CID 54088310

C23H19BN2 — CID 54088310

IUPAC—
SMILES[B]N1C(C)=NC(c2ccccc2)=C(c2ccccc2)C1c1ccccc1
InChIInChI=1S/C23H19BN2/c1-17-25-22(19-13-7-3-8-14-19)21(18-11-5-2-6-12-18)23(26(17)24)20-15-9-4-10-16-20/h2-16,23H,1H3
InChIKeyQBBARYPWRGCADU-UHFFFAOYSA-N
MW334.23 g/mol
LogP5.11
Rot. Bonds3

About CID 54088310

CID 54088310 (PubChem CID 54088310) has the molecular formula C23H19BN2 and a molecular weight of 334.23 g/mol.

Molecular Properties

Compound NameCID 54088310
PubChem CID54088310
Molecular FormulaC23H19BN2
Molecular Weight334.23 g/mol
Exact Mass334.16
IUPAC Name—
SMILES[B]N1C(C)=NC(c2ccccc2)=C(c2ccccc2)C1c1ccccc1
InChIInChI=1S/C23H19BN2/c1-17-25-22(19-13-7-3-8-14-19)21(18-11-5-2-6-12-18)23(26(17)24)20-15-9-4-10-16-20/h2-16,23H,1H3
InChIKeyQBBARYPWRGCADU-UHFFFAOYSA-N
XLogP5.11
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.23
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 54088310?
The IUPAC name of CID 54088310 (CID 54088310) is not available.
What is the SMILES notation for CID 54088310?
The canonical SMILES for CID 54088310 is [B]N1C(C)=NC(c2ccccc2)=C(c2ccccc2)C1c1ccccc1.
What is the InChIKey of CID 54088310?
The InChIKey is QBBARYPWRGCADU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BN2/c1-17-25-22(19-13-7-3-8-14-19)21(18-11-5-2-6-12-18)23(26(17)24)20-15-9-4-10-16-20/h2-16,23H,1H3.
What are the key properties of CID 54088310?
CID 54088310 has a molecular weight of 334.23 g/mol, XLogP of 5.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 54088310 is sourced from PubChem (CID 54088310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).