CID 159508230

C126H178B2Br2Cl2F7Mg2N7Na2O13 — CID 159508230

IUPAC—
SMILESC.C.C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.COC(=O)c1cncc(Br)c1.COC(=O)c1cncc(Cc2cccc(F)c2)c1.COC(=O)c1cnccc1Br.COC(=O)c1cnccc1Cc1cccc(F)c1.O=C(OO)c1cncc(Cc2cccc(F)c2)c1.O=Cc1cnccc1Cc1cccc(F)c1.OCc1cnccc1Cc1cccc(F)c1.[B].[B].[CH2-]c1cccc(F)c1.[CH2-]c1cccc(F)c1.[Cl-].[Cl-].[H-].[H-].[Mg+2].[Mg+2].[Na+].[Na+]
InChIInChI=1S/2C14H12FNO2.C13H10FNO3.C13H12FNO.C13H10FNO.2C7H6BrNO2.2C7H6F.14C2H6.3CH4.2B.2ClH.2Mg.2Na.2H/c1-18-14(17)12-6-11(8-16-9-12)5-10-3-2-4-13(15)7-10;1-18-14(17)13-9-16-6-5-11(13)7-10-3-2-4-12(15)8-10;14-12-3-1-2-9(6-12)4-10-5-11(8-15-7-10)13(16)18-17;2*14-13-3-1-2-10(7-13)6-11-4-5-15-8-12(11)9-16;1-11-7(10)5-2-6(8)4-9-3-5;1-11-7(10)5-4-9-3-2-6(5)8;2*1-6-3-2-4-7(8)5-6;14*1-2;;;;;;;;;;;;;/h2-4,6-9H,5H2,1H3;2-6,8-9H,7H2,1H3;1-3,5-8,17H,4H2;1-5,7-8,16H,6,9H2;1-5,7-9H,6H2;2*2-4H,1H3;2*2-5H,1H2;14*1-2H3;3*1H4;;;2*1H;;;;;;/q;;;;;;;2*-1;;;;;;;;;;;;;;;;;;;;;;2*+2;2*+1;2*-1/p-2
InChIKeyOKIHQBWWLSECMR-UHFFFAOYSA-L
MW2478.76 g/mol
LogP22.84
Rot. Bonds17

About CID 159508230

CID 159508230 (PubChem CID 159508230) has the molecular formula C126H178B2Br2Cl2F7Mg2N7Na2O13 and a molecular weight of 2478.76 g/mol.

Molecular Properties

Compound NameCID 159508230
PubChem CID159508230
Molecular FormulaC126H178B2Br2Cl2F7Mg2N7Na2O13
Molecular Weight2478.76 g/mol
Exact Mass2474.08
IUPAC Name—
SMILESC.C.C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.COC(=O)c1cncc(Br)c1.COC(=O)c1cncc(Cc2cccc(F)c2)c1.COC(=O)c1cnccc1Br.COC(=O)c1cnccc1Cc1cccc(F)c1.O=C(OO)c1cncc(Cc2cccc(F)c2)c1.O=Cc1cnccc1Cc1cccc(F)c1.OCc1cnccc1Cc1cccc(F)c1.[B].[B].[CH2-]c1cccc(F)c1.[CH2-]c1cccc(F)c1.[Cl-].[Cl-].[H-].[H-].[Mg+2].[Mg+2].[Na+].[Na+]
InChIInChI=1S/2C14H12FNO2.C13H10FNO3.C13H12FNO.C13H10FNO.2C7H6BrNO2.2C7H6F.14C2H6.3CH4.2B.2ClH.2Mg.2Na.2H/c1-18-14(17)12-6-11(8-16-9-12)5-10-3-2-4-13(15)7-10;1-18-14(17)13-9-16-6-5-11(13)7-10-3-2-4-12(15)8-10;14-12-3-1-2-9(6-12)4-10-5-11(8-15-7-10)13(16)18-17;2*14-13-3-1-2-10(7-13)6-11-4-5-15-8-12(11)9-16;1-11-7(10)5-2-6(8)4-9-3-5;1-11-7(10)5-4-9-3-2-6(5)8;2*1-6-3-2-4-7(8)5-6;14*1-2;;;;;;;;;;;;;/h2-4,6-9H,5H2,1H3;2-6,8-9H,7H2,1H3;1-3,5-8,17H,4H2;1-5,7-8,16H,6,9H2;1-5,7-9H,6H2;2*2-4H,1H3;2*2-5H,1H2;14*1-2H3;3*1H4;;;2*1H;;;;;;/q;;;;;;;2*-1;;;;;;;;;;;;;;;;;;;;;;2*+2;2*+1;2*-1/p-2
InChIKeyOKIHQBWWLSECMR-UHFFFAOYSA-L
XLogP22.84
TPSA279.26 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds17
Heavy Atoms163
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002478.76
LogP ≤ 522.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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methyl 3-fluoro-4-[(3-fluorophenyl)methyl]benzoate
CID 67973755
ethane;methyl 6-[(3-fluorophenyl)methyl]pyridine-3-carboxylate
CID 91575193
methyl 5-ethylpyridine-3-carboxylate
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methyl 2-amino-5-(pyridin-3-ylmethyl)benzoate
CID 19381132
dimethyl 4-[(4-fluorophenyl)methyl]benzene-1,3-dicarboxylate
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methyl 5-fluoro-2-(hydroxymethyl)benzoate
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2-(3-fluorophenyl)-1-pyridin-3-ylethanone
CID 60797988
methyl 3-[2-[3-[[2-(3-fluorophenyl)acetyl]amino]phenyl]ethynyl]benzoate
CID 18283964
1-(2-bromo-5-fluorophenyl)-2-pyridin-3-ylethanone
CID 115799145

