane-1,3-diolate
SMILESCN(C)c1ccc(C2C([O-])C(c3ccc(N(C)C)c4c(N(C)C)c5ccccc5cc34)C2[O-])c2cc3ccccc3c(N(C)C)c12
InChIInChI=1S/C40H42N4O2/c1-41(2)31-19-17-27(29-21-23-13-9-11-15-25(23)37(33(29)31)43(5)6)35-39(45)36(40(35)46)28-18-20-32(42(3)4)34-30(28)22-24-14-10-12-16-26(24)38(34)44(7)8/h9-22,35-36,39-40H,1-8H3/q-2
InChIKeyUFTJYQQNOQPVJN-UHFFFAOYSA-N
XLogP5.90
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.80
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(dimethylamino)anthracen-1-yl]-4-[10-(dimethylamino)-4-(methylamino)anthracen-1-yl]cyclobutane-1,3-diol
CID 154620037
2,4-bis[4-[4-(2-methylphenyl)-N-[4-(2-methylphenyl)phenyl]anilino]anthracen-1-yl]cyclobutane-1,3-diolate
CID 164756143
N,N,1-trimethylnaphthalen-2-amine;hydrochloride
CID 174570104
2,4-bis[1,8-diamino-4,5,10-tris(dimethylamino)anthracen-9-yl]cyclobutane-1,3-diolate
CID 154619505
2,4-bis[4-(dimethylamino)anthracen-1-yl]cyclobutane-1,3-dione
CID 91429337
4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-2-[4-(dimethylamino)anthracen-1-yl]-5-oxocyclopentane-1,3-diolate
CID 164791469
2-[1,8-diamino-10-(dimethylamino)anthracen-9-yl]-4-[10-(diethylamino)anthracen-9-yl]cyclobutane-1,3-diolate
CID 154619613
1-N,1-N-dimethylnaphthalene-1,2-diamine;hydrochloride
CID 175607443
N,N-dimethyl-1-phenylanthracen-2-amine
CID 175971860
N,N-dimethylnaphthalen-1-amine;hydroxylamine
CID 135773162
1-N,1-N,8-N,8-N,4-pentamethylnaphthalene-1,8-diamine
CID 15890494

Frequently Asked Questions

What is the IUPAC name of 2,4-bis[4,10-bis(dimethylamino)anthracen-1-yl]cyclobutane-1,3-diolate?
The IUPAC name of 2,4-bis[4,10-bis(dimethylamino)anthracen-1-yl]cyclobutane-1,3-diolate (CID 154619543) is 2,4-bis[4,10-bis(dimethylamino)anthracen-1-yl]cyclobutane-1,3-diolate.
What is the SMILES notation for 2,4-bis[4,10-bis(dimethylamino)anthracen-1-yl]cyclobutane-1,3-diolate?
The canonical SMILES for 2,4-bis[4,10-bis(dimethylamino)anthracen-1-yl]cyclobutane-1,3-diolate is CN(C)c1ccc(C2C([O-])C(c3ccc(N(C)C)c4c(N(C)C)c5ccccc5cc34)C2[O-])c2cc3ccccc3c(N(C)C)c12.
What is the InChIKey of 2,4-bis[4,10-bis(dimethylamino)anthracen-1-yl]cyclobutane-1,3-diolate?
The InChIKey is UFTJYQQNOQPVJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42N4O2/c1-41(2)31-19-17-27(29-21-23-13-9-11-15-25(23)37(33(29)31)43(5)6)35-39(45)36(40(35)46)28-18-20-32(42(3)4)34-30(28)22-24-14-10-12-16-26(24)38(34)44(7)8/h9-22,35-36,39-40H,1-8H3/q-2.
What are the key properties of 2,4-bis[4,10-bis(dimethylamino)anthracen-1-yl]cyclobutane-1,3-diolate?
2,4-bis[4,10-bis(dimethylamino)anthracen-1-yl]cyclobutane-1,3-diolate has a molecular weight of 610.80 g/mol, XLogP of 5.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[4,10-bis(dimethylamino)anthracen-1-yl]cyclobutane-1,3-diolate is sourced from PubChem (CID 154619543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).