CID 167621859

C89H87BCl8LiN25O13 — CID 167621859

IUPAC—
SMILESCC(C#N)CC(=O)c1ccc(-c2nc(Nc3cnn(C4CC4)c3)ncc2Cl)cc1.COC(=O)c1ccc(-c2nc(Cl)ncc2Cl)cc1.COC(=O)c1ccc(-c2nc(Nc3cnn(C4CC4)c3)ncc2Cl)cc1.C[C@H](N)C#N.Clc1ncc(Cl)c(Cl)n1.Nc1cnn(C2CC2)c1.O.O.O.O=C(O)c1ccc(-c2nc(Nc3cnn(C4CC4)c3)ncc2Cl)cc1.[B]c1ccc(C(=O)OC)cc1.[Li+].[OH-]
InChIInChI=1S/C21H19ClN6O.C18H16ClN5O2.C17H14ClN5O2.C12H8Cl2N2O2.C8H7BO2.C6H9N3.C4HCl3N2.C3H6N2.Li.4H2O/c1-13(9-23)8-19(29)14-2-4-15(5-3-14)20-18(22)11-24-21(27-20)26-16-10-25-28(12-16)17-6-7-17;1-26-17(25)12-4-2-11(3-5-12)16-15(19)9-20-18(23-16)22-13-8-21-24(10-13)14-6-7-14;18-14-8-19-17(21-12-7-20-23(9-12)13-5-6-13)22-15(14)10-1-3-11(4-2-10)16(24)25;1-18-11(17)8-4-2-7(3-5-8)10-9(13)6-15-12(14)16-10;1-11-8(10)6-2-4-7(9)5-3-6;7-5-3-8-9(4-5)6-1-2-6;5-2-1-8-4(7)9-3(2)6;1-3(5)2-4;;;;;/h2-5,10-13,17H,6-8H2,1H3,(H,24,26,27);2-5,8-10,14H,6-7H2,1H3,(H,20,22,23);1-4,7-9,13H,5-6H2,(H,24,25)(H,19,21,22);2-6H,1H3;2-5H,1H3;3-4,6H,1-2,7H2;1H;3H,5H2,1H3;;4*1H2/q;;;;;;;;+1;;;;/p-1/t;;;;;;;3-;;;;;/m.......0...../s1
InChIKeyVZRLJZHRZWIJNY-NTTSHHQHSA-M
MW2016.21 g/mol
LogP13.38
Rot. Bonds21

About CID 167621859

CID 167621859 (PubChem CID 167621859) has the molecular formula C89H87BCl8LiN25O13 and a molecular weight of 2016.21 g/mol.

