CID 161163837

C46H56BBrF14N10O6 — CID 161163837

IUPAC—
SMILES[2H]C([2H])(n1cnnn1)C(O)(c1ccc(F)cc1F)C(F)(F)c1ccc(Br)cn1.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H]c1c([2H])c(-c2ccc(C(F)(F)C(O)(c3ccc(F)cc3F)C([2H])([2H])n3cnnn3)nc2)c([2H])c([2H])c1OCC(F)(F)F.[2H]c1c([2H])c(B(O)O)c([2H])c([2H])c1OCC(F)(F)F
InChIInChI=1S/C23H16F7N5O2.C15H10BrF4N5O.C8H8BF3O3.11H2/c24-16-4-7-18(19(25)9-16)21(36,11-35-13-32-33-34-35)23(29,30)20-8-3-15(10-31-20)14-1-5-17(6-2-14)37-12-22(26,27)28;16-9-1-4-13(21-6-9)15(19,20)14(26,7-25-8-22-23-24-25)11-3-2-10(17)5-12(11)18;10-8(11,12)5-15-7-3-1-6(2-4-7)9(13)14;;;;;;;;;;;/h1-10,13,36H,11-12H2;1-6,8,26H,7H2;1-4,13-14H,5H2;11*1H/i1D,2D,5D,6D,11D2;7D2;1D,2D,3D,4D;11*1+1D
InChIKeyUQGRAIAVEBHTMT-SUZJUPFOSA-N
MW1235.91 g/mol
LogP10.44
Rot. Bonds16

About CID 161163837

CID 161163837 (PubChem CID 161163837) has the molecular formula C46H56BBrF14N10O6 and a molecular weight of 1235.91 g/mol.

Molecular Properties

Compound NameCID 161163837
PubChem CID161163837
Molecular FormulaC46H56BBrF14N10O6
Molecular Weight1235.91 g/mol
Exact Mass1234.56
IUPAC Name—
SMILES[2H]C([2H])(n1cnnn1)C(O)(c1ccc(F)cc1F)C(F)(F)c1ccc(Br)cn1.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H]c1c([2H])c(-c2ccc(C(F)(F)C(O)(c3ccc(F)cc3F)C([2H])([2H])n3cnnn3)nc2)c([2H])c([2H])c1OCC(F)(F)F.[2H]c1c([2H])c(B(O)O)c([2H])c([2H])c1OCC(F)(F)F
InChIInChI=1S/C23H16F7N5O2.C15H10BrF4N5O.C8H8BF3O3.11H2/c24-16-4-7-18(19(25)9-16)21(36,11-35-13-32-33-34-35)23(29,30)20-8-3-15(10-31-20)14-1-5-17(6-2-14)37-12-22(26,27)28;16-9-1-4-13(21-6-9)15(19,20)14(26,7-25-8-22-23-24-25)11-3-2-10(17)5-12(11)18;10-8(11,12)5-15-7-3-1-6(2-4-7)9(13)14;;;;;;;;;;;/h1-10,13,36H,11-12H2;1-6,8,26H,7H2;1-4,13-14H,5H2;11*1H/i1D,2D,5D,6D,11D2;7D2;1D,2D,3D,4D;11*1+1D
InChIKeyUQGRAIAVEBHTMT-SUZJUPFOSA-N
XLogP10.44
TPSA212.36 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001235.91
LogP ≤ 510.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 161163837?
The IUPAC name of CID 161163837 (CID 161163837) is not available.
What is the SMILES notation for CID 161163837?
The canonical SMILES for CID 161163837 is [2H]C([2H])(n1cnnn1)C(O)(c1ccc(F)cc1F)C(F)(F)c1ccc(Br)cn1.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H]c1c([2H])c(-c2ccc(C(F)(F)C(O)(c3ccc(F)cc3F)C([2H])([2H])n3cnnn3)nc2)c([2H])c([2H])c1OCC(F)(F)F.[2H]c1c([2H])c(B(O)O)c([2H])c([2H])c1OCC(F)(F)F.
What is the InChIKey of CID 161163837?
The InChIKey is UQGRAIAVEBHTMT-SUZJUPFOSA-N. The full InChI is InChI=1S/C23H16F7N5O2.C15H10BrF4N5O.C8H8BF3O3.11H2/c24-16-4-7-18(19(25)9-16)21(36,11-35-13-32-33-34-35)23(29,30)20-8-3-15(10-31-20)14-1-5-17(6-2-14)37-12-22(26,27)28;16-9-1-4-13(21-6-9)15(19,20)14(26,7-25-8-22-23-24-25)11-3-2-10(17)5-12(11)18;10-8(11,12)5-15-7-3-1-6(2-4-7)9(13)14;;;;;;;;;;;/h1-10,13,36H,11-12H2;1-6,8,26H,7H2;1-4,13-14H,5H2;11*1H/i1D,2D,5D,6D,11D2;7D2;1D,2D,3D,4D;11*1+1D.
What are the key properties of CID 161163837?
CID 161163837 has a molecular weight of 1235.91 g/mol, XLogP of 10.44, 16 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161163837 is sourced from PubChem (CID 161163837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).