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

C44H54N8O4-2 — CID 154619735

IUPAC2-[1,8-diamino-4,5,10-tris(dimethylamino)anthracen-9-yl]-4-[4,5,10-tris(dimethylamino)-1,8-dihydroxyanthracen-9-yl]cyclobutane-1,3-diolate
SMILESCN(C)c1ccc(N)c2c(C3C([O-])C(c4c5c(O)ccc(N(C)C)c5c(N(C)C)c5c(N(C)C)ccc(O)c45)C3[O-])c3c(N)ccc(N(C)C)c3c(N(C)C)c12
InChIInChI=1S/C44H54N8O4/c1-47(2)23-15-13-21(45)29-31(23)41(51(9)10)32-24(48(3)4)16-14-22(46)30(32)37(29)39-43(55)40(44(39)56)38-35-27(53)19-17-25(49(5)6)33(35)42(52(11)12)34-26(50(7)8)18-20-28(54)36(34)38/h13-20,39-40,43-44,53-54H,45-46H2,1-12H3/q-2
InChIKeyKTHNLTBGHXKYIE-UHFFFAOYSA-N
MW758.97 g/mol
LogP4.61
Rot. Bonds8

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

2-[1,8-diamino-4,5,10-tris(dimethylamino)anthracen-9-yl]-4-[4,5,10-tris(dimethylamino)-1,8-dihydroxyanthracen-9-yl]cyclobutane-1,3-diolate (PubChem CID 154619735) has the molecular formula C44H54N8O4-2 and a molecular weight of 758.97 g/mol. Its IUPAC name is 2-[1,8-diamino-4,5,10-tris(dimethylamino)anthracen-9-yl]-4-[4,5,10-tris(dimethylamino)-1,8-dihydroxyanthracen-9-yl]cyclobutane-1,3-diolate.

Molecular Properties

Compound Name2-[1,8-diamino-4,5,10-tris(dimethylamino)anthracen-9-yl]-4-[4,5,10-tris(dimethylamino)-1,8-dihydroxyanthracen-9-yl]cyclobutane-1,3-diolate
PubChem CID154619735
Molecular FormulaC44H54N8O4-2
Molecular Weight758.97 g/mol
Exact Mass758.43
IUPAC Name2-[1,8-diamino-4,5,10-tris(dimethylamino)anthracen-9-yl]-4-[4,5,10-tris(dimethylamino)-1,8-dihydroxyanthracen-9-yl]cyclobutane-1,3-diolate
SMILESCN(C)c1ccc(N)c2c(C3C([O-])C(c4c5c(O)ccc(N(C)C)c5c(N(C)C)c5c(N(C)C)ccc(O)c45)C3[O-])c3c(N)ccc(N(C)C)c3c(N(C)C)c12
InChIInChI=1S/C44H54N8O4/c1-47(2)23-15-13-21(45)29-31(23)41(51(9)10)32-24(48(3)4)16-14-22(46)30(32)37(29)39-43(55)40(44(39)56)38-35-27(53)19-17-25(49(5)6)33(35)42(52(11)12)34-26(50(7)8)18-20-28(54)36(34)38/h13-20,39-40,43-44,53-54H,45-46H2,1-12H3/q-2
InChIKeyKTHNLTBGHXKYIE-UHFFFAOYSA-N
XLogP4.61
TPSA158.06 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.97
LogP ≤ 54.61
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-[1,8-diamino-4,5,10-tris(dimethylamino)anthracen-9-yl]-4-[4,5,10-tris(dimethylamino)-1,8-dihydroxyanthracen-9-yl]cyclobutane-1,3-diolate?
The IUPAC name of 2-[1,8-diamino-4,5,10-tris(dimethylamino)anthracen-9-yl]-4-[4,5,10-tris(dimethylamino)-1,8-dihydroxyanthracen-9-yl]cyclobutane-1,3-diolate (CID 154619735) is 2-[1,8-diamino-4,5,10-tris(dimethylamino)anthracen-9-yl]-4-[4,5,10-tris(dimethylamino)-1,8-dihydroxyanthracen-9-yl]cyclobutane-1,3-diolate.
What is the SMILES notation for 2-[1,8-diamino-4,5,10-tris(dimethylamino)anthracen-9-yl]-4-[4,5,10-tris(dimethylamino)-1,8-dihydroxyanthracen-9-yl]cyclobutane-1,3-diolate?
The canonical SMILES for 2-[1,8-diamino-4,5,10-tris(dimethylamino)anthracen-9-yl]-4-[4,5,10-tris(dimethylamino)-1,8-dihydroxyanthracen-9-yl]cyclobutane-1,3-diolate is CN(C)c1ccc(N)c2c(C3C([O-])C(c4c5c(O)ccc(N(C)C)c5c(N(C)C)c5c(N(C)C)ccc(O)c45)C3[O-])c3c(N)ccc(N(C)C)c3c(N(C)C)c12.
What is the InChIKey of 2-[1,8-diamino-4,5,10-tris(dimethylamino)anthracen-9-yl]-4-[4,5,10-tris(dimethylamino)-1,8-dihydroxyanthracen-9-yl]cyclobutane-1,3-diolate?
The InChIKey is KTHNLTBGHXKYIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H54N8O4/c1-47(2)23-15-13-21(45)29-31(23)41(51(9)10)32-24(48(3)4)16-14-22(46)30(32)37(29)39-43(55)40(44(39)56)38-35-27(53)19-17-25(49(5)6)33(35)42(52(11)12)34-26(50(7)8)18-20-28(54)36(34)38/h13-20,39-40,43-44,53-54H,45-46H2,1-12H3/q-2.
What are the key properties of 2-[1,8-diamino-4,5,10-tris(dimethylamino)anthracen-9-yl]-4-[4,5,10-tris(dimethylamino)-1,8-dihydroxyanthracen-9-yl]cyclobutane-1,3-diolate?
2-[1,8-diamino-4,5,10-tris(dimethylamino)anthracen-9-yl]-4-[4,5,10-tris(dimethylamino)-1,8-dihydroxyanthracen-9-yl]cyclobutane-1,3-diolate has a molecular weight of 758.97 g/mol, XLogP of 4.61, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,8-diamino-4,5,10-tris(dimethylamino)anthracen-9-yl]-4-[4,5,10-tris(dimethylamino)-1,8-dihydroxyanthracen-9-yl]cyclobutane-1,3-diolate is sourced from PubChem (CID 154619735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).