CID 167574994

C69H59BF9N10O7- — CID 167574994

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 Name: CID 167574994
• PubChem CID: 167574994
• Molecular Formula: C69H59BF9N10O7-
• Molecular Weight: 1322.09 g/mol
• Exact Mass: 1321.45
• IUPAC Name: —
• SMILES: 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
• InChI: 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
• InChIKey: KYIFFGXGNXHOKR-UHFFFAOYSA-N
• XLogP: 16.19
• TPSA: 204.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1322.09
LogP ≤ 5	16.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

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'}

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).