CID 163742404

C76H73BMnN10NaO21 — CID 163742404

IUPAC—
SMILESCC(=O)OOC(C)=O.Cc1ccc(-c2ncc(C=O)o2)cc1.Cc1ccc(-c2ncc(C=O)o2)cc1.Cc1ccc(-c2ncc(CNc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)o2)cc1.Cc1ccc(-c2ncc(CO)o2)cc1.Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.O=[Mn]=O.[B-]OC(C)=O.[Na+]
InChIInChI=1S/C24H22N4O4.C13H13N3O3.C11H11NO2.2C11H9NO2.C4H6O4.C2H3BO2.Mn.Na.2O/c1-14-5-7-15(8-6-14)23-26-12-16(32-23)11-25-19-4-2-3-17-18(19)13-28(24(17)31)20-9-10-21(29)27-22(20)30;14-9-3-1-2-7-8(9)6-16(13(7)19)10-4-5-11(17)15-12(10)18;3*1-8-2-4-9(5-3-8)11-12-6-10(7-13)14-11;1-3(5)7-8-4(2)6;1-2(4)5-3;;;;/h2-8,12,20,25H,9-11,13H2,1H3,(H,27,29,30);1-3,10H,4-6,14H2,(H,15,17,18);2-6,13H,7H2,1H3;2*2-7H,1H3;1-2H3;1H3;;;;/q;;;;;;-1;;+1;;
InChIKeyVJEVGDRKHQKIDU-UHFFFAOYSA-N
MW1551.21 g/mol
LogP6.54
Rot. Bonds12

About CID 163742404

CID 163742404 (PubChem CID 163742404) has the molecular formula C76H73BMnN10NaO21 and a molecular weight of 1551.21 g/mol.

Molecular Properties

Compound NameCID 163742404
PubChem CID163742404
Molecular FormulaC76H73BMnN10NaO21
Molecular Weight1551.21 g/mol
Exact Mass1550.43
IUPAC Name—
SMILESCC(=O)OOC(C)=O.Cc1ccc(-c2ncc(C=O)o2)cc1.Cc1ccc(-c2ncc(C=O)o2)cc1.Cc1ccc(-c2ncc(CNc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)o2)cc1.Cc1ccc(-c2ncc(CO)o2)cc1.Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.O=[Mn]=O.[B-]OC(C)=O.[Na+]
InChIInChI=1S/C24H22N4O4.C13H13N3O3.C11H11NO2.2C11H9NO2.C4H6O4.C2H3BO2.Mn.Na.2O/c1-14-5-7-15(8-6-14)23-26-12-16(32-23)11-25-19-4-2-3-17-18(19)13-28(24(17)31)20-9-10-21(29)27-22(20)30;14-9-3-1-2-7-8(9)6-16(13(7)19)10-4-5-11(17)15-12(10)18;3*1-8-2-4-9(5-3-8)11-12-6-10(7-13)14-11;1-3(5)7-8-4(2)6;1-2(4)5-3;;;;/h2-8,12,20,25H,9-11,13H2,1H3,(H,27,29,30);1-3,10H,4-6,14H2,(H,15,17,18);2-6,13H,7H2,1H3;2*2-7H,1H3;1-2H3;1H3;;;;/q;;;;;;-1;;+1;;
InChIKeyVJEVGDRKHQKIDU-UHFFFAOYSA-N
XLogP6.54
TPSA442.54 Ų
H-Bond Donors5
H-Bond Acceptors27
Rotatable Bonds12
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001551.21
LogP ≤ 56.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 163742404?
The IUPAC name of CID 163742404 (CID 163742404) is not available.
What is the SMILES notation for CID 163742404?
The canonical SMILES for CID 163742404 is CC(=O)OOC(C)=O.Cc1ccc(-c2ncc(C=O)o2)cc1.Cc1ccc(-c2ncc(C=O)o2)cc1.Cc1ccc(-c2ncc(CNc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)o2)cc1.Cc1ccc(-c2ncc(CO)o2)cc1.Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.O=[Mn]=O.[B-]OC(C)=O.[Na+].
What is the InChIKey of CID 163742404?
The InChIKey is VJEVGDRKHQKIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O4.C13H13N3O3.C11H11NO2.2C11H9NO2.C4H6O4.C2H3BO2.Mn.Na.2O/c1-14-5-7-15(8-6-14)23-26-12-16(32-23)11-25-19-4-2-3-17-18(19)13-28(24(17)31)20-9-10-21(29)27-22(20)30;14-9-3-1-2-7-8(9)6-16(13(7)19)10-4-5-11(17)15-12(10)18;3*1-8-2-4-9(5-3-8)11-12-6-10(7-13)14-11;1-3(5)7-8-4(2)6;1-2(4)5-3;;;;/h2-8,12,20,25H,9-11,13H2,1H3,(H,27,29,30);1-3,10H,4-6,14H2,(H,15,17,18);2-6,13H,7H2,1H3;2*2-7H,1H3;1-2H3;1H3;;;;/q;;;;;;-1;;+1;;.
What are the key properties of CID 163742404?
CID 163742404 has a molecular weight of 1551.21 g/mol, XLogP of 6.54, 12 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163742404 is sourced from PubChem (CID 163742404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).