CID 165019958

C96H123B3ClF6N25O20W- — CID 165019958

IUPAC—
SMILESC.C.C.CC(C)(O)CCc1cn2cc(NC(=O)c3cccc(C(F)(F)F)n3)c(N3CCOCC3)cc2n1.CCOC(=O)CCc1cn2cc(N)c(N3CCOCC3)cc2n1.CCOC(=O)CCc1cn2cc(NC(=O)c3cccc(C(F)(F)F)n3)c(N3CCOCC3)cc2n1.CCOC(=O)CCc1cn2cc([N+](=O)[O-])c(N3CCOCC3)cc2n1.Nc1cc(Cl)c([N+](=O)[O-])cn1.Nc1cc(N2CCOCC2)c([N+](=O)[O-])cn1.[B][B][B].[CH3-].[W]
InChIInChI=1S/C23H24F3N5O4.C23H26F3N5O3.C16H20N4O5.C16H22N4O3.C9H12N4O3.C5H4ClN3O2.3CH4.CH3.B3.W/c1-2-35-21(32)7-6-15-13-31-14-17(18(12-20(31)27-15)30-8-10-34-11-9-30)29-22(33)16-4-3-5-19(28-16)23(24,25)26;1-22(2,33)7-6-15-13-31-14-17(18(12-20(31)27-15)30-8-10-34-11-9-30)29-21(32)16-4-3-5-19(28-16)23(24,25)26;1-2-25-16(21)4-3-12-10-19-11-14(20(22)23)13(9-15(19)17-12)18-5-7-24-8-6-18;1-2-23-16(21)4-3-12-10-20-11-13(17)14(9-15(20)18-12)19-5-7-22-8-6-19;10-9-5-7(8(6-11-9)13(14)15)12-1-3-16-4-2-12;6-3-1-5(7)8-2-4(3)9(10)11;;;;;1-3-2;/h3-5,12-14H,2,6-11H2,1H3,(H,29,33);3-5,12-14,33H,6-11H2,1-2H3,(H,29,32);9-11H,2-8H2,1H3;9-11H,2-8,17H2,1H3;5-6H,1-4H2,(H2,10,11);1-2H,(H2,7,8);3*1H4;1H3;;/q;;;;;;;;;-1;;
InChIKeyYRACBVHCFVRALX-UHFFFAOYSA-N
MW2312.91 g/mol
LogP12.54
Rot. Bonds27

About CID 165019958

CID 165019958 (PubChem CID 165019958) has the molecular formula C96H123B3ClF6N25O20W- and a molecular weight of 2312.91 g/mol.

Molecular Properties

Compound NameCID 165019958
PubChem CID165019958
Molecular FormulaC96H123B3ClF6N25O20W-
Molecular Weight2312.91 g/mol
Exact Mass2311.88
IUPAC Name—
SMILESC.C.C.CC(C)(O)CCc1cn2cc(NC(=O)c3cccc(C(F)(F)F)n3)c(N3CCOCC3)cc2n1.CCOC(=O)CCc1cn2cc(N)c(N3CCOCC3)cc2n1.CCOC(=O)CCc1cn2cc(NC(=O)c3cccc(C(F)(F)F)n3)c(N3CCOCC3)cc2n1.CCOC(=O)CCc1cn2cc([N+](=O)[O-])c(N3CCOCC3)cc2n1.Nc1cc(Cl)c([N+](=O)[O-])cn1.Nc1cc(N2CCOCC2)c([N+](=O)[O-])cn1.[B][B][B].[CH3-].[W]
InChIInChI=1S/C23H24F3N5O4.C23H26F3N5O3.C16H20N4O5.C16H22N4O3.C9H12N4O3.C5H4ClN3O2.3CH4.CH3.B3.W/c1-2-35-21(32)7-6-15-13-31-14-17(18(12-20(31)27-15)30-8-10-34-11-9-30)29-22(33)16-4-3-5-19(28-16)23(24,25)26;1-22(2,33)7-6-15-13-31-14-17(18(12-20(31)27-15)30-8-10-34-11-9-30)29-21(32)16-4-3-5-19(28-16)23(24,25)26;1-2-25-16(21)4-3-12-10-19-11-14(20(22)23)13(9-15(19)17-12)18-5-7-24-8-6-18;1-2-23-16(21)4-3-12-10-20-11-13(17)14(9-15(20)18-12)19-5-7-22-8-6-19;10-9-5-7(8(6-11-9)13(14)15)12-1-3-16-4-2-12;6-3-1-5(7)8-2-4(3)9(10)11;;;;;1-3-2;/h3-5,12-14H,2,6-11H2,1H3,(H,29,33);3-5,12-14,33H,6-11H2,1-2H3,(H,29,32);9-11H,2-8H2,1H3;9-11H,2-8,17H2,1H3;5-6H,1-4H2,(H2,10,11);1-2H,(H2,7,8);3*1H4;1H3;;/q;;;;;;;;;-1;;
InChIKeyYRACBVHCFVRALX-UHFFFAOYSA-N
XLogP12.54
TPSA547.92 Ų
H-Bond Donors6
H-Bond Acceptors40
Rotatable Bonds27
Heavy Atoms152
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002312.91
LogP ≤ 512.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1040

