CID 158364691

C113H142BBrF3LiN19O10S — CID 158364691

IUPAC—
SMILESCC(C)(C)OC(=O)N1CCC2(CCNCC2)CC1.CCOC(=O)[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@H]1CC.CCOC(=O)[C@@H]1CNC[C@H]1CC.CC[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@H]1CN1CCC2(CCNCC2)CC1.CC[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@H]1CO.CC[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@H]1COS(=O)(=O)C(F)(F)F.N#Cc1ccc(Br)c2cccnc12.[B].[H-].[Li+]
InChIInChI=1S/C26H35N5.C19H21N3O2.C18H18F3N3O3S.C17H19N3O.C14H26N2O2.C10H5BrN2.C9H17NO2.B.Li.H/c1-2-20-18-31(24-6-5-21(16-27)25-23(24)4-3-11-29-25)19-22(20)17-30-14-9-26(10-15-30)7-12-28-13-8-26;1-3-13-11-22(12-16(13)19(23)24-4-2)17-8-7-14(10-20)18-15(17)6-5-9-21-18;1-2-12-9-24(10-14(12)11-27-28(25,26)18(19,20)21)16-6-5-13(8-22)17-15(16)4-3-7-23-17;1-2-12-9-20(10-14(12)11-21)16-6-5-13(8-18)17-15(16)4-3-7-19-17;1-13(2,3)18-12(17)16-10-6-14(7-11-16)4-8-15-9-5-14;11-9-4-3-7(6-12)10-8(9)2-1-5-13-10;1-3-7-5-10-6-8(7)9(11)12-4-2;;;/h3-6,11,20,22,28H,2,7-10,12-15,17-19H2,1H3;5-9,13,16H,3-4,11-12H2,1-2H3;3-7,12,14H,2,9-11H2,1H3;3-7,12,14,21H,2,9-11H2,1H3;15H,4-11H2,1-3H3;1-5H;7-8,10H,3-6H2,1-2H3;;;/q;;;;;;;;+1;-1/t20-,22-;13-,16-;2*12-,14+;;;7-,8-;;;/m1111..1.../s1
InChIKeyQISQAWNOJYOQOS-SESBJQGISA-N
MW2113.22 g/mol
LogP15.95
Rot. Bonds19

About CID 158364691

CID 158364691 (PubChem CID 158364691) has the molecular formula C113H142BBrF3LiN19O10S and a molecular weight of 2113.22 g/mol.

Molecular Properties

Compound NameCID 158364691
PubChem CID158364691
Molecular FormulaC113H142BBrF3LiN19O10S
Molecular Weight2113.22 g/mol
Exact Mass2111.03
IUPAC Name—
SMILESCC(C)(C)OC(=O)N1CCC2(CCNCC2)CC1.CCOC(=O)[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@H]1CC.CCOC(=O)[C@@H]1CNC[C@H]1CC.CC[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@H]1CN1CCC2(CCNCC2)CC1.CC[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@H]1CO.CC[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@H]1COS(=O)(=O)C(F)(F)F.N#Cc1ccc(Br)c2cccnc12.[B].[H-].[Li+]
InChIInChI=1S/C26H35N5.C19H21N3O2.C18H18F3N3O3S.C17H19N3O.C14H26N2O2.C10H5BrN2.C9H17NO2.B.Li.H/c1-2-20-18-31(24-6-5-21(16-27)25-23(24)4-3-11-29-25)19-22(20)17-30-14-9-26(10-15-30)7-12-28-13-8-26;1-3-13-11-22(12-16(13)19(23)24-4-2)17-8-7-14(10-20)18-15(17)6-5-9-21-18;1-2-12-9-24(10-14(12)11-27-28(25,26)18(19,20)21)16-6-5-13(8-22)17-15(16)4-3-7-23-17;1-2-12-9-20(10-14(12)11-21)16-6-5-13(8-18)17-15(16)4-3-7-19-17;1-13(2,3)18-12(17)16-10-6-14(7-11-16)4-8-15-9-5-14;11-9-4-3-7(6-12)10-8(9)2-1-5-13-10;1-3-7-5-10-6-8(7)9(11)12-4-2;;;/h3-6,11,20,22,28H,2,7-10,12-15,17-19H2,1H3;5-9,13,16H,3-4,11-12H2,1-2H3;3-7,12,14H,2,9-11H2,1H3;3-7,12,14,21H,2,9-11H2,1H3;15H,4-11H2,1-3H3;1-5H;7-8,10H,3-6H2,1-2H3;;;/q;;;;;;;;+1;-1/t20-,22-;13-,16-;2*12-,14+;;;7-,8-;;;/m1111..1.../s1
InChIKeyQISQAWNOJYOQOS-SESBJQGISA-N
XLogP15.95
TPSA381.43 Ų
H-Bond Donors4
H-Bond Acceptors28
Rotatable Bonds19
Heavy Atoms149
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002113.22
LogP ≤ 515.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158364691?
The IUPAC name of CID 158364691 (CID 158364691) is not available.
What is the SMILES notation for CID 158364691?
The canonical SMILES for CID 158364691 is CC(C)(C)OC(=O)N1CCC2(CCNCC2)CC1.CCOC(=O)[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@H]1CC.CCOC(=O)[C@@H]1CNC[C@H]1CC.CC[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@H]1CN1CCC2(CCNCC2)CC1.CC[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@H]1CO.CC[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@H]1COS(=O)(=O)C(F)(F)F.N#Cc1ccc(Br)c2cccnc12.[B].[H-].[Li+].
What is the InChIKey of CID 158364691?
The InChIKey is QISQAWNOJYOQOS-SESBJQGISA-N. The full InChI is InChI=1S/C26H35N5.C19H21N3O2.C18H18F3N3O3S.C17H19N3O.C14H26N2O2.C10H5BrN2.C9H17NO2.B.Li.H/c1-2-20-18-31(24-6-5-21(16-27)25-23(24)4-3-11-29-25)19-22(20)17-30-14-9-26(10-15-30)7-12-28-13-8-26;1-3-13-11-22(12-16(13)19(23)24-4-2)17-8-7-14(10-20)18-15(17)6-5-9-21-18;1-2-12-9-24(10-14(12)11-27-28(25,26)18(19,20)21)16-6-5-13(8-22)17-15(16)4-3-7-23-17;1-2-12-9-20(10-14(12)11-21)16-6-5-13(8-18)17-15(16)4-3-7-19-17;1-13(2,3)18-12(17)16-10-6-14(7-11-16)4-8-15-9-5-14;11-9-4-3-7(6-12)10-8(9)2-1-5-13-10;1-3-7-5-10-6-8(7)9(11)12-4-2;;;/h3-6,11,20,22,28H,2,7-10,12-15,17-19H2,1H3;5-9,13,16H,3-4,11-12H2,1-2H3;3-7,12,14H,2,9-11H2,1H3;3-7,12,14,21H,2,9-11H2,1H3;15H,4-11H2,1-3H3;1-5H;7-8,10H,3-6H2,1-2H3;;;/q;;;;;;;;+1;-1/t20-,22-;13-,16-;2*12-,14+;;;7-,8-;;;/m1111..1.../s1.
What are the key properties of CID 158364691?
CID 158364691 has a molecular weight of 2113.22 g/mol, XLogP of 15.95, 19 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158364691 is sourced from PubChem (CID 158364691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).