CID 160743996

C92H101B2N21O5P — CID 160743996

IUPAC—
SMILESC1CCOC1.CCN(C(C)C)C(C)C.Cn1cc(-c2c[nH]c3ncc(C(=O)N4CCc5ccccc54)cc23)cn1.Cn1cc(-c2c[nH]c3ncc(C(=O)O)cc23)cn1.Cn1cc(-c2c[nH]c3ncc(CN4CCc5ccccc54)cc23)cn1.Cn1cc(-c2c[nH]c3ncc(Cn4ccc5ccccc54)cc23)cn1.O=BP.[B].c1ccc2c(c1)CCN2
InChIInChI=1S/C20H17N5O.C20H19N5.C20H17N5.C12H10N4O2.C8H9N.C8H19N.C4H8O.BH2OP.B/c1-24-12-15(10-23-24)17-11-22-19-16(17)8-14(9-21-19)20(26)25-7-6-13-4-2-3-5-18(13)25;2*1-24-13-16(10-23-24)18-11-22-20-17(18)8-14(9-21-20)12-25-7-6-15-4-2-3-5-19(15)25;1-16-6-8(4-15-16)10-5-14-11-9(10)2-7(3-13-11)12(17)18;1-2-4-8-7(3-1)5-6-9-8;1-6-9(7(2)3)8(4)5;1-2-4-5-3-1;2-1-3;/h2-5,8-12H,6-7H2,1H3,(H,21,22);2-5,8-11,13H,6-7,12H2,1H3,(H,21,22);2-11,13H,12H2,1H3,(H,21,22);2-6H,1H3,(H,13,14)(H,17,18);1-4,9H,5-6H2;7-8H,6H2,1-5H3;1-4H2;3H2;
InChIKeyXSXGHHYWHUFMOY-UHFFFAOYSA-N
MW1633.56 g/mol
LogP16.34
Rot. Bonds13

About CID 160743996

CID 160743996 (PubChem CID 160743996) has the molecular formula C92H101B2N21O5P and a molecular weight of 1633.56 g/mol.

Molecular Properties

Compound NameCID 160743996
PubChem CID160743996
Molecular FormulaC92H101B2N21O5P
Molecular Weight1633.56 g/mol
Exact Mass1632.82
IUPAC Name—
SMILESC1CCOC1.CCN(C(C)C)C(C)C.Cn1cc(-c2c[nH]c3ncc(C(=O)N4CCc5ccccc54)cc23)cn1.Cn1cc(-c2c[nH]c3ncc(C(=O)O)cc23)cn1.Cn1cc(-c2c[nH]c3ncc(CN4CCc5ccccc54)cc23)cn1.Cn1cc(-c2c[nH]c3ncc(Cn4ccc5ccccc54)cc23)cn1.O=BP.[B].c1ccc2c(c1)CCN2
InChIInChI=1S/C20H17N5O.C20H19N5.C20H17N5.C12H10N4O2.C8H9N.C8H19N.C4H8O.BH2OP.B/c1-24-12-15(10-23-24)17-11-22-19-16(17)8-14(9-21-19)20(26)25-7-6-13-4-2-3-5-18(13)25;2*1-24-13-16(10-23-24)18-11-22-20-17(18)8-14(9-21-20)12-25-7-6-15-4-2-3-5-19(15)25;1-16-6-8(4-15-16)10-5-14-11-9(10)2-7(3-13-11)12(17)18;1-2-4-8-7(3-1)5-6-9-8;1-6-9(7(2)3)8(4)5;1-2-4-5-3-1;2-1-3;/h2-5,8-12H,6-7H2,1H3,(H,21,22);2-5,8-11,13H,6-7,12H2,1H3,(H,21,22);2-11,13H,12H2,1H3,(H,21,22);2-6H,1H3,(H,13,14)(H,17,18);1-4,9H,5-6H2;7-8H,6H2,1-5H3;1-4H2;3H2;
InChIKeyXSXGHHYWHUFMOY-UHFFFAOYSA-N
XLogP16.34
TPSA293.35 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds13
Heavy Atoms121
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001633.56
LogP ≤ 516.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze CID 160743996 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 160743996?
The IUPAC name of CID 160743996 (CID 160743996) is not available.
What is the SMILES notation for CID 160743996?
The canonical SMILES for CID 160743996 is C1CCOC1.CCN(C(C)C)C(C)C.Cn1cc(-c2c[nH]c3ncc(C(=O)N4CCc5ccccc54)cc23)cn1.Cn1cc(-c2c[nH]c3ncc(C(=O)O)cc23)cn1.Cn1cc(-c2c[nH]c3ncc(CN4CCc5ccccc54)cc23)cn1.Cn1cc(-c2c[nH]c3ncc(Cn4ccc5ccccc54)cc23)cn1.O=BP.[B].c1ccc2c(c1)CCN2.
What is the InChIKey of CID 160743996?
The InChIKey is XSXGHHYWHUFMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O.C20H19N5.C20H17N5.C12H10N4O2.C8H9N.C8H19N.C4H8O.BH2OP.B/c1-24-12-15(10-23-24)17-11-22-19-16(17)8-14(9-21-19)20(26)25-7-6-13-4-2-3-5-18(13)25;2*1-24-13-16(10-23-24)18-11-22-20-17(18)8-14(9-21-20)12-25-7-6-15-4-2-3-5-19(15)25;1-16-6-8(4-15-16)10-5-14-11-9(10)2-7(3-13-11)12(17)18;1-2-4-8-7(3-1)5-6-9-8;1-6-9(7(2)3)8(4)5;1-2-4-5-3-1;2-1-3;/h2-5,8-12H,6-7H2,1H3,(H,21,22);2-5,8-11,13H,6-7,12H2,1H3,(H,21,22);2-11,13H,12H2,1H3,(H,21,22);2-6H,1H3,(H,13,14)(H,17,18);1-4,9H,5-6H2;7-8H,6H2,1-5H3;1-4H2;3H2;.
What are the key properties of CID 160743996?
CID 160743996 has a molecular weight of 1633.56 g/mol, XLogP of 16.34, 13 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160743996 is sourced from PubChem (CID 160743996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).