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze CID 165019958 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 165019958?
The IUPAC name of CID 165019958 (CID 165019958) is not available.
What is the SMILES notation for CID 165019958?
The canonical SMILES for CID 165019958 is C.C.C.CC(C)(O)CCc1cn2cc(NC(=O)c3cccc(C(F)(F)F)n3)c(N3CCOCC3)cc2n1.CCOC(=O)CCc1cn2cc(N)c(N3CCOCC3)cc2n1.CCOC(=O)CCc1cn2cc(NC(=O)c3cccc(C(F)(F)F)n3)c(N3CCOCC3)cc2n1.CCOC(=O)CCc1cn2cc([N+](=O)[O-])c(N3CCOCC3)cc2n1.Nc1cc(Cl)c([N+](=O)[O-])cn1.Nc1cc(N2CCOCC2)c([N+](=O)[O-])cn1.[B][B][B].[CH3-].[W].
What is the InChIKey of CID 165019958?
The InChIKey is YRACBVHCFVRALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N5O4.C23H26F3N5O3.C16H20N4O5.C16H22N4O3.C9H12N4O3.C5H4ClN3O2.3CH4.CH3.B3.W/c1-2-35-21(32)7-6-15-13-31-14-17(18(12-20(31)27-15)30-8-10-34-11-9-30)29-22(33)16-4-3-5-19(28-16)23(24,25)26;1-22(2,33)7-6-15-13-31-14-17(18(12-20(31)27-15)30-8-10-34-11-9-30)29-21(32)16-4-3-5-19(28-16)23(24,25)26;1-2-25-16(21)4-3-12-10-19-11-14(20(22)23)13(9-15(19)17-12)18-5-7-24-8-6-18;1-2-23-16(21)4-3-12-10-20-11-13(17)14(9-15(20)18-12)19-5-7-22-8-6-19;10-9-5-7(8(6-11-9)13(14)15)12-1-3-16-4-2-12;6-3-1-5(7)8-2-4(3)9(10)11;;;;;1-3-2;/h3-5,12-14H,2,6-11H2,1H3,(H,29,33);3-5,12-14,33H,6-11H2,1-2H3,(H,29,32);9-11H,2-8H2,1H3;9-11H,2-8,17H2,1H3;5-6H,1-4H2,(H2,10,11);1-2H,(H2,7,8);3*1H4;1H3;;/q;;;;;;;;;-1;;.
What are the key properties of CID 165019958?
CID 165019958 has a molecular weight of 2312.91 g/mol, XLogP of 12.54, 27 rotatable bonds, 6 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165019958 is sourced from PubChem (CID 165019958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).