CID 157159817

C38H27BF12N8O3 — CID 157159817

IUPAC—
SMILESCn1nc(C(F)(F)F)cc1-c1ccc(NC(=O)c2c(F)ccc(F)c2F)nc1.Cn1nc(C(F)(F)F)cc1-c1ccc(NC(=O)c2c(F)ccc(F)c2F)nc1.[B]C1CCCO1
InChIInChI=1S/2C17H10F6N4O.C4H7BO/c2*1-27-11(6-12(26-27)17(21,22)23)8-2-5-13(24-7-8)25-16(28)14-9(18)3-4-10(19)15(14)20;5-4-2-1-3-6-4/h2*2-7H,1H3,(H,24,25,28);4H,1-3H2
InChIKeyZGSHRGFQLMJRPD-UHFFFAOYSA-N
MW882.47 g/mol
LogP8.63
Rot. Bonds6

About CID 157159817

CID 157159817 (PubChem CID 157159817) has the molecular formula C38H27BF12N8O3 and a molecular weight of 882.47 g/mol.

Molecular Properties

Compound NameCID 157159817
PubChem CID157159817
Molecular FormulaC38H27BF12N8O3
Molecular Weight882.47 g/mol
Exact Mass882.21
IUPAC Name—
SMILESCn1nc(C(F)(F)F)cc1-c1ccc(NC(=O)c2c(F)ccc(F)c2F)nc1.Cn1nc(C(F)(F)F)cc1-c1ccc(NC(=O)c2c(F)ccc(F)c2F)nc1.[B]C1CCCO1
InChIInChI=1S/2C17H10F6N4O.C4H7BO/c2*1-27-11(6-12(26-27)17(21,22)23)8-2-5-13(24-7-8)25-16(28)14-9(18)3-4-10(19)15(14)20;5-4-2-1-3-6-4/h2*2-7H,1H3,(H,24,25,28);4H,1-3H2
InChIKeyZGSHRGFQLMJRPD-UHFFFAOYSA-N
XLogP8.63
TPSA128.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500882.47
LogP ≤ 58.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze CID 157159817 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 157159817?
The IUPAC name of CID 157159817 (CID 157159817) is not available.
What is the SMILES notation for CID 157159817?
The canonical SMILES for CID 157159817 is Cn1nc(C(F)(F)F)cc1-c1ccc(NC(=O)c2c(F)ccc(F)c2F)nc1.Cn1nc(C(F)(F)F)cc1-c1ccc(NC(=O)c2c(F)ccc(F)c2F)nc1.[B]C1CCCO1.
What is the InChIKey of CID 157159817?
The InChIKey is ZGSHRGFQLMJRPD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H10F6N4O.C4H7BO/c2*1-27-11(6-12(26-27)17(21,22)23)8-2-5-13(24-7-8)25-16(28)14-9(18)3-4-10(19)15(14)20;5-4-2-1-3-6-4/h2*2-7H,1H3,(H,24,25,28);4H,1-3H2.
What are the key properties of CID 157159817?
CID 157159817 has a molecular weight of 882.47 g/mol, XLogP of 8.63, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157159817 is sourced from PubChem (CID 157159817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).