CID 159604960

C42H50BCl5N7O3 — CID 159604960

IUPAC—
SMILESC.COc1ccc(CNc2ccc(C)c(C)n2)cc1.Cc1ccc(Cl)nc1C.Cc1ccc(Cl)nc1Cl.Cc1ccc(N)nc1C.O=C(O)c1ccc(Cl)nc1Cl.[B].[H][2H]
InChIInChI=1S/C15H18N2O.C7H8ClN.C7H10N2.C6H3Cl2NO2.C6H5Cl2N.CH4.B.H2/c1-11-4-9-15(17-12(11)2)16-10-13-5-7-14(18-3)8-6-13;2*1-5-3-4-7(8)9-6(5)2;7-4-2-1-3(6(10)11)5(8)9-4;1-4-2-3-5(7)9-6(4)8;;;/h4-9H,10H2,1-3H3,(H,16,17);3-4H,1-2H3;3-4H,1-2H3,(H2,8,9);1-2H,(H,10,11);2-3H,1H3;1H4;;1H/i;;;;;;;1+1
InChIKeyIZCCPDLAZZQLSD-MXGYIUITSA-N
MW889.99 g/mol
LogP12.24
Rot. Bonds5

About CID 159604960

CID 159604960 (PubChem CID 159604960) has the molecular formula C42H50BCl5N7O3 and a molecular weight of 889.99 g/mol.

Molecular Properties

Compound NameCID 159604960
PubChem CID159604960
Molecular FormulaC42H50BCl5N7O3
Molecular Weight889.99 g/mol
Exact Mass887.26
IUPAC Name—
SMILESC.COc1ccc(CNc2ccc(C)c(C)n2)cc1.Cc1ccc(Cl)nc1C.Cc1ccc(Cl)nc1Cl.Cc1ccc(N)nc1C.O=C(O)c1ccc(Cl)nc1Cl.[B].[H][2H]
InChIInChI=1S/C15H18N2O.C7H8ClN.C7H10N2.C6H3Cl2NO2.C6H5Cl2N.CH4.B.H2/c1-11-4-9-15(17-12(11)2)16-10-13-5-7-14(18-3)8-6-13;2*1-5-3-4-7(8)9-6(5)2;7-4-2-1-3(6(10)11)5(8)9-4;1-4-2-3-5(7)9-6(4)8;;;/h4-9H,10H2,1-3H3,(H,16,17);3-4H,1-2H3;3-4H,1-2H3,(H2,8,9);1-2H,(H,10,11);2-3H,1H3;1H4;;1H/i;;;;;;;1+1
InChIKeyIZCCPDLAZZQLSD-MXGYIUITSA-N
XLogP12.24
TPSA149.03 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.99
LogP ≤ 512.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159604960?
The IUPAC name of CID 159604960 (CID 159604960) is not available.
What is the SMILES notation for CID 159604960?
The canonical SMILES for CID 159604960 is C.COc1ccc(CNc2ccc(C)c(C)n2)cc1.Cc1ccc(Cl)nc1C.Cc1ccc(Cl)nc1Cl.Cc1ccc(N)nc1C.O=C(O)c1ccc(Cl)nc1Cl.[B].[H][2H].
What is the InChIKey of CID 159604960?
The InChIKey is IZCCPDLAZZQLSD-MXGYIUITSA-N. The full InChI is InChI=1S/C15H18N2O.C7H8ClN.C7H10N2.C6H3Cl2NO2.C6H5Cl2N.CH4.B.H2/c1-11-4-9-15(17-12(11)2)16-10-13-5-7-14(18-3)8-6-13;2*1-5-3-4-7(8)9-6(5)2;7-4-2-1-3(6(10)11)5(8)9-4;1-4-2-3-5(7)9-6(4)8;;;/h4-9H,10H2,1-3H3,(H,16,17);3-4H,1-2H3;3-4H,1-2H3,(H2,8,9);1-2H,(H,10,11);2-3H,1H3;1H4;;1H/i;;;;;;;1+1.
What are the key properties of CID 159604960?
CID 159604960 has a molecular weight of 889.99 g/mol, XLogP of 12.24, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159604960 is sourced from PubChem (CID 159604960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).