CID 158282792

C142H154B2Br4Cl4K2Li2N8NaO24P2Pd — CID 158282792

IUPAC—
SMILESCC(C)COC(=O)Cl.CCOC(=O)Cc1ccccc1O.CCOC(=O)Cc1ccccc1OCc1cc(-c2cccc(CN)c2)c2ccn(C)c2c1.CCOC(=O)Cc1ccccc1OCc1cc(Br)c2ccn(C)c2c1.CN1CCOCC1.COC(=O)c1cc(Br)c2ccn(C)c2c1.Cl.Cl[Pd]Cl.Cn1ccc2c(Br)cc(C(=O)O)cc21.Cn1ccc2c(Br)cc(CO)cc21.NCc1cccc(B(O)O)c1.O=CO[O-].[B].[H-].[H-].[K+].[K+].[Li+].[Li+].[Na+].[OH-].[OH-].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H28N2O3.C20H20BrNO3.2C18H15P.C11H10BrNO2.C10H8BrNO2.C10H10BrNO.C10H12O3.C7H10BNO2.C5H9ClO2.C5H11NO.CH2O3.B.3ClH.2K.2Li.Na.2H2O.Pd.2H/c1-3-31-27(30)16-22-8-4-5-10-26(22)32-18-20-14-24(21-9-6-7-19(13-21)17-28)23-11-12-29(2)25(23)15-20;1-3-24-20(23)12-15-6-4-5-7-19(15)25-13-14-10-17(21)16-8-9-22(2)18(16)11-14;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-13-4-3-8-9(12)5-7(6-10(8)13)11(14)15-2;1-12-3-2-7-8(11)4-6(10(13)14)5-9(7)12;1-12-3-2-8-9(11)4-7(6-13)5-10(8)12;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;2-1-4-3;;;;;;;;;;;;;;/h4-15H,3,16-18,28H2,1-2H3;4-11H,3,12-13H2,1-2H3;2*1-15H;3-6H,1-2H3;2-5H,1H3,(H,13,14);2-5,13H,6H2,1H3;3-6,11H,2,7H2,1H3;1-4,10-11H,5,9H2;4H,3H2,1-2H3;2-5H2,1H3;1,3H;;3*1H;;;;;;2*1H2;;;/q;;;;;;;;;;;;;;;;5*+1;;;+2;2*-1/p-5
InChIKeyGEFNCNQGYSZUES-UHFFFAOYSA-I
MW3123.31 g/mol
LogP11.34
Rot. Bonds31

About CID 158282792

CID 158282792 (PubChem CID 158282792) has the molecular formula C142H154B2Br4Cl4K2Li2N8NaO24P2Pd and a molecular weight of 3123.31 g/mol.

Molecular Properties

Compound NameCID 158282792
PubChem CID158282792
Molecular FormulaC142H154B2Br4Cl4K2Li2N8NaO24P2Pd
Molecular Weight3123.31 g/mol
Exact Mass3115.48
IUPAC Name—
SMILESCC(C)COC(=O)Cl.CCOC(=O)Cc1ccccc1O.CCOC(=O)Cc1ccccc1OCc1cc(-c2cccc(CN)c2)c2ccn(C)c2c1.CCOC(=O)Cc1ccccc1OCc1cc(Br)c2ccn(C)c2c1.CN1CCOCC1.COC(=O)c1cc(Br)c2ccn(C)c2c1.Cl.Cl[Pd]Cl.Cn1ccc2c(Br)cc(C(=O)O)cc21.Cn1ccc2c(Br)cc(CO)cc21.NCc1cccc(B(O)O)c1.O=CO[O-].[B].[H-].[H-].[K+].[K+].[Li+].[Li+].[Na+].[OH-].[OH-].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H28N2O3.C20H20BrNO3.2C18H15P.C11H10BrNO2.C10H8BrNO2.C10H10BrNO.C10H12O3.C7H10BNO2.C5H9ClO2.C5H11NO.CH2O3.B.3ClH.2K.2Li.Na.2H2O.Pd.2H/c1-3-31-27(30)16-22-8-4-5-10-26(22)32-18-20-14-24(21-9-6-7-19(13-21)17-28)23-11-12-29(2)25(23)15-20;1-3-24-20(23)12-15-6-4-5-7-19(15)25-13-14-10-17(21)16-8-9-22(2)18(16)11-14;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-13-4-3-8-9(12)5-7(6-10(8)13)11(14)15-2;1-12-3-2-7-8(11)4-6(10(13)14)5-9(7)12;1-12-3-2-8-9(11)4-7(6-13)5-10(8)12;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;2-1-4-3;;;;;;;;;;;;;;/h4-15H,3,16-18,28H2,1-2H3;4-11H,3,12-13H2,1-2H3;2*1-15H;3-6H,1-2H3;2-5H,1H3,(H,13,14);2-5,13H,6H2,1H3;3-6,11H,2,7H2,1H3;1-4,10-11H,5,9H2;4H,3H2,1-2H3;2-5H2,1H3;1,3H;;3*1H;;;;;;2*1H2;;;/q;;;;;;;;;;;;;;;;5*+1;;;+2;2*-1/p-5
InChIKeyGEFNCNQGYSZUES-UHFFFAOYSA-I
XLogP11.34
TPSA466.70 Ų
H-Bond Donors7
H-Bond Acceptors31
Rotatable Bonds31
Heavy Atoms192
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003123.31
LogP ≤ 511.34
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1031

