CID 159214937

C101H127B2Br6Cl2K2LiN6NaO22 — CID 159214937

IUPAC—
SMILESCC(C)Br.CC(C)COC(=O)Cl.CC(C)n1ccc2c(Br)cc(C(=O)O)cc21.CC(C)n1ccc2c(Br)cc(CO)cc21.CCOC(=O)Cc1ccccc1O.CCOC(=O)Cc1ccccc1OCc1cc(Br)c2ccn(C(C)C)c2c1.CN1CCOCC1.COC(=O)c1cc(Br)c2c(c1)CC=C2.COC(=O)c1cc(Br)c2ccn(C(C)C)c2c1.Cl.NCc1cccc(B(O)O)c1.O=CO[O-].[B].[H-].[H-].[K+].[K+].[Li+].[Na+].[OH-]
InChIInChI=1S/C22H24BrNO3.C13H14BrNO2.C12H12BrNO2.C12H14BrNO.C11H9BrO2.C10H12O3.C7H10BNO2.C5H9ClO2.C5H11NO.C3H7Br.CH2O3.B.ClH.2K.Li.Na.H2O.2H/c1-4-26-22(25)13-17-7-5-6-8-21(17)27-14-16-11-19(23)18-9-10-24(15(2)3)20(18)12-16;1-8(2)15-5-4-10-11(14)6-9(7-12(10)15)13(16)17-3;1-7(2)14-4-3-9-10(13)5-8(12(15)16)6-11(9)14;1-8(2)14-4-3-10-11(13)5-9(7-15)6-12(10)14;1-14-11(13)8-5-7-3-2-4-9(7)10(12)6-8;1-2-13-10(12)7-8-5-3-4-6-9(8)11;9-5-6-2-1-3-7(4-6)8(10)11;1-4(2)3-8-5(6)7;1-6-2-4-7-5-3-6;1-3(2)4;2-1-4-3;;;;;;;;;/h5-12,15H,4,13-14H2,1-3H3;4-8H,1-3H3;3-7H,1-2H3,(H,15,16);3-6,8,15H,7H2,1-2H3;2,4-6H,3H2,1H3;3-6,11H,2,7H2,1H3;1-4,10-11H,5,9H2;4H,3H2,1-2H3;2-5H2,1H3;3H,1-2H3;1,3H;;1H;;;;;1H2;;/q;;;;;;;;;;;;;4*+1;;2*-1/p-2
InChIKeyBEYJDRUVMDGNBP-UHFFFAOYSA-L
MW2457.23 g/mol
LogP10.02
Rot. Bonds22

About CID 159214937

CID 159214937 (PubChem CID 159214937) has the molecular formula C101H127B2Br6Cl2K2LiN6NaO22 and a molecular weight of 2457.23 g/mol.