Frequently Asked Questions

What is the IUPAC name of CID 159508230?
The IUPAC name of CID 159508230 (CID 159508230) is not available.
What is the SMILES notation for CID 159508230?
The canonical SMILES for CID 159508230 is C.C.C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.COC(=O)c1cncc(Br)c1.COC(=O)c1cncc(Cc2cccc(F)c2)c1.COC(=O)c1cnccc1Br.COC(=O)c1cnccc1Cc1cccc(F)c1.O=C(OO)c1cncc(Cc2cccc(F)c2)c1.O=Cc1cnccc1Cc1cccc(F)c1.OCc1cnccc1Cc1cccc(F)c1.[B].[B].[CH2-]c1cccc(F)c1.[CH2-]c1cccc(F)c1.[Cl-].[Cl-].[H-].[H-].[Mg+2].[Mg+2].[Na+].[Na+].
What is the InChIKey of CID 159508230?
The InChIKey is OKIHQBWWLSECMR-UHFFFAOYSA-L. The full InChI is InChI=1S/2C14H12FNO2.C13H10FNO3.C13H12FNO.C13H10FNO.2C7H6BrNO2.2C7H6F.14C2H6.3CH4.2B.2ClH.2Mg.2Na.2H/c1-18-14(17)12-6-11(8-16-9-12)5-10-3-2-4-13(15)7-10;1-18-14(17)13-9-16-6-5-11(13)7-10-3-2-4-12(15)8-10;14-12-3-1-2-9(6-12)4-10-5-11(8-15-7-10)13(16)18-17;2*14-13-3-1-2-10(7-13)6-11-4-5-15-8-12(11)9-16;1-11-7(10)5-2-6(8)4-9-3-5;1-11-7(10)5-4-9-3-2-6(5)8;2*1-6-3-2-4-7(8)5-6;14*1-2;;;;;;;;;;;;;/h2-4,6-9H,5H2,1H3;2-6,8-9H,7H2,1H3;1-3,5-8,17H,4H2;1-5,7-8,16H,6,9H2;1-5,7-9H,6H2;2*2-4H,1H3;2*2-5H,1H2;14*1-2H3;3*1H4;;;2*1H;;;;;;/q;;;;;;;2*-1;;;;;;;;;;;;;;;;;;;;;;2*+2;2*+1;2*-1/p-2.
What are the key properties of CID 159508230?
CID 159508230 has a molecular weight of 2478.76 g/mol, XLogP of 22.84, 17 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159508230 is sourced from PubChem (CID 159508230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).