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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158282792?
The IUPAC name of CID 158282792 (CID 158282792) is not available.
What is the SMILES notation for CID 158282792?
The canonical SMILES for CID 158282792 is CC(C)COC(=O)Cl.CCOC(=O)Cc1ccccc1O.CCOC(=O)Cc1ccccc1OCc1cc(-c2cccc(CN)c2)c2ccn(C)c2c1.CCOC(=O)Cc1ccccc1OCc1cc(Br)c2ccn(C)c2c1.CN1CCOCC1.COC(=O)c1cc(Br)c2ccn(C)c2c1.Cl.Cl[Pd]Cl.Cn1ccc2c(Br)cc(C(=O)O)cc21.Cn1ccc2c(Br)cc(CO)cc21.NCc1cccc(B(O)O)c1.O=CO[O-].[B].[H-].[H-].[K+].[K+].[Li+].[Li+].[Na+].[OH-].[OH-].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of CID 158282792?
The InChIKey is GEFNCNQGYSZUES-UHFFFAOYSA-I. The full InChI is InChI=1S/C27H28N2O3.C20H20BrNO3.2C18H15P.C11H10BrNO2.C10H8BrNO2.C10H10BrNO.C10H12O3.C7H10BNO2.C5H9ClO2.C5H11NO.CH2O3.B.3ClH.2K.2Li.Na.2H2O.Pd.2H/c1-3-31-27(30)16-22-8-4-5-10-26(22)32-18-20-14-24(21-9-6-7-19(13-21)17-28)23-11-12-29(2)25(23)15-20;1-3-24-20(23)12-15-6-4-5-7-19(15)25-13-14-10-17(21)16-8-9-22(2)18(16)11-14;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-13-4-3-8-9(12)5-7(6-10(8)13)11(14)15-2;1-12-3-2-7-8(11)4-6(10(13)14)5-9(7)12;1-12-3-2-8-9(11)4-7(6-13)5-10(8)12;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;2-1-4-3;;;;;;;;;;;;;;/h4-15H,3,16-18,28H2,1-2H3;4-11H,3,12-13H2,1-2H3;2*1-15H;3-6H,1-2H3;2-5H,1H3,(H,13,14);2-5,13H,6H2,1H3;3-6,11H,2,7H2,1H3;1-4,10-11H,5,9H2;4H,3H2,1-2H3;2-5H2,1H3;1,3H;;3*1H;;;;;;2*1H2;;;/q;;;;;;;;;;;;;;;;5*+1;;;+2;2*-1/p-5.
What are the key properties of CID 158282792?
CID 158282792 has a molecular weight of 3123.31 g/mol, XLogP of 11.34, 31 rotatable bonds, 7 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158282792 is sourced from PubChem (CID 158282792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).