CID 159753689

C78H87BBr3ILiN12O11 — CID 159753689

IUPAC—
SMILESC1CCOC1.CCI.CCOC(=O)c1cccc(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)c1.CCOCc1cccc(C(CC)c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)c1.Cn1c(=O)c2c(nc(Cc3cccc(CO)c3)n2Cc2cccc(Br)c2)n(C)c1=O.[B].[H-].[Li+]
InChIInChI=1S/C26H29BrN4O3.C24H23BrN4O4.C22H21BrN4O3.C4H8O.C2H5I.B.Li.H/c1-5-21(19-11-7-10-18(13-19)16-34-6-2)23-28-24-22(25(32)30(4)26(33)29(24)3)31(23)15-17-9-8-12-20(27)14-17;1-4-33-23(31)17-9-5-7-15(11-17)13-19-26-21-20(22(30)28(3)24(32)27(21)2)29(19)14-16-8-6-10-18(25)12-16;1-25-20-19(21(29)26(2)22(25)30)27(12-15-6-4-8-17(23)10-15)18(24-20)11-14-5-3-7-16(9-14)13-28;1-2-4-5-3-1;1-2-3;;;/h7-14,21H,5-6,15-16H2,1-4H3;5-12H,4,13-14H2,1-3H3;3-10,28H,11-13H2,1-2H3;1-4H2;2H2,1H3;;;/q;;;;;;+1;-1
InChIKeyDJRXGGFPYJGRTG-UHFFFAOYSA-N
MW1753.00 g/mol
LogP8.64
Rot. Bonds19

About CID 159753689

CID 159753689 (PubChem CID 159753689) has the molecular formula C78H87BBr3ILiN12O11 and a molecular weight of 1753.00 g/mol.

Molecular Properties

Compound NameCID 159753689
PubChem CID159753689
Molecular FormulaC78H87BBr3ILiN12O11
Molecular Weight1753.00 g/mol
Exact Mass1749.35
IUPAC Name—
SMILESC1CCOC1.CCI.CCOC(=O)c1cccc(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)c1.CCOCc1cccc(C(CC)c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)c1.Cn1c(=O)c2c(nc(Cc3cccc(CO)c3)n2Cc2cccc(Br)c2)n(C)c1=O.[B].[H-].[Li+]
InChIInChI=1S/C26H29BrN4O3.C24H23BrN4O4.C22H21BrN4O3.C4H8O.C2H5I.B.Li.H/c1-5-21(19-11-7-10-18(13-19)16-34-6-2)23-28-24-22(25(32)30(4)26(33)29(24)3)31(23)15-17-9-8-12-20(27)14-17;1-4-33-23(31)17-9-5-7-15(11-17)13-19-26-21-20(22(30)28(3)24(32)27(21)2)29(19)14-16-8-6-10-18(25)12-16;1-25-20-19(21(29)26(2)22(25)30)27(12-15-6-4-8-17(23)10-15)18(24-20)11-14-5-3-7-16(9-14)13-28;1-2-4-5-3-1;1-2-3;;;/h7-14,21H,5-6,15-16H2,1-4H3;5-12H,4,13-14H2,1-3H3;3-10,28H,11-13H2,1-2H3;1-4H2;2H2,1H3;;;/q;;;;;;+1;-1
InChIKeyDJRXGGFPYJGRTG-UHFFFAOYSA-N
XLogP8.64
TPSA250.45 Ų
H-Bond Donors1
H-Bond Acceptors23
Rotatable Bonds19
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001753.00
LogP ≤ 58.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze CID 159753689 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 159753689?
The IUPAC name of CID 159753689 (CID 159753689) is not available.
What is the SMILES notation for CID 159753689?
The canonical SMILES for CID 159753689 is C1CCOC1.CCI.CCOC(=O)c1cccc(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)c1.CCOCc1cccc(C(CC)c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)c1.Cn1c(=O)c2c(nc(Cc3cccc(CO)c3)n2Cc2cccc(Br)c2)n(C)c1=O.[B].[H-].[Li+].
What is the InChIKey of CID 159753689?
The InChIKey is DJRXGGFPYJGRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29BrN4O3.C24H23BrN4O4.C22H21BrN4O3.C4H8O.C2H5I.B.Li.H/c1-5-21(19-11-7-10-18(13-19)16-34-6-2)23-28-24-22(25(32)30(4)26(33)29(24)3)31(23)15-17-9-8-12-20(27)14-17;1-4-33-23(31)17-9-5-7-15(11-17)13-19-26-21-20(22(30)28(3)24(32)27(21)2)29(19)14-16-8-6-10-18(25)12-16;1-25-20-19(21(29)26(2)22(25)30)27(12-15-6-4-8-17(23)10-15)18(24-20)11-14-5-3-7-16(9-14)13-28;1-2-4-5-3-1;1-2-3;;;/h7-14,21H,5-6,15-16H2,1-4H3;5-12H,4,13-14H2,1-3H3;3-10,28H,11-13H2,1-2H3;1-4H2;2H2,1H3;;;/q;;;;;;+1;-1.
What are the key properties of CID 159753689?
CID 159753689 has a molecular weight of 1753.00 g/mol, XLogP of 8.64, 19 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159753689 is sourced from PubChem (CID 159753689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).