CID 157252684

C95H76BBrClF11N14O11 — CID 157252684

IUPAC—
SMILESCOC(=O)c1cc(-c2cccn3c(-c4cccc(F)c4F)ncc23)cnc1C.COC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cnc1C.Cc1ncc(-c2cccn3c(-c4cccc(F)c4F)ncc23)cc1C(=O)O.Cc1ncc(-c2cccn3c(-c4cccc(F)c4F)ncc23)cc1C(=O)O.Fc1cccc(-c2ncc3c(Br)cccn23)c1F.NCl.Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H15F2N3O2.2C20H13F2N3O2.C14H20BNO4.C13H7BrF2N2.C7H6F3NO.ClH2N/c1-12-16(21(27)28-2)9-13(10-24-12)14-6-4-8-26-18(14)11-25-20(26)15-5-3-7-17(22)19(15)23;2*1-11-15(20(26)27)8-12(9-23-11)13-5-3-7-25-17(13)10-24-19(25)14-4-2-6-16(21)18(14)22;1-9-11(12(17)18-6)7-10(8-16-9)15-19-13(2,3)14(4,5)20-15;14-9-4-2-6-18-11(9)7-17-13(18)8-3-1-5-10(15)12(8)16;8-7(9,10)12-6-3-1-5(11)2-4-6;1-2/h3-11H,1-2H3;2*2-10H,1H3,(H,26,27);7-8H,1-6H3;1-7H;1-4H,11H2;2H2
InChIKeyAWNDCIXTCCBQNW-UHFFFAOYSA-N
MW1924.89 g/mol
LogP20.92
Rot. Bonds13

About CID 157252684

CID 157252684 (PubChem CID 157252684) has the molecular formula C95H76BBrClF11N14O11 and a molecular weight of 1924.89 g/mol.

Molecular Properties

Compound NameCID 157252684
PubChem CID157252684
Molecular FormulaC95H76BBrClF11N14O11
Molecular Weight1924.89 g/mol
Exact Mass1922.46
IUPAC Name—
SMILESCOC(=O)c1cc(-c2cccn3c(-c4cccc(F)c4F)ncc23)cnc1C.COC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cnc1C.Cc1ncc(-c2cccn3c(-c4cccc(F)c4F)ncc23)cc1C(=O)O.Cc1ncc(-c2cccn3c(-c4cccc(F)c4F)ncc23)cc1C(=O)O.Fc1cccc(-c2ncc3c(Br)cccn23)c1F.NCl.Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H15F2N3O2.2C20H13F2N3O2.C14H20BNO4.C13H7BrF2N2.C7H6F3NO.ClH2N/c1-12-16(21(27)28-2)9-13(10-24-12)14-6-4-8-26-18(14)11-25-20(26)15-5-3-7-17(22)19(15)23;2*1-11-15(20(26)27)8-12(9-23-11)13-5-3-7-25-17(13)10-24-19(25)14-4-2-6-16(21)18(14)22;1-9-11(12(17)18-6)7-10(8-16-9)15-19-13(2,3)14(4,5)20-15;14-9-4-2-6-18-11(9)7-17-13(18)8-3-1-5-10(15)12(8)16;8-7(9,10)12-6-3-1-5(11)2-4-6;1-2/h3-11H,1-2H3;2*2-10H,1H3,(H,26,27);7-8H,1-6H3;1-7H;1-4H,11H2;2H2
InChIKeyAWNDCIXTCCBQNW-UHFFFAOYSA-N
XLogP20.92
TPSA327.69 Ų
H-Bond Donors4
H-Bond Acceptors23
Rotatable Bonds13
Heavy Atoms134
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001924.89
LogP ≤ 520.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157252684?
The IUPAC name of CID 157252684 (CID 157252684) is not available.
What is the SMILES notation for CID 157252684?
The canonical SMILES for CID 157252684 is COC(=O)c1cc(-c2cccn3c(-c4cccc(F)c4F)ncc23)cnc1C.COC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cnc1C.Cc1ncc(-c2cccn3c(-c4cccc(F)c4F)ncc23)cc1C(=O)O.Cc1ncc(-c2cccn3c(-c4cccc(F)c4F)ncc23)cc1C(=O)O.Fc1cccc(-c2ncc3c(Br)cccn23)c1F.NCl.Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of CID 157252684?
The InChIKey is AWNDCIXTCCBQNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2N3O2.2C20H13F2N3O2.C14H20BNO4.C13H7BrF2N2.C7H6F3NO.ClH2N/c1-12-16(21(27)28-2)9-13(10-24-12)14-6-4-8-26-18(14)11-25-20(26)15-5-3-7-17(22)19(15)23;2*1-11-15(20(26)27)8-12(9-23-11)13-5-3-7-25-17(13)10-24-19(25)14-4-2-6-16(21)18(14)22;1-9-11(12(17)18-6)7-10(8-16-9)15-19-13(2,3)14(4,5)20-15;14-9-4-2-6-18-11(9)7-17-13(18)8-3-1-5-10(15)12(8)16;8-7(9,10)12-6-3-1-5(11)2-4-6;1-2/h3-11H,1-2H3;2*2-10H,1H3,(H,26,27);7-8H,1-6H3;1-7H;1-4H,11H2;2H2.
What are the key properties of CID 157252684?
CID 157252684 has a molecular weight of 1924.89 g/mol, XLogP of 20.92, 13 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157252684 is sourced from PubChem (CID 157252684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).