CID 159529164

C53H60BN8O8 — CID 159529164

IUPAC—
SMILESCOC(=O)c1ccc(NC2CCN(c3ccccc3)C2)cc1.COC(=O)c1ccc(NC2CCN(c3ccccc3)C2=O)cc1.NO.O=C(NO)c1ccc(NC2CCN(c3ccccc3)C2)cc1.[B]
InChIInChI=1S/C18H18N2O3.C18H20N2O2.C17H19N3O2.B.H3NO/c1-23-18(22)13-7-9-14(10-8-13)19-16-11-12-20(17(16)21)15-5-3-2-4-6-15;1-22-18(21)14-7-9-15(10-8-14)19-16-11-12-20(13-16)17-5-3-2-4-6-17;21-17(19-22)13-6-8-14(9-7-13)18-15-10-11-20(12-15)16-4-2-1-3-5-16;;1-2/h2-10,16,19H,11-12H2,1H3;2-10,16,19H,11-13H2,1H3;1-9,15,18,22H,10-12H2,(H,19,21);;2H,1H2
InChIKeyWQRVKYFJCDJRBZ-UHFFFAOYSA-N
MW947.92 g/mol
LogP7.30
Rot. Bonds12

About CID 159529164

CID 159529164 (PubChem CID 159529164) has the molecular formula C53H60BN8O8 and a molecular weight of 947.92 g/mol.

Molecular Properties

Compound NameCID 159529164
PubChem CID159529164
Molecular FormulaC53H60BN8O8
Molecular Weight947.92 g/mol
Exact Mass947.46
IUPAC Name—
SMILESCOC(=O)c1ccc(NC2CCN(c3ccccc3)C2)cc1.COC(=O)c1ccc(NC2CCN(c3ccccc3)C2=O)cc1.NO.O=C(NO)c1ccc(NC2CCN(c3ccccc3)C2)cc1.[B]
InChIInChI=1S/C18H18N2O3.C18H20N2O2.C17H19N3O2.B.H3NO/c1-23-18(22)13-7-9-14(10-8-13)19-16-11-12-20(17(16)21)15-5-3-2-4-6-15;1-22-18(21)14-7-9-15(10-8-14)19-16-11-12-20(13-16)17-5-3-2-4-6-17;21-17(19-22)13-6-8-14(9-7-13)18-15-10-11-20(12-15)16-4-2-1-3-5-16;;1-2/h2-10,16,19H,11-12H2,1H3;2-10,16,19H,11-13H2,1H3;1-9,15,18,22H,10-12H2,(H,19,21);;2H,1H2
InChIKeyWQRVKYFJCDJRBZ-UHFFFAOYSA-N
XLogP7.30
TPSA211.06 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500947.92
LogP ≤ 57.30
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 159529164?
The IUPAC name of CID 159529164 (CID 159529164) is not available.
What is the SMILES notation for CID 159529164?
The canonical SMILES for CID 159529164 is COC(=O)c1ccc(NC2CCN(c3ccccc3)C2)cc1.COC(=O)c1ccc(NC2CCN(c3ccccc3)C2=O)cc1.NO.O=C(NO)c1ccc(NC2CCN(c3ccccc3)C2)cc1.[B].
What is the InChIKey of CID 159529164?
The InChIKey is WQRVKYFJCDJRBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3.C18H20N2O2.C17H19N3O2.B.H3NO/c1-23-18(22)13-7-9-14(10-8-13)19-16-11-12-20(17(16)21)15-5-3-2-4-6-15;1-22-18(21)14-7-9-15(10-8-14)19-16-11-12-20(13-16)17-5-3-2-4-6-17;21-17(19-22)13-6-8-14(9-7-13)18-15-10-11-20(12-15)16-4-2-1-3-5-16;;1-2/h2-10,16,19H,11-12H2,1H3;2-10,16,19H,11-13H2,1H3;1-9,15,18,22H,10-12H2,(H,19,21);;2H,1H2.
What are the key properties of CID 159529164?
CID 159529164 has a molecular weight of 947.92 g/mol, XLogP of 7.30, 12 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159529164 is sourced from PubChem (CID 159529164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).