CID 88514955

C19H17BN2 — CID 88514955

IUPAC—
SMILESC=Cn1ccnc1.[B]C=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C14H11B.C5H6N2/c15-11-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13;1-2-7-4-3-6-5-7/h1-11H;2-5H,1H2
InChIKeyIPNWYKDAMSNCFC-UHFFFAOYSA-N
MW284.17 g/mol
LogP4.23
Rot. Bonds3

About CID 88514955

CID 88514955 (PubChem CID 88514955) has the molecular formula C19H17BN2 and a molecular weight of 284.17 g/mol.

Molecular Properties

Compound NameCID 88514955
PubChem CID88514955
Molecular FormulaC19H17BN2
Molecular Weight284.17 g/mol
Exact Mass284.15
IUPAC Name—
SMILESC=Cn1ccnc1.[B]C=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C14H11B.C5H6N2/c15-11-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13;1-2-7-4-3-6-5-7/h1-11H;2-5H,1H2
InChIKeyIPNWYKDAMSNCFC-UHFFFAOYSA-N
XLogP4.23
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.17
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 88514955?
The IUPAC name of CID 88514955 (CID 88514955) is not available.
What is the SMILES notation for CID 88514955?
The canonical SMILES for CID 88514955 is C=Cn1ccnc1.[B]C=C(c1ccccc1)c1ccccc1.
What is the InChIKey of CID 88514955?
The InChIKey is IPNWYKDAMSNCFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11B.C5H6N2/c15-11-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13;1-2-7-4-3-6-5-7/h1-11H;2-5H,1H2.
What are the key properties of CID 88514955?
CID 88514955 has a molecular weight of 284.17 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88514955 is sourced from PubChem (CID 88514955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).