CID 89186889

C24H13BF5N5 — CID 89186889

IUPAC—
SMILES[B]c1cccc(-c2nn3cc(C(F)(F)F)ccc3c2-c2nc(Nc3cccc(F)c3)ncc2F)c1
InChIInChI=1S/C24H13BF5N5/c25-15-4-1-3-13(9-15)21-20(19-8-7-14(24(28,29)30)12-35(19)34-21)22-18(27)11-31-23(33-22)32-17-6-2-5-16(26)10-17/h1-12H,(H,31,32,33)
InChIKeyFCXPEUYHKZSIEE-UHFFFAOYSA-N
MW477.21 g/mol
LogP5.29
Rot. Bonds4

About CID 89186889

CID 89186889 (PubChem CID 89186889) has the molecular formula C24H13BF5N5 and a molecular weight of 477.21 g/mol.

Molecular Properties

Compound NameCID 89186889
PubChem CID89186889
Molecular FormulaC24H13BF5N5
Molecular Weight477.21 g/mol
Exact Mass477.12
IUPAC Name—
SMILES[B]c1cccc(-c2nn3cc(C(F)(F)F)ccc3c2-c2nc(Nc3cccc(F)c3)ncc2F)c1
InChIInChI=1S/C24H13BF5N5/c25-15-4-1-3-13(9-15)21-20(19-8-7-14(24(28,29)30)12-35(19)34-21)22-18(27)11-31-23(33-22)32-17-6-2-5-16(26)10-17/h1-12H,(H,31,32,33)
InChIKeyFCXPEUYHKZSIEE-UHFFFAOYSA-N
XLogP5.29
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.21
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 89186889?
The IUPAC name of CID 89186889 (CID 89186889) is not available.
What is the SMILES notation for CID 89186889?
The canonical SMILES for CID 89186889 is [B]c1cccc(-c2nn3cc(C(F)(F)F)ccc3c2-c2nc(Nc3cccc(F)c3)ncc2F)c1.
What is the InChIKey of CID 89186889?
The InChIKey is FCXPEUYHKZSIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13BF5N5/c25-15-4-1-3-13(9-15)21-20(19-8-7-14(24(28,29)30)12-35(19)34-21)22-18(27)11-31-23(33-22)32-17-6-2-5-16(26)10-17/h1-12H,(H,31,32,33).
What are the key properties of CID 89186889?
CID 89186889 has a molecular weight of 477.21 g/mol, XLogP of 5.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89186889 is sourced from PubChem (CID 89186889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).