CID 11072757

C26H30BF3N6O4SW- — CID 11072757

IUPAC—
SMILESCC#Cc1ccccc1.Cc1cc(C)n([B-](n2nc(C)cc2C)n2nc(C)cc2C)n1.O=S(=O)(O)C(F)(F)F.[C-]#[O+].[W]
InChIInChI=1S/C15H21BN6.C9H8.CHF3O3S.CO.W/c1-10-7-13(4)20(17-10)16(21-14(5)8-11(2)18-21)22-15(6)9-12(3)19-22;1-2-6-9-7-4-3-5-8-9;2-1(3,4)8(5,6)7;1-2;/h7-9H,1-6H3;3-5,7-8H,1H3;(H,5,6,7);;/q-1;;;;
InChIKeyYPDIHHZACFPZIL-UHFFFAOYSA-N
MW774.28 g/mol
LogP4.47
Rot. Bonds3

About CID 11072757

CID 11072757 (PubChem CID 11072757) has the molecular formula C26H30BF3N6O4SW- and a molecular weight of 774.28 g/mol.

Molecular Properties

Compound NameCID 11072757
PubChem CID11072757
Molecular FormulaC26H30BF3N6O4SW-
Molecular Weight774.28 g/mol
Exact Mass774.16
IUPAC Name—
SMILESCC#Cc1ccccc1.Cc1cc(C)n([B-](n2nc(C)cc2C)n2nc(C)cc2C)n1.O=S(=O)(O)C(F)(F)F.[C-]#[O+].[W]
InChIInChI=1S/C15H21BN6.C9H8.CHF3O3S.CO.W/c1-10-7-13(4)20(17-10)16(21-14(5)8-11(2)18-21)22-15(6)9-12(3)19-22;1-2-6-9-7-4-3-5-8-9;2-1(3,4)8(5,6)7;1-2;/h7-9H,1-6H3;3-5,7-8H,1H3;(H,5,6,7);;/q-1;;;;
InChIKeyYPDIHHZACFPZIL-UHFFFAOYSA-N
XLogP4.47
TPSA127.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500774.28
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze CID 11072757 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 11072757?
The IUPAC name of CID 11072757 (CID 11072757) is not available.
What is the SMILES notation for CID 11072757?
The canonical SMILES for CID 11072757 is CC#Cc1ccccc1.Cc1cc(C)n([B-](n2nc(C)cc2C)n2nc(C)cc2C)n1.O=S(=O)(O)C(F)(F)F.[C-]#[O+].[W].
What is the InChIKey of CID 11072757?
The InChIKey is YPDIHHZACFPZIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BN6.C9H8.CHF3O3S.CO.W/c1-10-7-13(4)20(17-10)16(21-14(5)8-11(2)18-21)22-15(6)9-12(3)19-22;1-2-6-9-7-4-3-5-8-9;2-1(3,4)8(5,6)7;1-2;/h7-9H,1-6H3;3-5,7-8H,1H3;(H,5,6,7);;/q-1;;;;.
What are the key properties of CID 11072757?
CID 11072757 has a molecular weight of 774.28 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11072757 is sourced from PubChem (CID 11072757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).