CID 167574994

C69H59BF9N10O7- — CID 167574994

IUPAC—
SMILESC.C.CC1(C)COC(c2ccccc2N)=N1.CCC(=O)c1ccc2nc(-c3ccc(OC(F)(F)F)cc3)cn2c1.Cc1c(-c2ccc3nc(-c4ccc(OC(F)(F)F)cc4)cn3c2)[nH]c2ccccc2c1=O.[B][O-].[C-]#[N+]c1ccc2nc(-c3ccc(OC(F)(F)F)cc3)cn2c1
InChIInChI=1S/C24H16F3N3O2.C17H13F3N2O2.C15H8F3N3O.C11H14N2O.2CH4.BO/c1-14-22(29-19-5-3-2-4-18(19)23(14)31)16-8-11-21-28-20(13-30(21)12-16)15-6-9-17(10-7-15)32-24(25,26)27;1-2-15(23)12-5-8-16-21-14(10-22(16)9-12)11-3-6-13(7-4-11)24-17(18,19)20;1-19-11-4-7-14-20-13(9-21(14)8-11)10-2-5-12(6-3-10)22-15(16,17)18;1-11(2)7-14-10(13-11)8-5-3-4-6-9(8)12;;;1-2/h2-13H,1H3,(H,29,31);3-10H,2H2,1H3;2-9H;3-6H,7,12H2,1-2H3;2*1H4;/q;;;;;;-1
InChIKeyKYIFFGXGNXHOKR-UHFFFAOYSA-N
MW1322.09 g/mol
LogP16.19
Rot. Bonds10

About CID 167574994

CID 167574994 (PubChem CID 167574994) has the molecular formula C69H59BF9N10O7- and a molecular weight of 1322.09 g/mol.

Molecular Properties

Compound NameCID 167574994
PubChem CID167574994
Molecular FormulaC69H59BF9N10O7-
Molecular Weight1322.09 g/mol
Exact Mass1321.45
IUPAC Name—
SMILESC.C.CC1(C)COC(c2ccccc2N)=N1.CCC(=O)c1ccc2nc(-c3ccc(OC(F)(F)F)cc3)cn2c1.Cc1c(-c2ccc3nc(-c4ccc(OC(F)(F)F)cc4)cn3c2)[nH]c2ccccc2c1=O.[B][O-].[C-]#[N+]c1ccc2nc(-c3ccc(OC(F)(F)F)cc3)cn2c1
InChIInChI=1S/C24H16F3N3O2.C17H13F3N2O2.C15H8F3N3O.C11H14N2O.2CH4.BO/c1-14-22(29-19-5-3-2-4-18(19)23(14)31)16-8-11-21-28-20(13-30(21)12-16)15-6-9-17(10-7-15)32-24(25,26)27;1-2-15(23)12-5-8-16-21-14(10-22(16)9-12)11-3-6-13(7-4-11)24-17(18,19)20;1-19-11-4-7-14-20-13(9-21(14)8-11)10-2-5-12(6-3-10)22-15(16,17)18;1-11(2)7-14-10(13-11)8-5-3-4-6-9(8)12;;;1-2/h2-13H,1H3,(H,29,31);3-10H,2H2,1H3;2-9H;3-6H,7,12H2,1-2H3;2*1H4;/q;;;;;;-1
InChIKeyKYIFFGXGNXHOKR-UHFFFAOYSA-N
XLogP16.19
TPSA204.55 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001322.09
LogP ≤ 516.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 167574994?
The IUPAC name of CID 167574994 (CID 167574994) is not available.
What is the SMILES notation for CID 167574994?
The canonical SMILES for CID 167574994 is C.C.CC1(C)COC(c2ccccc2N)=N1.CCC(=O)c1ccc2nc(-c3ccc(OC(F)(F)F)cc3)cn2c1.Cc1c(-c2ccc3nc(-c4ccc(OC(F)(F)F)cc4)cn3c2)[nH]c2ccccc2c1=O.[B][O-].[C-]#[N+]c1ccc2nc(-c3ccc(OC(F)(F)F)cc3)cn2c1.
What is the InChIKey of CID 167574994?
The InChIKey is KYIFFGXGNXHOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F3N3O2.C17H13F3N2O2.C15H8F3N3O.C11H14N2O.2CH4.BO/c1-14-22(29-19-5-3-2-4-18(19)23(14)31)16-8-11-21-28-20(13-30(21)12-16)15-6-9-17(10-7-15)32-24(25,26)27;1-2-15(23)12-5-8-16-21-14(10-22(16)9-12)11-3-6-13(7-4-11)24-17(18,19)20;1-19-11-4-7-14-20-13(9-21(14)8-11)10-2-5-12(6-3-10)22-15(16,17)18;1-11(2)7-14-10(13-11)8-5-3-4-6-9(8)12;;;1-2/h2-13H,1H3,(H,29,31);3-10H,2H2,1H3;2-9H;3-6H,7,12H2,1-2H3;2*1H4;/q;;;;;;-1.
What are the key properties of CID 167574994?
CID 167574994 has a molecular weight of 1322.09 g/mol, XLogP of 16.19, 10 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167574994 is sourced from PubChem (CID 167574994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).