CID 157097991

C39H35BF6N4O3 — CID 157097991

IUPAC—
SMILESO=C(O)Cn1cc(-c2ccccc2Cc2cccc(C(F)(F)F)c2)cn1.OCCn1cc(-c2ccccc2Cc2cccc(C(F)(F)F)c2)cn1.[B]C
InChIInChI=1S/C19H15F3N2O2.C19H17F3N2O.CH3B/c20-19(21,22)16-6-3-4-13(9-16)8-14-5-1-2-7-17(14)15-10-23-24(11-15)12-18(25)26;20-19(21,22)17-6-3-4-14(11-17)10-15-5-1-2-7-18(15)16-12-23-24(13-16)8-9-25;1-2/h1-7,9-11H,8,12H2,(H,25,26);1-7,11-13,25H,8-10H2;1H3
InChIKeyZFIJFLJUXKGYEV-UHFFFAOYSA-N
MW732.53 g/mol
LogP8.60
Rot. Bonds10

About CID 157097991

CID 157097991 (PubChem CID 157097991) has the molecular formula C39H35BF6N4O3 and a molecular weight of 732.53 g/mol.

Molecular Properties

Compound NameCID 157097991
PubChem CID157097991
Molecular FormulaC39H35BF6N4O3
Molecular Weight732.53 g/mol
Exact Mass732.27
IUPAC Name—
SMILESO=C(O)Cn1cc(-c2ccccc2Cc2cccc(C(F)(F)F)c2)cn1.OCCn1cc(-c2ccccc2Cc2cccc(C(F)(F)F)c2)cn1.[B]C
InChIInChI=1S/C19H15F3N2O2.C19H17F3N2O.CH3B/c20-19(21,22)16-6-3-4-13(9-16)8-14-5-1-2-7-17(14)15-10-23-24(11-15)12-18(25)26;20-19(21,22)17-6-3-4-14(11-17)10-15-5-1-2-7-18(15)16-12-23-24(13-16)8-9-25;1-2/h1-7,9-11H,8,12H2,(H,25,26);1-7,11-13,25H,8-10H2;1H3
InChIKeyZFIJFLJUXKGYEV-UHFFFAOYSA-N
XLogP8.60
TPSA93.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.53
LogP ≤ 58.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 157097991?
The IUPAC name of CID 157097991 (CID 157097991) is not available.
What is the SMILES notation for CID 157097991?
The canonical SMILES for CID 157097991 is O=C(O)Cn1cc(-c2ccccc2Cc2cccc(C(F)(F)F)c2)cn1.OCCn1cc(-c2ccccc2Cc2cccc(C(F)(F)F)c2)cn1.[B]C.
What is the InChIKey of CID 157097991?
The InChIKey is ZFIJFLJUXKGYEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N2O2.C19H17F3N2O.CH3B/c20-19(21,22)16-6-3-4-13(9-16)8-14-5-1-2-7-17(14)15-10-23-24(11-15)12-18(25)26;20-19(21,22)17-6-3-4-14(11-17)10-15-5-1-2-7-18(15)16-12-23-24(13-16)8-9-25;1-2/h1-7,9-11H,8,12H2,(H,25,26);1-7,11-13,25H,8-10H2;1H3.
What are the key properties of CID 157097991?
CID 157097991 has a molecular weight of 732.53 g/mol, XLogP of 8.60, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157097991 is sourced from PubChem (CID 157097991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).