CID 161236119

C42H55BBrF3N9NaO10 — CID 161236119

IUPAC—
SMILESCC(C)(O)C(C)(C)O.CO.COC(=O)c1cc(F)c(-c2c(C)cnn2C)cn1.COC(=O)c1cc(F)c(Br)cn1.Cc1cnn(C)c1-c1cnc(C(=O)O)cc1F.[B]/C(=N\C)C(C)=CN.[Na+].[OH-]
InChIInChI=1S/C12H12FN3O2.C11H10FN3O2.C7H5BrFNO2.C6H14O2.C5H9BN2.CH4O.Na.H2O/c1-7-5-15-16(2)11(7)8-6-14-10(4-9(8)13)12(17)18-3;1-6-4-14-15(2)10(6)7-5-13-9(11(16)17)3-8(7)12;1-12-7(11)6-2-5(9)4(8)3-10-6;1-5(2,7)6(3,4)8;1-4(3-7)5(6)8-2;1-2;;/h4-6H,1-3H3;3-5H,1-2H3,(H,16,17);2-3H,1H3;7-8H,1-4H3;3H,7H2,1-2H3;2H,1H3;;1H2/q;;;;;;+1;/p-1/b;;;;4-3?,8-5-;;;
InChIKeyJDKUZIINYNMNPH-BFMVWCAYSA-M
MW1016.65 g/mol
LogP2.12
Rot. Bonds7

About CID 161236119

CID 161236119 (PubChem CID 161236119) has the molecular formula C42H55BBrF3N9NaO10 and a molecular weight of 1016.65 g/mol.

Molecular Properties

Compound NameCID 161236119
PubChem CID161236119
Molecular FormulaC42H55BBrF3N9NaO10
Molecular Weight1016.65 g/mol
Exact Mass1015.32
IUPAC Name—
SMILESCC(C)(O)C(C)(C)O.CO.COC(=O)c1cc(F)c(-c2c(C)cnn2C)cn1.COC(=O)c1cc(F)c(Br)cn1.Cc1cnn(C)c1-c1cnc(C(=O)O)cc1F.[B]/C(=N\C)C(C)=CN.[Na+].[OH-]
InChIInChI=1S/C12H12FN3O2.C11H10FN3O2.C7H5BrFNO2.C6H14O2.C5H9BN2.CH4O.Na.H2O/c1-7-5-15-16(2)11(7)8-6-14-10(4-9(8)13)12(17)18-3;1-6-4-14-15(2)10(6)7-5-13-9(11(16)17)3-8(7)12;1-12-7(11)6-2-5(9)4(8)3-10-6;1-5(2,7)6(3,4)8;1-4(3-7)5(6)8-2;1-2;;/h4-6H,1-3H3;3-5H,1-2H3,(H,16,17);2-3H,1H3;7-8H,1-4H3;3H,7H2,1-2H3;2H,1H3;;1H2/q;;;;;;+1;/p-1/b;;;;4-3?,8-5-;;;
InChIKeyJDKUZIINYNMNPH-BFMVWCAYSA-M
XLogP2.12
TPSA293.28 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds7
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001016.65
LogP ≤ 52.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 161236119?
The IUPAC name of CID 161236119 (CID 161236119) is not available.
What is the SMILES notation for CID 161236119?
The canonical SMILES for CID 161236119 is CC(C)(O)C(C)(C)O.CO.COC(=O)c1cc(F)c(-c2c(C)cnn2C)cn1.COC(=O)c1cc(F)c(Br)cn1.Cc1cnn(C)c1-c1cnc(C(=O)O)cc1F.[B]/C(=N\C)C(C)=CN.[Na+].[OH-].
What is the InChIKey of CID 161236119?
The InChIKey is JDKUZIINYNMNPH-BFMVWCAYSA-M. The full InChI is InChI=1S/C12H12FN3O2.C11H10FN3O2.C7H5BrFNO2.C6H14O2.C5H9BN2.CH4O.Na.H2O/c1-7-5-15-16(2)11(7)8-6-14-10(4-9(8)13)12(17)18-3;1-6-4-14-15(2)10(6)7-5-13-9(11(16)17)3-8(7)12;1-12-7(11)6-2-5(9)4(8)3-10-6;1-5(2,7)6(3,4)8;1-4(3-7)5(6)8-2;1-2;;/h4-6H,1-3H3;3-5H,1-2H3,(H,16,17);2-3H,1H3;7-8H,1-4H3;3H,7H2,1-2H3;2H,1H3;;1H2/q;;;;;;+1;/p-1/b;;;;4-3?,8-5-;;;.
What are the key properties of CID 161236119?
CID 161236119 has a molecular weight of 1016.65 g/mol, XLogP of 2.12, 7 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161236119 is sourced from PubChem (CID 161236119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).