CID 158352087

C86H93B3BrCl2F7N18O10 — CID 158352087

IUPAC—
SMILESCC(=O)CCl.CC(C)(O)C(C)(C)O.Cc1cn2cc(-c3cc(=O)n4cc(F)ccc4n3)cc(F)c2n1.Cc1cn2cc(-c3cc(=O)n4cc(N5CCNCC5)ccc4n3)cc(F)c2n1.Cc1cn2cc(B3OC(C)(C)C(C)(C)O3)cc(F)c2n1.Cc1cn2cc(Br)cc(F)c2n1.Nc1ncccc1F.O=c1cc(Cl)nc2ccc(F)cn12.[B]B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C20H19FN6O.C16H10F2N4O.C14H18BFN2O2.C8H6BrFN2.C8H4ClFN2O.C6H12B2O2.C6H14O2.C5H5FN2.C3H5ClO/c1-13-10-26-11-14(8-16(21)20(26)23-13)17-9-19(28)27-12-15(2-3-18(27)24-17)25-6-4-22-5-7-25;1-9-6-21-7-10(4-12(18)16(21)19-9)13-5-15(23)22-8-11(17)2-3-14(22)20-13;1-9-7-18-8-10(6-11(16)12(18)17-9)15-19-13(2,3)14(4,5)20-15;1-5-3-12-4-6(9)2-7(10)8(12)11-5;9-6-3-8(13)12-4-5(10)1-2-7(12)11-6;1-5(2)6(3,4)10-8(7)9-5;1-5(2,7)6(3,4)8;6-4-2-1-3-8-5(4)7;1-3(5)2-4/h2-3,8-12,22H,4-7H2,1H3;2-8H,1H3;6-8H,1-5H3;2-4H,1H3;1-4H;1-4H3;7-8H,1-4H3;1-3H,(H2,7,8);2H2,1H3
InChIKeyUMRHATVNTNXBCL-UHFFFAOYSA-N
MW1855.04 g/mol
LogP13.46
Rot. Bonds6

About CID 158352087

CID 158352087 (PubChem CID 158352087) has the molecular formula C86H93B3BrCl2F7N18O10 and a molecular weight of 1855.04 g/mol.

Molecular Properties

Compound NameCID 158352087
PubChem CID158352087
Molecular FormulaC86H93B3BrCl2F7N18O10
Molecular Weight1855.04 g/mol
Exact Mass1852.60
IUPAC Name—
SMILESCC(=O)CCl.CC(C)(O)C(C)(C)O.Cc1cn2cc(-c3cc(=O)n4cc(F)ccc4n3)cc(F)c2n1.Cc1cn2cc(-c3cc(=O)n4cc(N5CCNCC5)ccc4n3)cc(F)c2n1.Cc1cn2cc(B3OC(C)(C)C(C)(C)O3)cc(F)c2n1.Cc1cn2cc(Br)cc(F)c2n1.Nc1ncccc1F.O=c1cc(Cl)nc2ccc(F)cn12.[B]B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C20H19FN6O.C16H10F2N4O.C14H18BFN2O2.C8H6BrFN2.C8H4ClFN2O.C6H12B2O2.C6H14O2.C5H5FN2.C3H5ClO/c1-13-10-26-11-14(8-16(21)20(26)23-13)17-9-19(28)27-12-15(2-3-18(27)24-17)25-6-4-22-5-7-25;1-9-6-21-7-10(4-12(18)16(21)19-9)13-5-15(23)22-8-11(17)2-3-14(22)20-13;1-9-7-18-8-10(6-11(16)12(18)17-9)15-19-13(2,3)14(4,5)20-15;1-5-3-12-4-6(9)2-7(10)8(12)11-5;9-6-3-8(13)12-4-5(10)1-2-7(12)11-6;1-5(2)6(3,4)10-8(7)9-5;1-5(2,7)6(3,4)8;6-4-2-1-3-8-5(4)7;1-3(5)2-4/h2-3,8-12,22H,4-7H2,1H3;2-8H,1H3;6-8H,1-5H3;2-4H,1H3;1-4H;1-4H3;7-8H,1-4H3;1-3H,(H2,7,8);2H2,1H3
InChIKeyUMRHATVNTNXBCL-UHFFFAOYSA-N
XLogP13.46
TPSA320.94 Ų
H-Bond Donors4
H-Bond Acceptors28
Rotatable Bonds6
Heavy Atoms127
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001855.04
LogP ≤ 513.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 158352087?
The IUPAC name of CID 158352087 (CID 158352087) is not available.
What is the SMILES notation for CID 158352087?
The canonical SMILES for CID 158352087 is CC(=O)CCl.CC(C)(O)C(C)(C)O.Cc1cn2cc(-c3cc(=O)n4cc(F)ccc4n3)cc(F)c2n1.Cc1cn2cc(-c3cc(=O)n4cc(N5CCNCC5)ccc4n3)cc(F)c2n1.Cc1cn2cc(B3OC(C)(C)C(C)(C)O3)cc(F)c2n1.Cc1cn2cc(Br)cc(F)c2n1.Nc1ncccc1F.O=c1cc(Cl)nc2ccc(F)cn12.[B]B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of CID 158352087?
The InChIKey is UMRHATVNTNXBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN6O.C16H10F2N4O.C14H18BFN2O2.C8H6BrFN2.C8H4ClFN2O.C6H12B2O2.C6H14O2.C5H5FN2.C3H5ClO/c1-13-10-26-11-14(8-16(21)20(26)23-13)17-9-19(28)27-12-15(2-3-18(27)24-17)25-6-4-22-5-7-25;1-9-6-21-7-10(4-12(18)16(21)19-9)13-5-15(23)22-8-11(17)2-3-14(22)20-13;1-9-7-18-8-10(6-11(16)12(18)17-9)15-19-13(2,3)14(4,5)20-15;1-5-3-12-4-6(9)2-7(10)8(12)11-5;9-6-3-8(13)12-4-5(10)1-2-7(12)11-6;1-5(2)6(3,4)10-8(7)9-5;1-5(2,7)6(3,4)8;6-4-2-1-3-8-5(4)7;1-3(5)2-4/h2-3,8-12,22H,4-7H2,1H3;2-8H,1H3;6-8H,1-5H3;2-4H,1H3;1-4H;1-4H3;7-8H,1-4H3;1-3H,(H2,7,8);2H2,1H3.
What are the key properties of CID 158352087?
CID 158352087 has a molecular weight of 1855.04 g/mol, XLogP of 13.46, 6 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158352087 is sourced from PubChem (CID 158352087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).