CID 159351819

C70H77BCl11N17NaO6 — CID 159351819

IUPAC—
SMILESC.CC1CC(N2CCN(C(=O)CCl)CC2)CCC1Cl.Cc1cc(N2CCN(C(=O)Cn3cc4ccc(Cl)nc4n3)CC2)ccc1Cl.Cc1cc(N2CCN(C(=O)Cn3ncc4ccc(Cl)nc43)CC2)ccc1Cl.Clc1ccc2cn[nH]c2n1.O=C(O)c1ccc(Cl)nc1Cl.OCc1ccc(Cl)nc1Cl.[B].[H-].[Na+]
InChIInChI=1S/2C19H19Cl2N5O.C13H22Cl2N2O.C6H3Cl2NO2.C6H5Cl2NO.C6H4ClN3.CH4.B.Na.H/c1-13-10-15(3-4-16(13)20)24-6-8-25(9-7-24)18(27)12-26-11-14-2-5-17(21)22-19(14)23-26;1-13-10-15(3-4-16(13)20)24-6-8-25(9-7-24)18(27)12-26-19-14(11-22-26)2-5-17(21)23-19;1-10-8-11(2-3-12(10)15)16-4-6-17(7-5-16)13(18)9-14;7-4-2-1-3(6(10)11)5(8)9-4;7-5-2-1-4(3-10)6(8)9-5;7-5-2-1-4-3-8-10-6(4)9-5;;;;/h2*2-5,10-11H,6-9,12H2,1H3;10-12H,2-9H2,1H3;1-2H,(H,10,11);1-2,10H,3H2;1-3H,(H,8,9,10);1H4;;;/q;;;;;;;;+1;-1
InChIKeyBOATVBWAUIOKGK-UHFFFAOYSA-N
MW1676.28 g/mol
LogP11.91
Rot. Bonds10

About CID 159351819

CID 159351819 (PubChem CID 159351819) has the molecular formula C70H77BCl11N17NaO6 and a molecular weight of 1676.28 g/mol.

Molecular Properties

Compound NameCID 159351819
PubChem CID159351819
Molecular FormulaC70H77BCl11N17NaO6
Molecular Weight1676.28 g/mol
Exact Mass1670.28
IUPAC Name—
SMILESC.CC1CC(N2CCN(C(=O)CCl)CC2)CCC1Cl.Cc1cc(N2CCN(C(=O)Cn3cc4ccc(Cl)nc4n3)CC2)ccc1Cl.Cc1cc(N2CCN(C(=O)Cn3ncc4ccc(Cl)nc43)CC2)ccc1Cl.Clc1ccc2cn[nH]c2n1.O=C(O)c1ccc(Cl)nc1Cl.OCc1ccc(Cl)nc1Cl.[B].[H-].[Na+]
InChIInChI=1S/2C19H19Cl2N5O.C13H22Cl2N2O.C6H3Cl2NO2.C6H5Cl2NO.C6H4ClN3.CH4.B.Na.H/c1-13-10-15(3-4-16(13)20)24-6-8-25(9-7-24)18(27)12-26-11-14-2-5-17(21)22-19(14)23-26;1-13-10-15(3-4-16(13)20)24-6-8-25(9-7-24)18(27)12-26-19-14(11-22-26)2-5-17(21)23-19;1-10-8-11(2-3-12(10)15)16-4-6-17(7-5-16)13(18)9-14;7-4-2-1-3(6(10)11)5(8)9-4;7-5-2-1-4(3-10)6(8)9-5;7-5-2-1-4-3-8-10-6(4)9-5;;;;/h2*2-5,10-11H,6-9,12H2,1H3;10-12H,2-9H2,1H3;1-2H,(H,10,11);1-2,10H,3H2;1-3H,(H,8,9,10);1H4;;;/q;;;;;;;;+1;-1
InChIKeyBOATVBWAUIOKGK-UHFFFAOYSA-N
XLogP11.91
TPSA256.95 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001676.28
LogP ≤ 511.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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 159351819?
The IUPAC name of CID 159351819 (CID 159351819) is not available.
What is the SMILES notation for CID 159351819?
The canonical SMILES for CID 159351819 is C.CC1CC(N2CCN(C(=O)CCl)CC2)CCC1Cl.Cc1cc(N2CCN(C(=O)Cn3cc4ccc(Cl)nc4n3)CC2)ccc1Cl.Cc1cc(N2CCN(C(=O)Cn3ncc4ccc(Cl)nc43)CC2)ccc1Cl.Clc1ccc2cn[nH]c2n1.O=C(O)c1ccc(Cl)nc1Cl.OCc1ccc(Cl)nc1Cl.[B].[H-].[Na+].
What is the InChIKey of CID 159351819?
The InChIKey is BOATVBWAUIOKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H19Cl2N5O.C13H22Cl2N2O.C6H3Cl2NO2.C6H5Cl2NO.C6H4ClN3.CH4.B.Na.H/c1-13-10-15(3-4-16(13)20)24-6-8-25(9-7-24)18(27)12-26-11-14-2-5-17(21)22-19(14)23-26;1-13-10-15(3-4-16(13)20)24-6-8-25(9-7-24)18(27)12-26-19-14(11-22-26)2-5-17(21)23-19;1-10-8-11(2-3-12(10)15)16-4-6-17(7-5-16)13(18)9-14;7-4-2-1-3(6(10)11)5(8)9-4;7-5-2-1-4(3-10)6(8)9-5;7-5-2-1-4-3-8-10-6(4)9-5;;;;/h2*2-5,10-11H,6-9,12H2,1H3;10-12H,2-9H2,1H3;1-2H,(H,10,11);1-2,10H,3H2;1-3H,(H,8,9,10);1H4;;;/q;;;;;;;;+1;-1.
What are the key properties of CID 159351819?
CID 159351819 has a molecular weight of 1676.28 g/mol, XLogP of 11.91, 10 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159351819 is sourced from PubChem (CID 159351819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).