bis(1,5-diamino-4,8-dihydroxy-2-(4-hydroxyphenyl)anthracene-9,10-dione);1,5-diamino-4,8-dihydroxy-2-(4-methoxyphenyl)anthracene-9,10-dione;1,5-diamino-2-[4-(2-ethoxyethoxy)phenyl]-4,8-dihydroxyanthracene-9,10-dione;ethane

C87H72N8O21 — CID 160640752

IUPACbis(1,5-diamino-4,8-dihydroxy-2-(4-hydroxyphenyl)anthracene-9,10-dione);1,5-diamino-4,8-dihydroxy-2-(4-methoxyphenyl)anthracene-9,10-dione;1,5-diamino-2-[4-(2-ethoxyethoxy)phenyl]-4,8-dihydroxyanthracene-9,10-dione;ethane
SMILESCC.CCOCCOc1ccc(-c2cc(O)c3c(c2N)C(=O)c2c(O)ccc(N)c2C3=O)cc1.COc1ccc(-c2cc(O)c3c(c2N)C(=O)c2c(O)ccc(N)c2C3=O)cc1.Nc1ccc(O)c2c1C(=O)c1c(O)cc(-c3ccc(O)cc3)c(N)c1C2=O.Nc1ccc(O)c2c1C(=O)c1c(O)cc(-c3ccc(O)cc3)c(N)c1C2=O
InChIInChI=1S/C24H22N2O6.C21H16N2O5.2C20H14N2O5.C2H6/c1-2-31-9-10-32-13-5-3-12(4-6-13)14-11-17(28)20-21(22(14)26)24(30)19-16(27)8-7-15(25)18(19)23(20)29;1-28-10-4-2-9(3-5-10)11-8-14(25)17-18(19(11)23)21(27)16-13(24)7-6-12(22)15(16)20(17)26;2*21-11-5-6-12(24)15-14(11)19(26)16-13(25)7-10(18(22)17(16)20(15)27)8-1-3-9(23)4-2-8;1-2/h3-8,11,27-28H,2,9-10,25-26H2,1H3;2-8,24-25H,22-23H2,1H3;2*1-7,23-25H,21-22H2;1-2H3
InChIKeyRJDGEVPFBGAPPB-UHFFFAOYSA-N
MW1565.57 g/mol
LogP11.68
Rot. Bonds10

About bis(1,5-diamino-4,8-dihydroxy-2-(4-hydroxyphenyl)anthracene-9,10-dione);1,5-diamino-4,8-dihydroxy-2-(4-methoxyphenyl)anthracene-9,10-dione;1,5-diamino-2-[4-(2-ethoxyethoxy)phenyl]-4,8-dihydroxyanthracene-9,10-dione;ethane

bis(1,5-diamino-4,8-dihydroxy-2-(4-hydroxyphenyl)anthracene-9,10-dione);1,5-diamino-4,8-dihydroxy-2-(4-methoxyphenyl)anthracene-9,10-dione;1,5-diamino-2-[4-(2-ethoxyethoxy)phenyl]-4,8-dihydroxyanthracene-9,10-dione;ethane (PubChem CID 160640752) has the molecular formula C87H72N8O21 and a molecular weight of 1565.57 g/mol. Its IUPAC name is bis(1,5-diamino-4,8-dihydroxy-2-(4-hydroxyphenyl)anthracene-9,10-dione);1,5-diamino-4,8-dihydroxy-2-(4-methoxyphenyl)anthracene-9,10-dione;1,5-diamino-2-[4-(2-ethoxyethoxy)phenyl]-4,8-dihydroxyanthracene-9,10-dione;ethane.

