CID 159466802

C45H68B2ClN9NaO10 — CID 159466802

IUPAC—
SMILESC.C.CCO.CCO.CCOC(=O)c1ccnc(C)n1.Cc1nccc(CO)n1.Cc1nccc(COC(=O)[C@@H](NC(=O)c2ccc3c(c2C)B(O)OC3)C(C)C)n1.Cc1nccc(Cl)n1.[B].[H-].[Na+]
InChIInChI=1S/C20H24BN3O5.C8H10N2O2.C6H8N2O.C5H5ClN2.2C2H6O.2CH4.B.Na.H/c1-11(2)18(20(26)28-10-15-7-8-22-13(4)23-15)24-19(25)16-6-5-14-9-29-21(27)17(14)12(16)3;1-3-12-8(11)7-4-5-9-6(2)10-7;1-5-7-3-2-6(4-9)8-5;1-4-7-3-2-5(6)8-4;2*1-2-3;;;;;/h5-8,11,18,27H,9-10H2,1-4H3,(H,24,25);4-5H,3H2,1-2H3;2-3,9H,4H2,1H3;2-3H,1H3;2*3H,2H2,1H3;2*1H4;;;/q;;;;;;;;;+1;-1/t18-;;;;;;;;;;/m0........../s1
InChIKeyNULQXUHGHUCVKJ-WIDSRHIPSA-N
MW975.16 g/mol
LogP1.49
Rot. Bonds9

About CID 159466802

CID 159466802 (PubChem CID 159466802) has the molecular formula C45H68B2ClN9NaO10 and a molecular weight of 975.16 g/mol.

Molecular Properties

Compound NameCID 159466802
PubChem CID159466802
Molecular FormulaC45H68B2ClN9NaO10
Molecular Weight975.16 g/mol
Exact Mass974.49
IUPAC Name—
SMILESC.C.CCO.CCO.CCOC(=O)c1ccnc(C)n1.Cc1nccc(CO)n1.Cc1nccc(COC(=O)[C@@H](NC(=O)c2ccc3c(c2C)B(O)OC3)C(C)C)n1.Cc1nccc(Cl)n1.[B].[H-].[Na+]
InChIInChI=1S/C20H24BN3O5.C8H10N2O2.C6H8N2O.C5H5ClN2.2C2H6O.2CH4.B.Na.H/c1-11(2)18(20(26)28-10-15-7-8-22-13(4)23-15)24-19(25)16-6-5-14-9-29-21(27)17(14)12(16)3;1-3-12-8(11)7-4-5-9-6(2)10-7;1-5-7-3-2-6(4-9)8-5;1-4-7-3-2-5(6)8-4;2*1-2-3;;;;;/h5-8,11,18,27H,9-10H2,1-4H3,(H,24,25);4-5H,3H2,1-2H3;2-3,9H,4H2,1H3;2-3H,1H3;2*3H,2H2,1H3;2*1H4;;;/q;;;;;;;;;+1;-1/t18-;;;;;;;;;;/m0........../s1
InChIKeyNULQXUHGHUCVKJ-WIDSRHIPSA-N
XLogP1.49
TPSA274.97 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds9
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500975.16
LogP ≤ 51.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 159466802?
The IUPAC name of CID 159466802 (CID 159466802) is not available.
What is the SMILES notation for CID 159466802?
The canonical SMILES for CID 159466802 is C.C.CCO.CCO.CCOC(=O)c1ccnc(C)n1.Cc1nccc(CO)n1.Cc1nccc(COC(=O)[C@@H](NC(=O)c2ccc3c(c2C)B(O)OC3)C(C)C)n1.Cc1nccc(Cl)n1.[B].[H-].[Na+].
What is the InChIKey of CID 159466802?
The InChIKey is NULQXUHGHUCVKJ-WIDSRHIPSA-N. The full InChI is InChI=1S/C20H24BN3O5.C8H10N2O2.C6H8N2O.C5H5ClN2.2C2H6O.2CH4.B.Na.H/c1-11(2)18(20(26)28-10-15-7-8-22-13(4)23-15)24-19(25)16-6-5-14-9-29-21(27)17(14)12(16)3;1-3-12-8(11)7-4-5-9-6(2)10-7;1-5-7-3-2-6(4-9)8-5;1-4-7-3-2-5(6)8-4;2*1-2-3;;;;;/h5-8,11,18,27H,9-10H2,1-4H3,(H,24,25);4-5H,3H2,1-2H3;2-3,9H,4H2,1H3;2-3H,1H3;2*3H,2H2,1H3;2*1H4;;;/q;;;;;;;;;+1;-1/t18-;;;;;;;;;;/m0........../s1.
What are the key properties of CID 159466802?
CID 159466802 has a molecular weight of 975.16 g/mol, XLogP of 1.49, 9 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159466802 is sourced from PubChem (CID 159466802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).