CID 161163836

C46H56BBrF14N10O6 — CID 161163836

IUPAC—
SMILESOB(O)c1ccc(OCC(F)(F)F)cc1.[2H]C([2H])(n1cnnn1)C(O)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(OCC(F)(F)F)cc2)cn1.[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].[H][2H]
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/i11D2;7D2;;10*1+1D;1+1
InChIKeyUQGRAIAVEBHTMT-OTNBEYPESA-N
MW1226.86 g/mol
LogP10.44
Rot. Bonds16

About CID 161163836

CID 161163836 (PubChem CID 161163836) has the molecular formula C46H56BBrF14N10O6 and a molecular weight of 1226.86 g/mol.

Molecular Properties

Compound NameCID 161163836
PubChem CID161163836
Molecular FormulaC46H56BBrF14N10O6
Molecular Weight1226.86 g/mol
Exact Mass1225.50
IUPAC Name—
SMILESOB(O)c1ccc(OCC(F)(F)F)cc1.[2H]C([2H])(n1cnnn1)C(O)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(OCC(F)(F)F)cc2)cn1.[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].[H][2H]
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/i11D2;7D2;;10*1+1D;1+1
InChIKeyUQGRAIAVEBHTMT-OTNBEYPESA-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 ≤ 5001226.86
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 161163836?
The IUPAC name of CID 161163836 (CID 161163836) is not available.
What is the SMILES notation for CID 161163836?
The canonical SMILES for CID 161163836 is OB(O)c1ccc(OCC(F)(F)F)cc1.[2H]C([2H])(n1cnnn1)C(O)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(OCC(F)(F)F)cc2)cn1.[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].[H][2H].
What is the InChIKey of CID 161163836?
The InChIKey is UQGRAIAVEBHTMT-OTNBEYPESA-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/i11D2;7D2;;10*1+1D;1+1.
What are the key properties of CID 161163836?
CID 161163836 has a molecular weight of 1226.86 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 161163836 is sourced from PubChem (CID 161163836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).