CID 159347121

C48H62B2ClF6N10O6 — CID 159347121

IUPAC—
SMILESCN(C)/C=N/c1cc(C(F)(F)F)c(B2OC(C)(C)C(C)(C)O2)cn1.Clc1cc(N2CCOCC2)nc(N2CCOCC2)c1.Nc1ccc(-c2cc(N3CCOCC3)nc(N3CCOCC3)c2)c(C(F)(F)F)c1.[B]
InChIInChI=1S/C20H23F3N4O2.C15H21BF3N3O2.C13H18ClN3O2.B/c21-20(22,23)17-13-15(24)1-2-16(17)14-11-18(26-3-7-28-8-4-26)25-19(12-14)27-5-9-29-10-6-27;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;14-11-9-12(16-1-5-18-6-2-16)15-13(10-11)17-3-7-19-8-4-17;/h1-2,11-13H,3-10,24H2;7-9H,1-6H3;9-10H,1-8H2;/b;21-9+;;
InChIKeyFUUGNIOMAGMXTO-XHVBLBEBSA-N
MW1046.15 g/mol
LogP6.67
Rot. Bonds8

About CID 159347121

CID 159347121 (PubChem CID 159347121) has the molecular formula C48H62B2ClF6N10O6 and a molecular weight of 1046.15 g/mol.

Molecular Properties

Compound NameCID 159347121
PubChem CID159347121
Molecular FormulaC48H62B2ClF6N10O6
Molecular Weight1046.15 g/mol
Exact Mass1045.46
IUPAC Name—
SMILESCN(C)/C=N/c1cc(C(F)(F)F)c(B2OC(C)(C)C(C)(C)O2)cn1.Clc1cc(N2CCOCC2)nc(N2CCOCC2)c1.Nc1ccc(-c2cc(N3CCOCC3)nc(N3CCOCC3)c2)c(C(F)(F)F)c1.[B]
InChIInChI=1S/C20H23F3N4O2.C15H21BF3N3O2.C13H18ClN3O2.B/c21-20(22,23)17-13-15(24)1-2-16(17)14-11-18(26-3-7-28-8-4-26)25-19(12-14)27-5-9-29-10-6-27;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;14-11-9-12(16-1-5-18-6-2-16)15-13(10-11)17-3-7-19-8-4-17;/h1-2,11-13H,3-10,24H2;7-9H,1-6H3;9-10H,1-8H2;/b;21-9+;;
InChIKeyFUUGNIOMAGMXTO-XHVBLBEBSA-N
XLogP6.67
TPSA148.63 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001046.15
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze CID 159347121 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 159347121?
The IUPAC name of CID 159347121 (CID 159347121) is not available.
What is the SMILES notation for CID 159347121?
The canonical SMILES for CID 159347121 is CN(C)/C=N/c1cc(C(F)(F)F)c(B2OC(C)(C)C(C)(C)O2)cn1.Clc1cc(N2CCOCC2)nc(N2CCOCC2)c1.Nc1ccc(-c2cc(N3CCOCC3)nc(N3CCOCC3)c2)c(C(F)(F)F)c1.[B].
What is the InChIKey of CID 159347121?
The InChIKey is FUUGNIOMAGMXTO-XHVBLBEBSA-N. The full InChI is InChI=1S/C20H23F3N4O2.C15H21BF3N3O2.C13H18ClN3O2.B/c21-20(22,23)17-13-15(24)1-2-16(17)14-11-18(26-3-7-28-8-4-26)25-19(12-14)27-5-9-29-10-6-27;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;14-11-9-12(16-1-5-18-6-2-16)15-13(10-11)17-3-7-19-8-4-17;/h1-2,11-13H,3-10,24H2;7-9H,1-6H3;9-10H,1-8H2;/b;21-9+;;.
What are the key properties of CID 159347121?
CID 159347121 has a molecular weight of 1046.15 g/mol, XLogP of 6.67, 8 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159347121 is sourced from PubChem (CID 159347121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).