CID 158310116

C65H45BF14N13O6U — CID 158310116

IUPAC—
SMILESN#Cc1ccc(F)nc1.N#Cc1ccc(OCc2ccc(C(F)(F)C(O)(Cn3cnnn3)c3ccc(F)cc3F)nc2)nc1.N#Cc1ccc(OCc2ccc(C(F)(F)C3(c4ccc(F)cc4F)CO3)nc2)nc1.OCc1ccc(C(F)(F)C2(c3ccc(F)cc3F)CO2)nc1.[2H]CF.[B].[U]
InChIInChI=1S/C22H15F4N7O2.C21H13F4N3O2.C15H11F4NO2.C6H3FN2.CH3F.B.U/c23-16-3-4-17(18(24)7-16)21(34,12-33-13-30-31-32-33)22(25,26)19-5-1-15(10-28-19)11-35-20-6-2-14(8-27)9-29-20;22-15-3-4-16(17(23)7-15)20(12-30-20)21(24,25)18-5-1-14(10-27-18)11-29-19-6-2-13(8-26)9-28-19;16-10-2-3-11(12(17)5-10)14(8-22-14)15(18,19)13-4-1-9(7-21)6-20-13;7-6-2-1-5(3-8)4-9-6;1-2;;/h1-7,9-10,13,34H,11-12H2;1-7,9-10H,11-12H2;1-6,21H,7-8H2;1-2,4H;1H3;;/i;;;;1D;;
InChIKeyVPLVLXKITCUILK-VOEPQHRLSA-N
MW1619.98 g/mol
LogP11.26
Rot. Bonds18

About CID 158310116

CID 158310116 (PubChem CID 158310116) has the molecular formula C65H45BF14N13O6U and a molecular weight of 1619.98 g/mol.

Molecular Properties

Compound NameCID 158310116
PubChem CID158310116
Molecular FormulaC65H45BF14N13O6U
Molecular Weight1619.98 g/mol
Exact Mass1619.41
IUPAC Name—
SMILESN#Cc1ccc(F)nc1.N#Cc1ccc(OCc2ccc(C(F)(F)C(O)(Cn3cnnn3)c3ccc(F)cc3F)nc2)nc1.N#Cc1ccc(OCc2ccc(C(F)(F)C3(c4ccc(F)cc4F)CO3)nc2)nc1.OCc1ccc(C(F)(F)C2(c3ccc(F)cc3F)CO2)nc1.[2H]CF.[B].[U]
InChIInChI=1S/C22H15F4N7O2.C21H13F4N3O2.C15H11F4NO2.C6H3FN2.CH3F.B.U/c23-16-3-4-17(18(24)7-16)21(34,12-33-13-30-31-32-33)22(25,26)19-5-1-15(10-28-19)11-35-20-6-2-14(8-27)9-29-20;22-15-3-4-16(17(23)7-15)20(12-30-20)21(24,25)18-5-1-14(10-27-18)11-29-19-6-2-13(8-26)9-28-19;16-10-2-3-11(12(17)5-10)14(8-22-14)15(18,19)13-4-1-9(7-21)6-20-13;7-6-2-1-5(3-8)4-9-6;1-2;;/h1-7,9-10,13,34H,11-12H2;1-7,9-10H,11-12H2;1-6,21H,7-8H2;1-2,4H;1H3;;/i;;;;1D;;
InChIKeyVPLVLXKITCUILK-VOEPQHRLSA-N
XLogP11.26
TPSA276.29 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds18
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001619.98
LogP ≤ 511.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158310116?
The IUPAC name of CID 158310116 (CID 158310116) is not available.
What is the SMILES notation for CID 158310116?
The canonical SMILES for CID 158310116 is N#Cc1ccc(F)nc1.N#Cc1ccc(OCc2ccc(C(F)(F)C(O)(Cn3cnnn3)c3ccc(F)cc3F)nc2)nc1.N#Cc1ccc(OCc2ccc(C(F)(F)C3(c4ccc(F)cc4F)CO3)nc2)nc1.OCc1ccc(C(F)(F)C2(c3ccc(F)cc3F)CO2)nc1.[2H]CF.[B].[U].
What is the InChIKey of CID 158310116?
The InChIKey is VPLVLXKITCUILK-VOEPQHRLSA-N. The full InChI is InChI=1S/C22H15F4N7O2.C21H13F4N3O2.C15H11F4NO2.C6H3FN2.CH3F.B.U/c23-16-3-4-17(18(24)7-16)21(34,12-33-13-30-31-32-33)22(25,26)19-5-1-15(10-28-19)11-35-20-6-2-14(8-27)9-29-20;22-15-3-4-16(17(23)7-15)20(12-30-20)21(24,25)18-5-1-14(10-27-18)11-29-19-6-2-13(8-26)9-28-19;16-10-2-3-11(12(17)5-10)14(8-22-14)15(18,19)13-4-1-9(7-21)6-20-13;7-6-2-1-5(3-8)4-9-6;1-2;;/h1-7,9-10,13,34H,11-12H2;1-7,9-10H,11-12H2;1-6,21H,7-8H2;1-2,4H;1H3;;/i;;;;1D;;.
What are the key properties of CID 158310116?
CID 158310116 has a molecular weight of 1619.98 g/mol, XLogP of 11.26, 18 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158310116 is sourced from PubChem (CID 158310116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).