Molecular Properties

Compound NameCID 167621859
PubChem CID167621859
Molecular FormulaC89H87BCl8LiN25O13
Molecular Weight2016.21 g/mol
Exact Mass2011.47
IUPAC Name—
SMILESCC(C#N)CC(=O)c1ccc(-c2nc(Nc3cnn(C4CC4)c3)ncc2Cl)cc1.COC(=O)c1ccc(-c2nc(Cl)ncc2Cl)cc1.COC(=O)c1ccc(-c2nc(Nc3cnn(C4CC4)c3)ncc2Cl)cc1.C[C@H](N)C#N.Clc1ncc(Cl)c(Cl)n1.Nc1cnn(C2CC2)c1.O.O.O.O=C(O)c1ccc(-c2nc(Nc3cnn(C4CC4)c3)ncc2Cl)cc1.[B]c1ccc(C(=O)OC)cc1.[Li+].[OH-]
InChIInChI=1S/C21H19ClN6O.C18H16ClN5O2.C17H14ClN5O2.C12H8Cl2N2O2.C8H7BO2.C6H9N3.C4HCl3N2.C3H6N2.Li.4H2O/c1-13(9-23)8-19(29)14-2-4-15(5-3-14)20-18(22)11-24-21(27-20)26-16-10-25-28(12-16)17-6-7-17;1-26-17(25)12-4-2-11(3-5-12)16-15(19)9-20-18(23-16)22-13-8-21-24(10-13)14-6-7-14;18-14-8-19-17(21-12-7-20-23(9-12)13-5-6-13)22-15(14)10-1-3-11(4-2-10)16(24)25;1-18-11(17)8-4-2-7(3-5-8)10-9(13)6-15-12(14)16-10;1-11-8(10)6-2-4-7(9)5-3-6;7-5-3-8-9(4-5)6-1-2-6;5-2-1-8-4(7)9-3(2)6;1-3(5)2-4;;;;;/h2-5,10-13,17H,6-8H2,1H3,(H,24,26,27);2-5,8-10,14H,6-7H2,1H3,(H,20,22,23);1-4,7-9,13H,5-6H2,(H,24,25)(H,19,21,22);2-6H,1H3;2-5H,1H3;3-4,6H,1-2,7H2;1H;3H,5H2,1H3;;4*1H2/q;;;;;;;;+1;;;;/p-1/t;;;;;;;3-;;;;;/m.......0...../s1
InChIKeyVZRLJZHRZWIJNY-NTTSHHQHSA-M
XLogP13.38
TPSA593.66 Ų
H-Bond Donors6
H-Bond Acceptors34
Rotatable Bonds21
Heavy Atoms137
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002016.21
LogP ≤ 513.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 167621859?
The IUPAC name of CID 167621859 (CID 167621859) is not available.
What is the SMILES notation for CID 167621859?
The canonical SMILES for CID 167621859 is CC(C#N)CC(=O)c1ccc(-c2nc(Nc3cnn(C4CC4)c3)ncc2Cl)cc1.COC(=O)c1ccc(-c2nc(Cl)ncc2Cl)cc1.COC(=O)c1ccc(-c2nc(Nc3cnn(C4CC4)c3)ncc2Cl)cc1.C[C@H](N)C#N.Clc1ncc(Cl)c(Cl)n1.Nc1cnn(C2CC2)c1.O.O.O.O=C(O)c1ccc(-c2nc(Nc3cnn(C4CC4)c3)ncc2Cl)cc1.[B]c1ccc(C(=O)OC)cc1.[Li+].[OH-].
What is the InChIKey of CID 167621859?
The InChIKey is VZRLJZHRZWIJNY-NTTSHHQHSA-M. The full InChI is InChI=1S/C21H19ClN6O.C18H16ClN5O2.C17H14ClN5O2.C12H8Cl2N2O2.C8H7BO2.C6H9N3.C4HCl3N2.C3H6N2.Li.4H2O/c1-13(9-23)8-19(29)14-2-4-15(5-3-14)20-18(22)11-24-21(27-20)26-16-10-25-28(12-16)17-6-7-17;1-26-17(25)12-4-2-11(3-5-12)16-15(19)9-20-18(23-16)22-13-8-21-24(10-13)14-6-7-14;18-14-8-19-17(21-12-7-20-23(9-12)13-5-6-13)22-15(14)10-1-3-11(4-2-10)16(24)25;1-18-11(17)8-4-2-7(3-5-8)10-9(13)6-15-12(14)16-10;1-11-8(10)6-2-4-7(9)5-3-6;7-5-3-8-9(4-5)6-1-2-6;5-2-1-8-4(7)9-3(2)6;1-3(5)2-4;;;;;/h2-5,10-13,17H,6-8H2,1H3,(H,24,26,27);2-5,8-10,14H,6-7H2,1H3,(H,20,22,23);1-4,7-9,13H,5-6H2,(H,24,25)(H,19,21,22);2-6H,1H3;2-5H,1H3;3-4,6H,1-2,7H2;1H;3H,5H2,1H3;;4*1H2/q;;;;;;;;+1;;;;/p-1/t;;;;;;;3-;;;;;/m.......0...../s1.
What are the key properties of CID 167621859?
CID 167621859 has a molecular weight of 2016.21 g/mol, XLogP of 13.38, 21 rotatable bonds, 6 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167621859 is sourced from PubChem (CID 167621859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).