7,18-bis(6-amino-9,10-dioxoanthracen-2-yl)-7,18-diazaheptacyclo[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

C52H24N4O8 — CID 168865708

IUPAC7,18-bis(6-amino-9,10-dioxoanthracen-2-yl)-7,18-diazaheptacyclo[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
SMILESNc1ccc2c(c1)C(=O)c1ccc(N3C(=O)c4ccc5c6ccc7c8c(ccc(c9ccc(c4c59)C3=O)c86)C(=O)N(c3ccc4c(c3)C(=O)c3ccc(N)cc3C4=O)C7=O)cc1C2=O
InChIInChI=1S/C52H24N4O8/c53-21-1-5-29-37(17-21)45(57)31-7-3-23(19-39(31)47(29)59)55-49(61)33-13-9-25-27-11-15-35-44-36(16-12-28(42(27)44)26-10-14-34(50(55)62)43(33)41(25)26)52(64)56(51(35)63)24-4-8-32-40(20-24)48(60)30-6-2-22(54)18-38(30)46(32)58/h1-20H,53-54H2
InChIKeyAQQXZJFUSJCNOQ-UHFFFAOYSA-N
MW832.78 g/mol
LogP8.05
Rot. Bonds2

About 7,18-bis(6-amino-9,10-dioxoanthracen-2-yl)-7,18-diazaheptacyclo[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

7,18-bis(6-amino-9,10-dioxoanthracen-2-yl)-7,18-diazaheptacyclo[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 168865708) has the molecular formula C52H24N4O8 and a molecular weight of 832.78 g/mol. Its IUPAC name is 7,18-bis(6-amino-9,10-dioxoanthracen-2-yl)-7,18-diazaheptacyclo[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 Name7,18-bis(6-amino-9,10-dioxoanthracen-2-yl)-7,18-diazaheptacyclo[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 CID168865708
Molecular FormulaC52H24N4O8
Molecular Weight832.78 g/mol
Exact Mass832.16
IUPAC Name7,18-bis(6-amino-9,10-dioxoanthracen-2-yl)-7,18-diazaheptacyclo[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
SMILESNc1ccc2c(c1)C(=O)c1ccc(N3C(=O)c4ccc5c6ccc7c8c(ccc(c9ccc(c4c59)C3=O)c86)C(=O)N(c3ccc4c(c3)C(=O)c3ccc(N)cc3C4=O)C7=O)cc1C2=O
InChIInChI=1S/C52H24N4O8/c53-21-1-5-29-37(17-21)45(57)31-7-3-23(19-39(31)47(29)59)55-49(61)33-13-9-25-27-11-15-35-44-36(16-12-28(42(27)44)26-10-14-34(50(55)62)43(33)41(25)26)52(64)56(51(35)63)24-4-8-32-40(20-24)48(60)30-6-2-22(54)18-38(30)46(32)58/h1-20H,53-54H2
InChIKeyAQQXZJFUSJCNOQ-UHFFFAOYSA-N
XLogP8.05
TPSA195.08 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.78
LogP ≤ 58.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 7,18-bis(6-amino-9,10-dioxoanthracen-2-yl)-7,18-diazaheptacyclo[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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Frequently Asked Questions

What is the IUPAC name of 7,18-bis(6-amino-9,10-dioxoanthracen-2-yl)-7,18-diazaheptacyclo[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 7,18-bis(6-amino-9,10-dioxoanthracen-2-yl)-7,18-diazaheptacyclo[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 168865708) is 7,18-bis(6-amino-9,10-dioxoanthracen-2-yl)-7,18-diazaheptacyclo[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 7,18-bis(6-amino-9,10-dioxoanthracen-2-yl)-7,18-diazaheptacyclo[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 7,18-bis(6-amino-9,10-dioxoanthracen-2-yl)-7,18-diazaheptacyclo[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 Nc1ccc2c(c1)C(=O)c1ccc(N3C(=O)c4ccc5c6ccc7c8c(ccc(c9ccc(c4c59)C3=O)c86)C(=O)N(c3ccc4c(c3)C(=O)c3ccc(N)cc3C4=O)C7=O)cc1C2=O.
What is the InChIKey of 7,18-bis(6-amino-9,10-dioxoanthracen-2-yl)-7,18-diazaheptacyclo[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 AQQXZJFUSJCNOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H24N4O8/c53-21-1-5-29-37(17-21)45(57)31-7-3-23(19-39(31)47(29)59)55-49(61)33-13-9-25-27-11-15-35-44-36(16-12-28(42(27)44)26-10-14-34(50(55)62)43(33)41(25)26)52(64)56(51(35)63)24-4-8-32-40(20-24)48(60)30-6-2-22(54)18-38(30)46(32)58/h1-20H,53-54H2.
What are the key properties of 7,18-bis(6-amino-9,10-dioxoanthracen-2-yl)-7,18-diazaheptacyclo[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?
7,18-bis(6-amino-9,10-dioxoanthracen-2-yl)-7,18-diazaheptacyclo[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 832.78 g/mol, XLogP of 8.05, 2 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7,18-bis(6-amino-9,10-dioxoanthracen-2-yl)-7,18-diazaheptacyclo[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 168865708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).