CID 158165089

C77H92B3Br3F4N11O12S — CID 158165089

IUPAC—
SMILESCC(C)(C)OC(=O)c1ccc(-c2cc(Br)cnc2N)cc1F.CC(C)(C)OC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1F.CCn1cc(-c2cnc(N)c(-c3ccc(C(=O)OC(C)(C)C)c(F)c3)c2)cn1.CCn1cc(B2OC(C)(C)C(C)(C)O2)cn1.Nc1ncccc1Br.O=C(O)c1ccc(Br)cc1F.[B]=NS
InChIInChI=1S/C21H23FN4O2.C17H24BFO4.C16H16BrFN2O2.C11H19BN2O2.C7H4BrFO2.C5H5BrN2.BHNS/c1-5-26-12-15(11-25-26)14-8-17(19(23)24-10-14)13-6-7-16(18(22)9-13)20(27)28-21(2,3)4;1-15(2,3)21-14(20)12-9-8-11(10-13(12)19)18-22-16(4,5)17(6,7)23-18;1-16(2,3)22-15(21)11-5-4-9(6-13(11)18)12-7-10(17)8-20-14(12)19;1-6-14-8-9(7-13-14)12-15-10(2,3)11(4,5)16-12;8-4-1-2-5(7(10)11)6(9)3-4;6-4-2-1-3-8-5(4)7;1-2-3/h6-12H,5H2,1-4H3,(H2,23,24);8-10H,1-7H3;4-8H,1-3H3,(H2,19,20);7-8H,6H2,1-5H3;1-3H,(H,10,11);1-3H,(H2,7,8);3H
InChIKeyVGCFIWRELUFHJZ-UHFFFAOYSA-N
MW1743.85 g/mol
LogP16.67
Rot. Bonds11

About CID 158165089

CID 158165089 (PubChem CID 158165089) has the molecular formula C77H92B3Br3F4N11O12S and a molecular weight of 1743.85 g/mol.

Molecular Properties

Compound NameCID 158165089
PubChem CID158165089
Molecular FormulaC77H92B3Br3F4N11O12S
Molecular Weight1743.85 g/mol
Exact Mass1740.44
IUPAC Name—
SMILESCC(C)(C)OC(=O)c1ccc(-c2cc(Br)cnc2N)cc1F.CC(C)(C)OC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1F.CCn1cc(-c2cnc(N)c(-c3ccc(C(=O)OC(C)(C)C)c(F)c3)c2)cn1.CCn1cc(B2OC(C)(C)C(C)(C)O2)cn1.Nc1ncccc1Br.O=C(O)c1ccc(Br)cc1F.[B]=NS
InChIInChI=1S/C21H23FN4O2.C17H24BFO4.C16H16BrFN2O2.C11H19BN2O2.C7H4BrFO2.C5H5BrN2.BHNS/c1-5-26-12-15(11-25-26)14-8-17(19(23)24-10-14)13-6-7-16(18(22)9-13)20(27)28-21(2,3)4;1-15(2,3)21-14(20)12-9-8-11(10-13(12)19)18-22-16(4,5)17(6,7)23-18;1-16(2,3)22-15(21)11-5-4-9(6-13(11)18)12-7-10(17)8-20-14(12)19;1-6-14-8-9(7-13-14)12-15-10(2,3)11(4,5)16-12;8-4-1-2-5(7(10)11)6(9)3-4;6-4-2-1-3-8-5(4)7;1-2-3/h6-12H,5H2,1-4H3,(H2,23,24);8-10H,1-7H3;4-8H,1-3H3,(H2,19,20);7-8H,6H2,1-5H3;1-3H,(H,10,11);1-3H,(H2,7,8);3H
InChIKeyVGCFIWRELUFHJZ-UHFFFAOYSA-N
XLogP16.67
TPSA317.85 Ų
H-Bond Donors5
H-Bond Acceptors23
Rotatable Bonds11
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001743.85
LogP ≤ 516.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158165089?
The IUPAC name of CID 158165089 (CID 158165089) is not available.
What is the SMILES notation for CID 158165089?
The canonical SMILES for CID 158165089 is CC(C)(C)OC(=O)c1ccc(-c2cc(Br)cnc2N)cc1F.CC(C)(C)OC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1F.CCn1cc(-c2cnc(N)c(-c3ccc(C(=O)OC(C)(C)C)c(F)c3)c2)cn1.CCn1cc(B2OC(C)(C)C(C)(C)O2)cn1.Nc1ncccc1Br.O=C(O)c1ccc(Br)cc1F.[B]=NS.
What is the InChIKey of CID 158165089?
The InChIKey is VGCFIWRELUFHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O2.C17H24BFO4.C16H16BrFN2O2.C11H19BN2O2.C7H4BrFO2.C5H5BrN2.BHNS/c1-5-26-12-15(11-25-26)14-8-17(19(23)24-10-14)13-6-7-16(18(22)9-13)20(27)28-21(2,3)4;1-15(2,3)21-14(20)12-9-8-11(10-13(12)19)18-22-16(4,5)17(6,7)23-18;1-16(2,3)22-15(21)11-5-4-9(6-13(11)18)12-7-10(17)8-20-14(12)19;1-6-14-8-9(7-13-14)12-15-10(2,3)11(4,5)16-12;8-4-1-2-5(7(10)11)6(9)3-4;6-4-2-1-3-8-5(4)7;1-2-3/h6-12H,5H2,1-4H3,(H2,23,24);8-10H,1-7H3;4-8H,1-3H3,(H2,19,20);7-8H,6H2,1-5H3;1-3H,(H,10,11);1-3H,(H2,7,8);3H.
What are the key properties of CID 158165089?
CID 158165089 has a molecular weight of 1743.85 g/mol, XLogP of 16.67, 11 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158165089 is sourced from PubChem (CID 158165089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).