CID 88908697

C18H14BFN6 — CID 88908697

IUPAC—
SMILES[B]N(C)c1nc2c(cc(-c3cc(F)cc(C#N)c3)n2C)c2c1ncn2C
InChIInChI=1S/C18H14BFN6/c1-24-9-22-15-16(24)13-7-14(11-4-10(8-21)5-12(20)6-11)25(2)17(13)23-18(15)26(3)19/h4-7,9H,1-3H3
InChIKeyXOIMFYCGKZCKIC-UHFFFAOYSA-N
MW344.16 g/mol
LogP2.66
Rot. Bonds2

About CID 88908697

CID 88908697 (PubChem CID 88908697) has the molecular formula C18H14BFN6 and a molecular weight of 344.16 g/mol.

Molecular Properties

Compound NameCID 88908697
PubChem CID88908697
Molecular FormulaC18H14BFN6
Molecular Weight344.16 g/mol
Exact Mass344.14
IUPAC Name—
SMILES[B]N(C)c1nc2c(cc(-c3cc(F)cc(C#N)c3)n2C)c2c1ncn2C
InChIInChI=1S/C18H14BFN6/c1-24-9-22-15-16(24)13-7-14(11-4-10(8-21)5-12(20)6-11)25(2)17(13)23-18(15)26(3)19/h4-7,9H,1-3H3
InChIKeyXOIMFYCGKZCKIC-UHFFFAOYSA-N
XLogP2.66
TPSA62.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.16
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 88908697?
The IUPAC name of CID 88908697 (CID 88908697) is not available.
What is the SMILES notation for CID 88908697?
The canonical SMILES for CID 88908697 is [B]N(C)c1nc2c(cc(-c3cc(F)cc(C#N)c3)n2C)c2c1ncn2C.
What is the InChIKey of CID 88908697?
The InChIKey is XOIMFYCGKZCKIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BFN6/c1-24-9-22-15-16(24)13-7-14(11-4-10(8-21)5-12(20)6-11)25(2)17(13)23-18(15)26(3)19/h4-7,9H,1-3H3.
What are the key properties of CID 88908697?
CID 88908697 has a molecular weight of 344.16 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88908697 is sourced from PubChem (CID 88908697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).