Molecular Properties

Compound Namebis(1,5-diamino-4,8-dihydroxy-2-(4-hydroxyphenyl)anthracene-9,10-dione);1,5-diamino-4,8-dihydroxy-2-(4-methoxyphenyl)anthracene-9,10-dione;1,5-diamino-2-[4-(2-ethoxyethoxy)phenyl]-4,8-dihydroxyanthracene-9,10-dione;ethane
PubChem CID160640752
Molecular FormulaC87H72N8O21
Molecular Weight1565.57 g/mol
Exact Mass1564.48
IUPAC Namebis(1,5-diamino-4,8-dihydroxy-2-(4-hydroxyphenyl)anthracene-9,10-dione);1,5-diamino-4,8-dihydroxy-2-(4-methoxyphenyl)anthracene-9,10-dione;1,5-diamino-2-[4-(2-ethoxyethoxy)phenyl]-4,8-dihydroxyanthracene-9,10-dione;ethane
SMILESCC.CCOCCOc1ccc(-c2cc(O)c3c(c2N)C(=O)c2c(O)ccc(N)c2C3=O)cc1.COc1ccc(-c2cc(O)c3c(c2N)C(=O)c2c(O)ccc(N)c2C3=O)cc1.Nc1ccc(O)c2c1C(=O)c1c(O)cc(-c3ccc(O)cc3)c(N)c1C2=O.Nc1ccc(O)c2c1C(=O)c1c(O)cc(-c3ccc(O)cc3)c(N)c1C2=O
InChIInChI=1S/C24H22N2O6.C21H16N2O5.2C20H14N2O5.C2H6/c1-2-31-9-10-32-13-5-3-12(4-6-13)14-11-17(28)20-21(22(14)26)24(30)19-16(27)8-7-15(25)18(19)23(20)29;1-28-10-4-2-9(3-5-10)11-8-14(25)17-18(19(11)23)21(27)16-13(24)7-6-12(22)15(16)20(17)26;2*21-11-5-6-12(24)15-14(11)19(26)16-13(25)7-10(18(22)17(16)20(15)27)8-1-3-9(23)4-2-8;1-2/h3-8,11,27-28H,2,9-10,25-26H2,1H3;2-8,24-25H,22-23H2,1H3;2*1-7,23-25H,21-22H2;1-2H3
InChIKeyRJDGEVPFBGAPPB-UHFFFAOYSA-N
XLogP11.68
TPSA574.71 Ų
H-Bond Donors18
H-Bond Acceptors29
Rotatable Bonds10
Heavy Atoms116
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001565.57
LogP ≤ 511.68
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze bis(1,5-diamino-4,8-dihydroxy-2-(4-hydroxyphenyl)anthracene-9,10-dione);1,5-diamino-4,8-dihydroxy-2-(4-methoxyphenyl)anthracene-9,10-dione;1,5-diamino-2-[4-(2-ethoxyethoxy)phenyl]-4,8-dihydroxyanthracene-9,10-dione;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(1,5-diamino-4,8-dihydroxy-2-(4-hydroxyphenyl)anthracene-9,10-dione);1,5-diamino-4,8-dihydroxy-2-(4-methoxyphenyl)anthracene-9,10-dione;1,5-diamino-2-[4-(2-ethoxyethoxy)phenyl]-4,8-dihydroxyanthracene-9,10-dione;ethane?
The IUPAC name of bis(1,5-diamino-4,8-dihydroxy-2-(4-hydroxyphenyl)anthracene-9,10-dione);1,5-diamino-4,8-dihydroxy-2-(4-methoxyphenyl)anthracene-9,10-dione;1,5-diamino-2-[4-(2-ethoxyethoxy)phenyl]-4,8-dihydroxyanthracene-9,10-dione;ethane (CID 160640752) is bis(1,5-diamino-4,8-dihydroxy-2-(4-hydroxyphenyl)anthracene-9,10-dione);1,5-diamino-4,8-dihydroxy-2-(4-methoxyphenyl)anthracene-9,10-dione;1,5-diamino-2-[4-(2-ethoxyethoxy)phenyl]-4,8-dihydroxyanthracene-9,10-dione;ethane.
