CID 159218508

C40H54BCl2N6O7 — CID 159218508

IUPAC—
SMILESC.Cc1ccc(NC(=O)NC2CCN(C(=O)c3ccoc3C)CC2)cc1.Cc1ccc(NC(=O)NC2CCNCC2)cc1.Cc1ccco1.ClCCl.O=C=O.[B]
InChIInChI=1S/C19H23N3O3.C13H19N3O.C5H6O.CH2Cl2.CO2.CH4.B/c1-13-3-5-15(6-4-13)20-19(24)21-16-7-10-22(11-8-16)18(23)17-9-12-25-14(17)2;1-10-2-4-11(5-3-10)15-13(17)16-12-6-8-14-9-7-12;1-5-3-2-4-6-5;2*2-1-3;;/h3-6,9,12,16H,7-8,10-11H2,1-2H3,(H2,20,21,24);2-5,12,14H,6-9H2,1H3,(H2,15,16,17);2-4H,1H3;1H2;;1H4;
InChIKeyZUZKIQYYVBQYCN-UHFFFAOYSA-N
MW812.63 g/mol
LogP7.87
Rot. Bonds5

About CID 159218508

CID 159218508 (PubChem CID 159218508) has the molecular formula C40H54BCl2N6O7 and a molecular weight of 812.63 g/mol.

Molecular Properties

Compound NameCID 159218508
PubChem CID159218508
Molecular FormulaC40H54BCl2N6O7
Molecular Weight812.63 g/mol
Exact Mass811.35
IUPAC Name—
SMILESC.Cc1ccc(NC(=O)NC2CCN(C(=O)c3ccoc3C)CC2)cc1.Cc1ccc(NC(=O)NC2CCNCC2)cc1.Cc1ccco1.ClCCl.O=C=O.[B]
InChIInChI=1S/C19H23N3O3.C13H19N3O.C5H6O.CH2Cl2.CO2.CH4.B/c1-13-3-5-15(6-4-13)20-19(24)21-16-7-10-22(11-8-16)18(23)17-9-12-25-14(17)2;1-10-2-4-11(5-3-10)15-13(17)16-12-6-8-14-9-7-12;1-5-3-2-4-6-5;2*2-1-3;;/h3-6,9,12,16H,7-8,10-11H2,1-2H3,(H2,20,21,24);2-5,12,14H,6-9H2,1H3,(H2,15,16,17);2-4H,1H3;1H2;;1H4;
InChIKeyZUZKIQYYVBQYCN-UHFFFAOYSA-N
XLogP7.87
TPSA175.02 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.63
LogP ≤ 57.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159218508?
The IUPAC name of CID 159218508 (CID 159218508) is not available.
What is the SMILES notation for CID 159218508?
The canonical SMILES for CID 159218508 is C.Cc1ccc(NC(=O)NC2CCN(C(=O)c3ccoc3C)CC2)cc1.Cc1ccc(NC(=O)NC2CCNCC2)cc1.Cc1ccco1.ClCCl.O=C=O.[B].
What is the InChIKey of CID 159218508?
The InChIKey is ZUZKIQYYVBQYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3.C13H19N3O.C5H6O.CH2Cl2.CO2.CH4.B/c1-13-3-5-15(6-4-13)20-19(24)21-16-7-10-22(11-8-16)18(23)17-9-12-25-14(17)2;1-10-2-4-11(5-3-10)15-13(17)16-12-6-8-14-9-7-12;1-5-3-2-4-6-5;2*2-1-3;;/h3-6,9,12,16H,7-8,10-11H2,1-2H3,(H2,20,21,24);2-5,12,14H,6-9H2,1H3,(H2,15,16,17);2-4H,1H3;1H2;;1H4;.
What are the key properties of CID 159218508?
CID 159218508 has a molecular weight of 812.63 g/mol, XLogP of 7.87, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159218508 is sourced from PubChem (CID 159218508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).