CID 158155391

C47H61B3ClF6N11O6 — CID 158155391

IUPAC—
SMILESCN(C)/C=N/c1cc(C(F)(F)F)c(B2OC(C)(C)C(C)(C)O2)cn1.Clc1cc(N2CCOCC2)cc(N2CCOCC2)n1.Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)cc(N3CCOCC3)n2)cn1.[B][B]
InChIInChI=1S/C19H22F3N5O2.C15H21BF3N3O2.C13H18ClN3O2.B2/c20-19(21,22)15-11-17(23)24-12-14(15)16-9-13(26-1-5-28-6-2-26)10-18(25-16)27-3-7-29-8-4-27;1-13(2)14(3,4)24-16(23-13)11-8-20-12(21-9-22(5)6)7-10(11)15(17,18)19;14-12-9-11(16-1-5-18-6-2-16)10-13(15-12)17-3-7-19-8-4-17;1-2/h9-12H,1-8H2,(H2,23,24);7-9H,1-6H3;9-10H,1-8H2;/b;21-9+;;
InChIKeyZYAFMNSFIRXMSG-XHVBLBEBSA-N
MW1057.95 g/mol
LogP5.69
Rot. Bonds8

About CID 158155391

CID 158155391 (PubChem CID 158155391) has the molecular formula C47H61B3ClF6N11O6 and a molecular weight of 1057.95 g/mol.

Molecular Properties

Compound NameCID 158155391
PubChem CID158155391
Molecular FormulaC47H61B3ClF6N11O6
Molecular Weight1057.95 g/mol
Exact Mass1057.47
IUPAC Name—
SMILESCN(C)/C=N/c1cc(C(F)(F)F)c(B2OC(C)(C)C(C)(C)O2)cn1.Clc1cc(N2CCOCC2)cc(N2CCOCC2)n1.Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)cc(N3CCOCC3)n2)cn1.[B][B]
InChIInChI=1S/C19H22F3N5O2.C15H21BF3N3O2.C13H18ClN3O2.B2/c20-19(21,22)15-11-17(23)24-12-14(15)16-9-13(26-1-5-28-6-2-26)10-18(25-16)27-3-7-29-8-4-27;1-13(2)14(3,4)24-16(23-13)11-8-20-12(21-9-22(5)6)7-10(11)15(17,18)19;14-12-9-11(16-1-5-18-6-2-16)10-13(15-12)17-3-7-19-8-4-17;1-2/h9-12H,1-8H2,(H2,23,24);7-9H,1-6H3;9-10H,1-8H2;/b;21-9+;;
InChIKeyZYAFMNSFIRXMSG-XHVBLBEBSA-N
XLogP5.69
TPSA161.52 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001057.95
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158155391?
The IUPAC name of CID 158155391 (CID 158155391) is not available.
What is the SMILES notation for CID 158155391?
The canonical SMILES for CID 158155391 is CN(C)/C=N/c1cc(C(F)(F)F)c(B2OC(C)(C)C(C)(C)O2)cn1.Clc1cc(N2CCOCC2)cc(N2CCOCC2)n1.Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)cc(N3CCOCC3)n2)cn1.[B][B].
What is the InChIKey of CID 158155391?
The InChIKey is ZYAFMNSFIRXMSG-XHVBLBEBSA-N. The full InChI is InChI=1S/C19H22F3N5O2.C15H21BF3N3O2.C13H18ClN3O2.B2/c20-19(21,22)15-11-17(23)24-12-14(15)16-9-13(26-1-5-28-6-2-26)10-18(25-16)27-3-7-29-8-4-27;1-13(2)14(3,4)24-16(23-13)11-8-20-12(21-9-22(5)6)7-10(11)15(17,18)19;14-12-9-11(16-1-5-18-6-2-16)10-13(15-12)17-3-7-19-8-4-17;1-2/h9-12H,1-8H2,(H2,23,24);7-9H,1-6H3;9-10H,1-8H2;/b;21-9+;;.
What are the key properties of CID 158155391?
CID 158155391 has a molecular weight of 1057.95 g/mol, XLogP of 5.69, 8 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158155391 is sourced from PubChem (CID 158155391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).