Molecular Properties

Compound NameCID 159214937
PubChem CID159214937
Molecular FormulaC101H127B2Br6Cl2K2LiN6NaO22
Molecular Weight2457.23 g/mol
Exact Mass2449.30
IUPAC Name—
SMILESCC(C)Br.CC(C)COC(=O)Cl.CC(C)n1ccc2c(Br)cc(C(=O)O)cc21.CC(C)n1ccc2c(Br)cc(CO)cc21.CCOC(=O)Cc1ccccc1O.CCOC(=O)Cc1ccccc1OCc1cc(Br)c2ccn(C(C)C)c2c1.CN1CCOCC1.COC(=O)c1cc(Br)c2c(c1)CC=C2.COC(=O)c1cc(Br)c2ccn(C(C)C)c2c1.Cl.NCc1cccc(B(O)O)c1.O=CO[O-].[B].[H-].[H-].[K+].[K+].[Li+].[Na+].[OH-]
InChIInChI=1S/C22H24BrNO3.C13H14BrNO2.C12H12BrNO2.C12H14BrNO.C11H9BrO2.C10H12O3.C7H10BNO2.C5H9ClO2.C5H11NO.C3H7Br.CH2O3.B.ClH.2K.Li.Na.H2O.2H/c1-4-26-22(25)13-17-7-5-6-8-21(17)27-14-16-11-19(23)18-9-10-24(15(2)3)20(18)12-16;1-8(2)15-5-4-10-11(14)6-9(7-12(10)15)13(16)17-3;1-7(2)14-4-3-9-10(13)5-8(12(15)16)6-11(9)14;1-8(2)14-4-3-10-11(13)5-9(7-15)6-12(10)14;1-14-11(13)8-5-7-3-2-4-9(7)10(12)6-8;1-2-13-10(12)7-8-5-3-4-6-9(8)11;9-5-6-2-1-3-7(4-6)8(10)11;1-4(2)3-8-5(6)7;1-6-2-4-7-5-3-6;1-3(2)4;2-1-4-3;;;;;;;;;/h5-12,15H,4,13-14H2,1-3H3;4-8H,1-3H3;3-7H,1-2H3,(H,15,16);3-6,8,15H,7H2,1-2H3;2,4-6H,3H2,1H3;3-6,11H,2,7H2,1H3;1-4,10-11H,5,9H2;4H,3H2,1-2H3;2-5H2,1H3;3H,1-2H3;1,3H;;1H;;;;;1H2;;/q;;;;;;;;;;;;;4*+1;;2*-1/p-2
InChIKeyBEYJDRUVMDGNBP-UHFFFAOYSA-L
XLogP10.02
TPSA396.52 Ų
H-Bond Donors6
H-Bond Acceptors27
Rotatable Bonds22
Heavy Atoms143
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002457.23
LogP ≤ 510.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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 159214937?
The IUPAC name of CID 159214937 (CID 159214937) is not available.
What is the SMILES notation for CID 159214937?
The canonical SMILES for CID 159214937 is CC(C)Br.CC(C)COC(=O)Cl.CC(C)n1ccc2c(Br)cc(C(=O)O)cc21.CC(C)n1ccc2c(Br)cc(CO)cc21.CCOC(=O)Cc1ccccc1O.CCOC(=O)Cc1ccccc1OCc1cc(Br)c2ccn(C(C)C)c2c1.CN1CCOCC1.COC(=O)c1cc(Br)c2c(c1)CC=C2.COC(=O)c1cc(Br)c2ccn(C(C)C)c2c1.Cl.NCc1cccc(B(O)O)c1.O=CO[O-].[B].[H-].[H-].[K+].[K+].[Li+].[Na+].[OH-].
What is the InChIKey of CID 159214937?
The InChIKey is BEYJDRUVMDGNBP-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H24BrNO3.C13H14BrNO2.C12H12BrNO2.C12H14BrNO.C11H9BrO2.C10H12O3.C7H10BNO2.C5H9ClO2.C5H11NO.C3H7Br.CH2O3.B.ClH.2K.Li.Na.H2O.2H/c1-4-26-22(25)13-17-7-5-6-8-21(17)27-14-16-11-19(23)18-9-10-24(15(2)3)20(18)12-16;1-8(2)15-5-4-10-11(14)6-9(7-12(10)15)13(16)17-3;1-7(2)14-4-3-9-10(13)5-8(12(15)16)6-11(9)14;1-8(2)14-4-3-10-11(13)5-9(7-15)6-12(10)14;1-14-11(13)8-5-7-3-2-4-9(7)10(12)6-8;1-2-13-10(12)7-8-5-3-4-6-9(8)11;9-5-6-2-1-3-7(4-6)8(10)11;1-4(2)3-8-5(6)7;1-6-2-4-7-5-3-6;1-3(2)4;2-1-4-3;;;;;;;;;/h5-12,15H,4,13-14H2,1-3H3;4-8H,1-3H3;3-7H,1-2H3,(H,15,16);3-6,8,15H,7H2,1-2H3;2,4-6H,3H2,1H3;3-6,11H,2,7H2,1H3;1-4,10-11H,5,9H2;4H,3H2,1-2H3;2-5H2,1H3;3H,1-2H3;1,3H;;1H;;;;;1H2;;/q;;;;;;;;;;;;;4*+1;;2*-1/p-2.
What are the key properties of CID 159214937?
CID 159214937 has a molecular weight of 2457.23 g/mol, XLogP of 10.02, 22 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159214937 is sourced from PubChem (CID 159214937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).