CID 159761732

C114H116BBrCl3K2LiN9O15P2Pd- — CID 159761732

IUPAC—
SMILESC.CCOC(=O)Cc1ccccc1OCc1cc(-c2cccc(CN)c2)c2cnn(C)c2c1.CCOC(=O)Cc1ccccc1OCc1cc(Br)c2cnn(C)c2c1.Cl.Cl[Pd]Cl.Cn1ncc2c(-c3cccc(CN)c3)cc(COc3ccccc3CC(=O)O)cc21.NCc1cccc(B(O)O)c1.O=[C-]OO.[K].[K].[Li+].[OH-].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H27N3O3.C24H23N3O3.C19H19BrN2O3.2C18H15P.C7H10BNO2.CHO3.CH4.3ClH.2K.Li.H2O.Pd/c1-3-31-26(30)14-21-8-4-5-10-25(21)32-17-19-12-22(20-9-6-7-18(11-20)15-27)23-16-28-29(2)24(23)13-19;1-27-22-11-17(15-30-23-8-3-2-6-19(23)12-24(28)29)10-20(21(22)14-26-27)18-7-4-5-16(9-18)13-25;1-3-24-19(23)10-14-6-4-5-7-18(14)25-12-13-8-16(20)15-11-21-22(2)17(15)9-13;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;9-5-6-2-1-3-7(4-6)8(10)11;2-1-4-3;;;;;;;;;/h4-13,16H,3,14-15,17,27H2,1-2H3;2-11,14H,12-13,15,25H2,1H3,(H,28,29);4-9,11H,3,10,12H2,1-2H3;2*1-15H;1-4,10-11H,5,9H2;3H;1H4;3*1H;;;;1H2;/q;;;;;;-1;;;;;;;+1;;+2/p-3
InChIKeyQKKBXOOZPAUBBI-UHFFFAOYSA-K
MW2302.81 g/mol
LogP16.07
Rot. Bonds30

About CID 159761732

CID 159761732 (PubChem CID 159761732) has the molecular formula C114H116BBrCl3K2LiN9O15P2Pd- and a molecular weight of 2302.81 g/mol.

Molecular Properties

Compound NameCID 159761732
PubChem CID159761732
Molecular FormulaC114H116BBrCl3K2LiN9O15P2Pd-
Molecular Weight2302.81 g/mol
Exact Mass2298.49
IUPAC Name—
SMILESC.CCOC(=O)Cc1ccccc1OCc1cc(-c2cccc(CN)c2)c2cnn(C)c2c1.CCOC(=O)Cc1ccccc1OCc1cc(Br)c2cnn(C)c2c1.Cl.Cl[Pd]Cl.Cn1ncc2c(-c3cccc(CN)c3)cc(COc3ccccc3CC(=O)O)cc21.NCc1cccc(B(O)O)c1.O=[C-]OO.[K].[K].[Li+].[OH-].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H27N3O3.C24H23N3O3.C19H19BrN2O3.2C18H15P.C7H10BNO2.CHO3.CH4.3ClH.2K.Li.H2O.Pd/c1-3-31-26(30)14-21-8-4-5-10-25(21)32-17-19-12-22(20-9-6-7-18(11-20)15-27)23-16-28-29(2)24(23)13-19;1-27-22-11-17(15-30-23-8-3-2-6-19(23)12-24(28)29)10-20(21(22)14-26-27)18-7-4-5-16(9-18)13-25;1-3-24-19(23)10-14-6-4-5-7-18(14)25-12-13-8-16(20)15-11-21-22(2)17(15)9-13;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;9-5-6-2-1-3-7(4-6)8(10)11;2-1-4-3;;;;;;;;;/h4-13,16H,3,14-15,17,27H2,1-2H3;2-11,14H,12-13,15,25H2,1H3,(H,28,29);4-9,11H,3,10,12H2,1-2H3;2*1-15H;1-4,10-11H,5,9H2;3H;1H4;3*1H;;;;1H2;/q;;;;;;-1;;;;;;;+1;;+2/p-3
InChIKeyQKKBXOOZPAUBBI-UHFFFAOYSA-K
XLogP16.07
TPSA366.10 Ų
H-Bond Donors7
H-Bond Acceptors23
Rotatable Bonds30
Heavy Atoms149
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002302.81
LogP ≤ 516.07
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159761732?
The IUPAC name of CID 159761732 (CID 159761732) is not available.
What is the SMILES notation for CID 159761732?
The canonical SMILES for CID 159761732 is C.CCOC(=O)Cc1ccccc1OCc1cc(-c2cccc(CN)c2)c2cnn(C)c2c1.CCOC(=O)Cc1ccccc1OCc1cc(Br)c2cnn(C)c2c1.Cl.Cl[Pd]Cl.Cn1ncc2c(-c3cccc(CN)c3)cc(COc3ccccc3CC(=O)O)cc21.NCc1cccc(B(O)O)c1.O=[C-]OO.[K].[K].[Li+].[OH-].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of CID 159761732?
The InChIKey is QKKBXOOZPAUBBI-UHFFFAOYSA-K. The full InChI is InChI=1S/C26H27N3O3.C24H23N3O3.C19H19BrN2O3.2C18H15P.C7H10BNO2.CHO3.CH4.3ClH.2K.Li.H2O.Pd/c1-3-31-26(30)14-21-8-4-5-10-25(21)32-17-19-12-22(20-9-6-7-18(11-20)15-27)23-16-28-29(2)24(23)13-19;1-27-22-11-17(15-30-23-8-3-2-6-19(23)12-24(28)29)10-20(21(22)14-26-27)18-7-4-5-16(9-18)13-25;1-3-24-19(23)10-14-6-4-5-7-18(14)25-12-13-8-16(20)15-11-21-22(2)17(15)9-13;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;9-5-6-2-1-3-7(4-6)8(10)11;2-1-4-3;;;;;;;;;/h4-13,16H,3,14-15,17,27H2,1-2H3;2-11,14H,12-13,15,25H2,1H3,(H,28,29);4-9,11H,3,10,12H2,1-2H3;2*1-15H;1-4,10-11H,5,9H2;3H;1H4;3*1H;;;;1H2;/q;;;;;;-1;;;;;;;+1;;+2/p-3.
What are the key properties of CID 159761732?
CID 159761732 has a molecular weight of 2302.81 g/mol, XLogP of 16.07, 30 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159761732 is sourced from PubChem (CID 159761732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).