CID 158408380

C81H79BK2LiN12O26 — CID 158408380

About CID 158408380

CID 158408380 (PubChem CID 158408380) has the molecular formula C81H79BK2LiN12O26 and a molecular weight of 1732.53 g/mol.

Molecular Properties

• Compound Name: CID 158408380
• PubChem CID: 158408380
• Molecular Formula: C81H79BK2LiN12O26
• Molecular Weight: 1732.53 g/mol
• Exact Mass: 1731.48
• IUPAC Name: —
• SMILES: C.C.C.C1CCOC1.CC(=O)Oc1ccc2cc[nH]c2c1.CCO.COC(=O)c1ccc2c(-c3c[nH]c4ccc([N+](=O)[O-])cc34)c[nH]c2c1.COC(=O)c1ccc2c(C3(O)C(=O)Nc4ccc([N+](=O)[O-])cc43)c[nH]c2c1.O=C(O)c1ccc2c(-c3c[nH]c4ccc([N+](=O)[O-])cc34)c[nH]c2c1.O=C1Nc2ccc([N+](=O)[O-])cc2C1=O.O=CO[O-].[B].[H-].[K+].[K+].[Li+].[OH-]
• InChI: InChI=1S/C18H13N3O6.C18H13N3O4.C17H11N3O4.C10H9NO2.C8H4N2O4.C4H8O.C2H6O.CH2O3.3CH4.B.2K.Li.H2O.H/c1-27-16(22)9-2-4-11-13(8-19-15(11)6-9)18(24)12-7-10(21(25)26)3-5-14(12)20-17(18)23;1-25-18(22)10-2-4-12-14(8-20-17(12)6-10)15-9-19-16-5-3-11(21(23)24)7-13(15)16;21-17(22)9-1-3-11-13(7-19-16(11)5-9)14-8-18-15-4-2-10(20(23)24)6-12(14)15;1-7(12)13-9-3-2-8-4-5-11-10(8)6-9;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
• InChIKey: CINQLDPIEURBQL-UHFFFAOYSA-L
• XLogP: 4.51
• TPSA: 587.82 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 25
• Rotatable Bonds: 12
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1732.53
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158408380?

The IUPAC name of CID 158408380 (CID 158408380) is not available.

What is the SMILES notation for CID 158408380?

The canonical SMILES for CID 158408380 is C.C.C.C1CCOC1.CC(=O)Oc1ccc2cc[nH]c2c1.CCO.COC(=O)c1ccc2c(-c3c[nH]c4ccc([N+](=O)[O-])cc34)c[nH]c2c1.COC(=O)c1ccc2c(C3(O)C(=O)Nc4ccc([N+](=O)[O-])cc43)c[nH]c2c1.O=C(O)c1ccc2c(-c3c[nH]c4ccc([N+](=O)[O-])cc34)c[nH]c2c1.O=C1Nc2ccc([N+](=O)[O-])cc2C1=O.O=CO[O-].[B].[H-].[K+].[K+].[Li+].[OH-].

What is the InChIKey of CID 158408380?

The InChIKey is CINQLDPIEURBQL-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)9-2-4-11-13(8-19-15(11)6-9)18(24)12-7-10(21(25)26)3-5-14(12)20-17(18)23;1-25-18(22)10-2-4-12-14(8-20-17(12)6-10)15-9-19-16-5-3-11(21(23)24)7-13(15)16;21-17(22)9-1-3-11-13(7-19-16(11)5-9)14-8-18-15-4-2-10(20(23)24)6-12(14)15;1-7(12)13-9-3-2-8-4-5-11-10(8)6-9;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 158408380?

CID 158408380 has a molecular weight of 1732.53 g/mol, XLogP of 4.51, 12 rotatable bonds, 11 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158408380 is sourced from PubChem (CID 158408380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).