What is the SMILES notation for bis(1,5-diamino-4,8-dihydroxy-2-(4-hydroxyphenyl)anthracene-9,10-dione);1,5-diamino-4,8-dihydroxy-2-(4-methoxyphenyl)anthracene-9,10-dione;1,5-diamino-2-[4-(2-ethoxyethoxy)phenyl]-4,8-dihydroxyanthracene-9,10-dione;ethane?
The canonical SMILES for bis(1,5-diamino-4,8-dihydroxy-2-(4-hydroxyphenyl)anthracene-9,10-dione);1,5-diamino-4,8-dihydroxy-2-(4-methoxyphenyl)anthracene-9,10-dione;1,5-diamino-2-[4-(2-ethoxyethoxy)phenyl]-4,8-dihydroxyanthracene-9,10-dione;ethane is CC.CCOCCOc1ccc(-c2cc(O)c3c(c2N)C(=O)c2c(O)ccc(N)c2C3=O)cc1.COc1ccc(-c2cc(O)c3c(c2N)C(=O)c2c(O)ccc(N)c2C3=O)cc1.Nc1ccc(O)c2c1C(=O)c1c(O)cc(-c3ccc(O)cc3)c(N)c1C2=O.Nc1ccc(O)c2c1C(=O)c1c(O)cc(-c3ccc(O)cc3)c(N)c1C2=O.
What is the InChIKey of bis(1,5-diamino-4,8-dihydroxy-2-(4-hydroxyphenyl)anthracene-9,10-dione);1,5-diamino-4,8-dihydroxy-2-(4-methoxyphenyl)anthracene-9,10-dione;1,5-diamino-2-[4-(2-ethoxyethoxy)phenyl]-4,8-dihydroxyanthracene-9,10-dione;ethane?
The InChIKey is RJDGEVPFBGAPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O6.C21H16N2O5.2C20H14N2O5.C2H6/c1-2-31-9-10-32-13-5-3-12(4-6-13)14-11-17(28)20-21(22(14)26)24(30)19-16(27)8-7-15(25)18(19)23(20)29;1-28-10-4-2-9(3-5-10)11-8-14(25)17-18(19(11)23)21(27)16-13(24)7-6-12(22)15(16)20(17)26;2*21-11-5-6-12(24)15-14(11)19(26)16-13(25)7-10(18(22)17(16)20(15)27)8-1-3-9(23)4-2-8;1-2/h3-8,11,27-28H,2,9-10,25-26H2,1H3;2-8,24-25H,22-23H2,1H3;2*1-7,23-25H,21-22H2;1-2H3.
What are the key properties of bis(1,5-diamino-4,8-dihydroxy-2-(4-hydroxyphenyl)anthracene-9,10-dione);1,5-diamino-4,8-dihydroxy-2-(4-methoxyphenyl)anthracene-9,10-dione;1,5-diamino-2-[4-(2-ethoxyethoxy)phenyl]-4,8-dihydroxyanthracene-9,10-dione;ethane?
bis(1,5-diamino-4,8-dihydroxy-2-(4-hydroxyphenyl)anthracene-9,10-dione);1,5-diamino-4,8-dihydroxy-2-(4-methoxyphenyl)anthracene-9,10-dione;1,5-diamino-2-[4-(2-ethoxyethoxy)phenyl]-4,8-dihydroxyanthracene-9,10-dione;ethane has a molecular weight of 1565.57 g/mol, XLogP of 11.68, 10 rotatable bonds, 18 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,5-diamino-4,8-dihydroxy-2-(4-hydroxyphenyl)anthracene-9,10-dione);1,5-diamino-4,8-dihydroxy-2-(4-methoxyphenyl)anthracene-9,10-dione;1,5-diamino-2-[4-(2-ethoxyethoxy)phenyl]-4,8-dihydroxyanthracene-9,10-dione;ethane is sourced from PubChem (CID 160640752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).