CID 158522712

C81H79BK2LiN12O26 — CID 158522712

IUPAC—
SMILESC.C.C.C1CCOC1.CCO.COC(=O)c1ccc2[nH]cc(-c3c[nH]c4ccc([N+](=O)[O-])cc34)c2c1.COC(=O)c1ccc2[nH]cc(C3(O)C(=O)Nc4ccc([N+](=O)[O-])cc43)c2c1.COC(=O)c1ccc2[nH]ccc2c1.O=C(O)c1ccc2[nH]cc(-c3c[nH]c4ccc([N+](=O)[O-])cc34)c2c1.O=C1Nc2ccc([N+](=O)[O-])cc2C1=O.O=CO[O-].[B].[H-].[K+].[K+].[Li+].[OH-]
InChIInChI=1S/C18H13N3O6.C18H13N3O4.C17H11N3O4.C10H9NO2.C8H4N2O4.C4H8O.C2H6O.CH2O3.3CH4.B.2K.Li.H2O.H/c1-27-16(22)9-2-4-14-11(6-9)13(8-19-14)18(24)12-7-10(21(25)26)3-5-15(12)20-17(18)23;1-25-18(22)10-2-4-16-12(6-10)14(8-19-16)15-9-20-17-5-3-11(21(23)24)7-13(15)17;21-17(22)9-1-3-15-11(5-9)13(7-18-15)14-8-19-16-4-2-10(20(23)24)6-12(14)16;1-13-10(12)8-2-3-9-7(6-8)4-5-11-9;11-7-5-3-4(10(13)14)1-2-6(5)9-8(7)12;1-2-4-5-3-1;1-2-3;2-1-4-3;;;;;;;;;/h2-8,19,24H,1H3,(H,20,23);2-9,19-20H,1H3;1-8,18-19H,(H,21,22);2-6,11H,1H3;1-3H,(H,9,11,12);1-4H2;3H,2H2,1H3;1,3H;3*1H4;;;;;1H2;/q;;;;;;;;;;;;3*+1;;-1/p-2
InChIKeyVYMLIPXSUNIXKX-UHFFFAOYSA-L
MW1732.53 g/mol
LogP4.37
Rot. Bonds12

About CID 158522712

CID 158522712 (PubChem CID 158522712) has the molecular formula C81H79BK2LiN12O26 and a molecular weight of 1732.53 g/mol.

Molecular Properties

Compound NameCID 158522712
PubChem CID158522712
Molecular FormulaC81H79BK2LiN12O26
Molecular Weight1732.53 g/mol
Exact Mass1731.48
IUPAC Name—
SMILESC.C.C.C1CCOC1.CCO.COC(=O)c1ccc2[nH]cc(-c3c[nH]c4ccc([N+](=O)[O-])cc34)c2c1.COC(=O)c1ccc2[nH]cc(C3(O)C(=O)Nc4ccc([N+](=O)[O-])cc43)c2c1.COC(=O)c1ccc2[nH]ccc2c1.O=C(O)c1ccc2[nH]cc(-c3c[nH]c4ccc([N+](=O)[O-])cc34)c2c1.O=C1Nc2ccc([N+](=O)[O-])cc2C1=O.O=CO[O-].[B].[H-].[K+].[K+].[Li+].[OH-]
InChIInChI=1S/C18H13N3O6.C18H13N3O4.C17H11N3O4.C10H9NO2.C8H4N2O4.C4H8O.C2H6O.CH2O3.3CH4.B.2K.Li.H2O.H/c1-27-16(22)9-2-4-14-11(6-9)13(8-19-14)18(24)12-7-10(21(25)26)3-5-15(12)20-17(18)23;1-25-18(22)10-2-4-16-12(6-10)14(8-19-16)15-9-20-17-5-3-11(21(23)24)7-13(15)17;21-17(22)9-1-3-15-11(5-9)13(7-18-15)14-8-19-16-4-2-10(20(23)24)6-12(14)16;1-13-10(12)8-2-3-9-7(6-8)4-5-11-9;11-7-5-3-4(10(13)14)1-2-6(5)9-8(7)12;1-2-4-5-3-1;1-2-3;2-1-4-3;;;;;;;;;/h2-8,19,24H,1H3,(H,20,23);2-9,19-20H,1H3;1-8,18-19H,(H,21,22);2-6,11H,1H3;1-3H,(H,9,11,12);1-4H2;3H,2H2,1H3;1,3H;3*1H4;;;;;1H2;/q;;;;;;;;;;;;3*+1;;-1/p-2
InChIKeyVYMLIPXSUNIXKX-UHFFFAOYSA-L
XLogP4.37
TPSA587.82 Ų
H-Bond Donors11
H-Bond Acceptors25
Rotatable Bonds12
Heavy Atoms123
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001732.53
LogP ≤ 54.37
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158522712?
The IUPAC name of CID 158522712 (CID 158522712) is not available.
What is the SMILES notation for CID 158522712?
The canonical SMILES for CID 158522712 is C.C.C.C1CCOC1.CCO.COC(=O)c1ccc2[nH]cc(-c3c[nH]c4ccc([N+](=O)[O-])cc34)c2c1.COC(=O)c1ccc2[nH]cc(C3(O)C(=O)Nc4ccc([N+](=O)[O-])cc43)c2c1.COC(=O)c1ccc2[nH]ccc2c1.O=C(O)c1ccc2[nH]cc(-c3c[nH]c4ccc([N+](=O)[O-])cc34)c2c1.O=C1Nc2ccc([N+](=O)[O-])cc2C1=O.O=CO[O-].[B].[H-].[K+].[K+].[Li+].[OH-].
What is the InChIKey of CID 158522712?
The InChIKey is VYMLIPXSUNIXKX-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H13N3O6.C18H13N3O4.C17H11N3O4.C10H9NO2.C8H4N2O4.C4H8O.C2H6O.CH2O3.3CH4.B.2K.Li.H2O.H/c1-27-16(22)9-2-4-14-11(6-9)13(8-19-14)18(24)12-7-10(21(25)26)3-5-15(12)20-17(18)23;1-25-18(22)10-2-4-16-12(6-10)14(8-19-16)15-9-20-17-5-3-11(21(23)24)7-13(15)17;21-17(22)9-1-3-15-11(5-9)13(7-18-15)14-8-19-16-4-2-10(20(23)24)6-12(14)16;1-13-10(12)8-2-3-9-7(6-8)4-5-11-9;11-7-5-3-4(10(13)14)1-2-6(5)9-8(7)12;1-2-4-5-3-1;1-2-3;2-1-4-3;;;;;;;;;/h2-8,19,24H,1H3,(H,20,23);2-9,19-20H,1H3;1-8,18-19H,(H,21,22);2-6,11H,1H3;1-3H,(H,9,11,12);1-4H2;3H,2H2,1H3;1,3H;3*1H4;;;;;1H2;/q;;;;;;;;;;;;3*+1;;-1/p-2.
What are the key properties of CID 158522712?
CID 158522712 has a molecular weight of 1732.53 g/mol, XLogP of 4.37, 12 rotatable bonds, 11 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158522712 is sourced from PubChem (CID 158522712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).