1-amino-4-(4-amino-9,10-dioxoanthracen-1-yl)anthracene-9,10-dione;7-azaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone

C53H27N3O8 — CID 91496752

IUPAC1-amino-4-(4-amino-9,10-dioxoanthracen-1-yl)anthracene-9,10-dione;7-azaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
SMILESNc1ccc(-c2ccc(N)c3c2C(=O)c2ccccc2C3=O)c2c1C(=O)c1ccccc1C2=O.O=C1CC(=O)c2ccc3c4ccc5c6c(ccc(c7ccc1c2c73)c64)C(=O)NC5=O
InChIInChI=1S/C28H16N2O4.C25H11NO4/c29-19-11-9-13(21-23(19)27(33)17-7-3-1-5-15(17)25(21)31)14-10-12-20(30)24-22(14)26(32)16-6-2-4-8-18(16)28(24)34;27-18-9-19(28)15-6-2-11-13-4-8-17-23-16(24(29)26-25(17)30)7-3-12(21(13)23)10-1-5-14(18)22(15)20(10)11/h1-12H,29-30H2;1-8H,9H2,(H,26,29,30)
InChIKeyZXOVCSKZGUPCLF-UHFFFAOYSA-N
MW833.81 g/mol
LogP8.46
Rot. Bonds1

About 1-amino-4-(4-amino-9,10-dioxoanthracen-1-yl)anthracene-9,10-dione;7-azaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone

1-amino-4-(4-amino-9,10-dioxoanthracen-1-yl)anthracene-9,10-dione;7-azaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone (PubChem CID 91496752) has the molecular formula C53H27N3O8 and a molecular weight of 833.81 g/mol. Its IUPAC name is 1-amino-4-(4-amino-9,10-dioxoanthracen-1-yl)anthracene-9,10-dione;7-azaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone.

Molecular Properties

Compound Name1-amino-4-(4-amino-9,10-dioxoanthracen-1-yl)anthracene-9,10-dione;7-azaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
PubChem CID91496752
Molecular FormulaC53H27N3O8
Molecular Weight833.81 g/mol
Exact Mass833.18
IUPAC Name1-amino-4-(4-amino-9,10-dioxoanthracen-1-yl)anthracene-9,10-dione;7-azaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
SMILESNc1ccc(-c2ccc(N)c3c2C(=O)c2ccccc2C3=O)c2c1C(=O)c1ccccc1C2=O.O=C1CC(=O)c2ccc3c4ccc5c6c(ccc(c7ccc1c2c73)c64)C(=O)NC5=O
InChIInChI=1S/C28H16N2O4.C25H11NO4/c29-19-11-9-13(21-23(19)27(33)17-7-3-1-5-15(17)25(21)31)14-10-12-20(30)24-22(14)26(32)16-6-2-4-8-18(16)28(24)34;27-18-9-19(28)15-6-2-11-13-4-8-17-23-16(24(29)26-25(17)30)7-3-12(21(13)23)10-1-5-14(18)22(15)20(10)11/h1-12H,29-30H2;1-8H,9H2,(H,26,29,30)
InChIKeyZXOVCSKZGUPCLF-UHFFFAOYSA-N
XLogP8.46
TPSA200.63 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.81
LogP ≤ 58.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 1-amino-4-(4-amino-9,10-dioxoanthracen-1-yl)anthracene-9,10-dione;7-azaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone with MolForge

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Related Compounds

heptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;methane
CID 159145552
1-(4-amino-9,10-dioxoanthracen-1-yl)-4-methylanthracene-9,10-dione;ethane
CID 90789335
4-amino-1-(4-amino-9,10-dioxoanthracen-1-yl)-7,8,9,10-tetrahydro-6H-cyclohepta[b]naphthalene-5,11-dione
CID 163979453
7-oxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 21133094
nonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(31),2,4,6,8,10,13,15,17,19,22,24,26,28(32),29,33-hexadecaene-12,21-dione
CID 8317
2-amino-6-(4-amino-9,10-dioxoanthracen-1-yl)benzoic acid
CID 154123925
30-aminononacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2,4,6,8,10,13,15,17(31),18,20(32),22,24,26,28,33-hexadecaene-12,21-dione
CID 5464121
5-aminoisoquinoline-1,3,4-trione
CID 163708538
4-(2-aminophenyl)benzo[de]isoquinoline-1,3-dione
CID 68917144
1-amino-4-thiophen-2-ylanthracene-9,10-dione
CID 22278036
lithium isoindole-1,3-dione
CID 18764300
15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2(23),3,5,7,9,11,13,18(22),19-decaene-5,7-dicarboxamide
CID 56634308

Frequently Asked Questions

What is the IUPAC name of 1-amino-4-(4-amino-9,10-dioxoanthracen-1-yl)anthracene-9,10-dione;7-azaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?
The IUPAC name of 1-amino-4-(4-amino-9,10-dioxoanthracen-1-yl)anthracene-9,10-dione;7-azaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone (CID 91496752) is 1-amino-4-(4-amino-9,10-dioxoanthracen-1-yl)anthracene-9,10-dione;7-azaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone.
What is the SMILES notation for 1-amino-4-(4-amino-9,10-dioxoanthracen-1-yl)anthracene-9,10-dione;7-azaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?
The canonical SMILES for 1-amino-4-(4-amino-9,10-dioxoanthracen-1-yl)anthracene-9,10-dione;7-azaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone is Nc1ccc(-c2ccc(N)c3c2C(=O)c2ccccc2C3=O)c2c1C(=O)c1ccccc1C2=O.O=C1CC(=O)c2ccc3c4ccc5c6c(ccc(c7ccc1c2c73)c64)C(=O)NC5=O.
What is the InChIKey of 1-amino-4-(4-amino-9,10-dioxoanthracen-1-yl)anthracene-9,10-dione;7-azaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?
The InChIKey is ZXOVCSKZGUPCLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16N2O4.C25H11NO4/c29-19-11-9-13(21-23(19)27(33)17-7-3-1-5-15(17)25(21)31)14-10-12-20(30)24-22(14)26(32)16-6-2-4-8-18(16)28(24)34;27-18-9-19(28)15-6-2-11-13-4-8-17-23-16(24(29)26-25(17)30)7-3-12(21(13)23)10-1-5-14(18)22(15)20(10)11/h1-12H,29-30H2;1-8H,9H2,(H,26,29,30).
What are the key properties of 1-amino-4-(4-amino-9,10-dioxoanthracen-1-yl)anthracene-9,10-dione;7-azaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?
1-amino-4-(4-amino-9,10-dioxoanthracen-1-yl)anthracene-9,10-dione;7-azaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone has a molecular weight of 833.81 g/mol, XLogP of 8.46, 1 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-(4-amino-9,10-dioxoanthracen-1-yl)anthracene-9,10-dione;7-azaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone is sourced from PubChem (CID 91496752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).