CID 157258801

C69H67BCl11N17NaO9 — CID 157258801

IUPAC—
SMILESCOc1cc(N2CCN(C(=O)CCl)CC2)ccc1Cl.COc1cc(N2CCN(C(=O)Cn3cc4ccc(Cl)nc4n3)CC2)ccc1Cl.COc1cc(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/2C19H19Cl2N5O2.C13H16Cl2N2O2.C6H3Cl2NO2.C6H5Cl2NO.C6H4ClN3.B.Na.H/c1-28-16-10-14(3-4-15(16)20)24-6-8-25(9-7-24)18(27)12-26-11-13-2-5-17(21)22-19(13)23-26;1-28-16-10-14(3-4-15(16)20)24-6-8-25(9-7-24)18(27)12-26-19-13(11-22-26)2-5-17(21)23-19;1-19-12-8-10(2-3-11(12)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;2-3,8H,4-7,9H2,1H3;1-2H,(H,10,11);1-2,10H,3H2;1-3H,(H,8,9,10);;;/q;;;;;;;+1;-1
InChIKeyKOGXXYAFXHVNOZ-UHFFFAOYSA-N
MW1702.19 g/mol
LogP10.74
Rot. Bonds13

About CID 157258801

CID 157258801 (PubChem CID 157258801) has the molecular formula C69H67BCl11N17NaO9 and a molecular weight of 1702.19 g/mol.

Molecular Properties

Compound NameCID 157258801
PubChem CID157258801
Molecular FormulaC69H67BCl11N17NaO9
Molecular Weight1702.19 g/mol
Exact Mass1696.19
IUPAC Name—
SMILESCOc1cc(N2CCN(C(=O)CCl)CC2)ccc1Cl.COc1cc(N2CCN(C(=O)Cn3cc4ccc(Cl)nc4n3)CC2)ccc1Cl.COc1cc(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/2C19H19Cl2N5O2.C13H16Cl2N2O2.C6H3Cl2NO2.C6H5Cl2NO.C6H4ClN3.B.Na.H/c1-28-16-10-14(3-4-15(16)20)24-6-8-25(9-7-24)18(27)12-26-11-13-2-5-17(21)22-19(13)23-26;1-28-16-10-14(3-4-15(16)20)24-6-8-25(9-7-24)18(27)12-26-19-13(11-22-26)2-5-17(21)23-19;1-19-12-8-10(2-3-11(12)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;2-3,8H,4-7,9H2,1H3;1-2H,(H,10,11);1-2,10H,3H2;1-3H,(H,8,9,10);;;/q;;;;;;;+1;-1
InChIKeyKOGXXYAFXHVNOZ-UHFFFAOYSA-N
XLogP10.74
TPSA284.64 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds13
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001702.19
LogP ≤ 510.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

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 157258801?
The IUPAC name of CID 157258801 (CID 157258801) is not available.
What is the SMILES notation for CID 157258801?
The canonical SMILES for CID 157258801 is COc1cc(N2CCN(C(=O)CCl)CC2)ccc1Cl.COc1cc(N2CCN(C(=O)Cn3cc4ccc(Cl)nc4n3)CC2)ccc1Cl.COc1cc(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 157258801?
The InChIKey is KOGXXYAFXHVNOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H19Cl2N5O2.C13H16Cl2N2O2.C6H3Cl2NO2.C6H5Cl2NO.C6H4ClN3.B.Na.H/c1-28-16-10-14(3-4-15(16)20)24-6-8-25(9-7-24)18(27)12-26-11-13-2-5-17(21)22-19(13)23-26;1-28-16-10-14(3-4-15(16)20)24-6-8-25(9-7-24)18(27)12-26-19-13(11-22-26)2-5-17(21)23-19;1-19-12-8-10(2-3-11(12)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;2-3,8H,4-7,9H2,1H3;1-2H,(H,10,11);1-2,10H,3H2;1-3H,(H,8,9,10);;;/q;;;;;;;+1;-1.
What are the key properties of CID 157258801?
CID 157258801 has a molecular weight of 1702.19 g/mol, XLogP of 10.74, 13 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157258801 is sourced from PubChem (CID 157258801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).