CID 159944576

C44H41BN6O9 — CID 159944576

IUPAC—
SMILESCOc1ccc(Cn2ccc(C#N)cc2=O)cc1-c1cccc([N+](=O)[O-])c1.COc1ccc(Cn2ccc(CN)cc2=O)cc1-c1cccc([N+](=O)[O-])c1.[B]C1CCCO1
InChIInChI=1S/C20H19N3O4.C20H15N3O4.C4H7BO/c2*1-27-19-6-5-15(13-22-8-7-14(12-21)10-20(22)24)9-18(19)16-3-2-4-17(11-16)23(25)26;5-4-2-1-3-6-4/h2-11H,12-13,21H2,1H3;2-11H,13H2,1H3;4H,1-3H2
InChIKeyMVGZAOWIKGEJKO-UHFFFAOYSA-N
MW808.66 g/mol
LogP6.58
Rot. Bonds11

About CID 159944576

CID 159944576 (PubChem CID 159944576) has the molecular formula C44H41BN6O9 and a molecular weight of 808.66 g/mol.

Molecular Properties

Compound NameCID 159944576
PubChem CID159944576
Molecular FormulaC44H41BN6O9
Molecular Weight808.66 g/mol
Exact Mass808.30
IUPAC Name—
SMILESCOc1ccc(Cn2ccc(C#N)cc2=O)cc1-c1cccc([N+](=O)[O-])c1.COc1ccc(Cn2ccc(CN)cc2=O)cc1-c1cccc([N+](=O)[O-])c1.[B]C1CCCO1
InChIInChI=1S/C20H19N3O4.C20H15N3O4.C4H7BO/c2*1-27-19-6-5-15(13-22-8-7-14(12-21)10-20(22)24)9-18(19)16-3-2-4-17(11-16)23(25)26;5-4-2-1-3-6-4/h2-11H,12-13,21H2,1H3;2-11H,13H2,1H3;4H,1-3H2
InChIKeyMVGZAOWIKGEJKO-UHFFFAOYSA-N
XLogP6.58
TPSA207.78 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500808.66
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 159944576?
The IUPAC name of CID 159944576 (CID 159944576) is not available.
What is the SMILES notation for CID 159944576?
The canonical SMILES for CID 159944576 is COc1ccc(Cn2ccc(C#N)cc2=O)cc1-c1cccc([N+](=O)[O-])c1.COc1ccc(Cn2ccc(CN)cc2=O)cc1-c1cccc([N+](=O)[O-])c1.[B]C1CCCO1.
What is the InChIKey of CID 159944576?
The InChIKey is MVGZAOWIKGEJKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4.C20H15N3O4.C4H7BO/c2*1-27-19-6-5-15(13-22-8-7-14(12-21)10-20(22)24)9-18(19)16-3-2-4-17(11-16)23(25)26;5-4-2-1-3-6-4/h2-11H,12-13,21H2,1H3;2-11H,13H2,1H3;4H,1-3H2.
What are the key properties of CID 159944576?
CID 159944576 has a molecular weight of 808.66 g/mol, XLogP of 6.58, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159944576 is sourced from PubChem (CID 159944576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).