2,4-bis[1,8-diamino-4,5,10-tris(dimethylamino)anthracen-9-yl]cyclobutane-1,3-diolate

C44H56N10O2-2 — CID 154619505

IUPAC2,4-bis[1,8-diamino-4,5,10-tris(dimethylamino)anthracen-9-yl]cyclobutane-1,3-diolate
SMILESCN(C)c1ccc(N)c2c(C3C([O-])C(c4c5c(N)ccc(N(C)C)c5c(N(C)C)c5c(N(C)C)ccc(N)c45)C3[O-])c3c(N)ccc(N(C)C)c3c(N(C)C)c12
InChIInChI=1S/C44H56N10O2/c1-49(2)25-17-13-21(45)29-33(25)41(53(9)10)34-26(50(3)4)18-14-22(46)30(34)37(29)39-43(55)40(44(39)56)38-31-23(47)15-19-27(51(5)6)35(31)42(54(11)12)36-28(52(7)8)20-16-24(48)32(36)38/h13-20,39-40,43-44H,45-48H2,1-12H3/q-2
InChIKeyNVWJPGAGZBELHX-UHFFFAOYSA-N
MW757.00 g/mol
LogP4.36
Rot. Bonds8

About 2,4-bis[1,8-diamino-4,5,10-tris(dimethylamino)anthracen-9-yl]cyclobutane-1,3-diolate

2,4-bis[1,8-diamino-4,5,10-tris(dimethylamino)anthracen-9-yl]cyclobutane-1,3-diolate (PubChem CID 154619505) has the molecular formula C44H56N10O2-2 and a molecular weight of 757.00 g/mol. Its IUPAC name is 2,4-bis[1,8-diamino-4,5,10-tris(dimethylamino)anthracen-9-yl]cyclobutane-1,3-diolate.

Molecular Properties

Compound Name2,4-bis[1,8-diamino-4,5,10-tris(dimethylamino)anthracen-9-yl]cyclobutane-1,3-diolate
PubChem CID154619505
Molecular FormulaC44H56N10O2-2
Molecular Weight757.00 g/mol
Exact Mass756.46
IUPAC Name2,4-bis[1,8-diamino-4,5,10-tris(dimethylamino)anthracen-9-yl]cyclobutane-1,3-diolate
SMILESCN(C)c1ccc(N)c2c(C3C([O-])C(c4c5c(N)ccc(N(C)C)c5c(N(C)C)c5c(N(C)C)ccc(N)c45)C3[O-])c3c(N)ccc(N(C)C)c3c(N(C)C)c12
InChIInChI=1S/C44H56N10O2/c1-49(2)25-17-13-21(45)29-33(25)41(53(9)10)34-26(50(3)4)18-14-22(46)30(34)37(29)39-43(55)40(44(39)56)38-31-23(47)15-19-27(51(5)6)35(31)42(54(11)12)36-28(52(7)8)20-16-24(48)32(36)38/h13-20,39-40,43-44H,45-48H2,1-12H3/q-2
InChIKeyNVWJPGAGZBELHX-UHFFFAOYSA-N
XLogP4.36
TPSA169.64 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.00
LogP ≤ 54.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis[1,8-diamino-4,5,10-tris(dimethylamino)anthracen-9-yl]cyclobutane-1,3-diolate?
The IUPAC name of 2,4-bis[1,8-diamino-4,5,10-tris(dimethylamino)anthracen-9-yl]cyclobutane-1,3-diolate (CID 154619505) is 2,4-bis[1,8-diamino-4,5,10-tris(dimethylamino)anthracen-9-yl]cyclobutane-1,3-diolate.
What is the SMILES notation for 2,4-bis[1,8-diamino-4,5,10-tris(dimethylamino)anthracen-9-yl]cyclobutane-1,3-diolate?
The canonical SMILES for 2,4-bis[1,8-diamino-4,5,10-tris(dimethylamino)anthracen-9-yl]cyclobutane-1,3-diolate is CN(C)c1ccc(N)c2c(C3C([O-])C(c4c5c(N)ccc(N(C)C)c5c(N(C)C)c5c(N(C)C)ccc(N)c45)C3[O-])c3c(N)ccc(N(C)C)c3c(N(C)C)c12.
What is the InChIKey of 2,4-bis[1,8-diamino-4,5,10-tris(dimethylamino)anthracen-9-yl]cyclobutane-1,3-diolate?
The InChIKey is NVWJPGAGZBELHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H56N10O2/c1-49(2)25-17-13-21(45)29-33(25)41(53(9)10)34-26(50(3)4)18-14-22(46)30(34)37(29)39-43(55)40(44(39)56)38-31-23(47)15-19-27(51(5)6)35(31)42(54(11)12)36-28(52(7)8)20-16-24(48)32(36)38/h13-20,39-40,43-44H,45-48H2,1-12H3/q-2.
What are the key properties of 2,4-bis[1,8-diamino-4,5,10-tris(dimethylamino)anthracen-9-yl]cyclobutane-1,3-diolate?
2,4-bis[1,8-diamino-4,5,10-tris(dimethylamino)anthracen-9-yl]cyclobutane-1,3-diolate has a molecular weight of 757.00 g/mol, XLogP of 4.36, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[1,8-diamino-4,5,10-tris(dimethylamino)anthracen-9-yl]cyclobutane-1,3-diolate is sourced from PubChem (CID 154619505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).