CID 169301180

C18H15BN2Y+ — CID 169301180

IUPAC—
SMILESCC1=C(c2c3ccccc3nc[n+]2C)[B]c2ccccc21.[Y]
InChIInChI=1S/C18H15BN2.Y/c1-12-13-7-3-5-9-15(13)19-17(12)18-14-8-4-6-10-16(14)20-11-21(18)2;/h3-11H,1-2H3;/q+1;
InChIKeyVIKBDPRNKMMQSV-UHFFFAOYSA-N
MW359.05 g/mol
LogP2.29
Rot. Bonds1

About CID 169301180

CID 169301180 (PubChem CID 169301180) has the molecular formula C18H15BN2Y+ and a molecular weight of 359.05 g/mol.

Molecular Properties

Compound NameCID 169301180
PubChem CID169301180
Molecular FormulaC18H15BN2Y+
Molecular Weight359.05 g/mol
Exact Mass359.04
IUPAC Name—
SMILESCC1=C(c2c3ccccc3nc[n+]2C)[B]c2ccccc21.[Y]
InChIInChI=1S/C18H15BN2.Y/c1-12-13-7-3-5-9-15(13)19-17(12)18-14-8-4-6-10-16(14)20-11-21(18)2;/h3-11H,1-2H3;/q+1;
InChIKeyVIKBDPRNKMMQSV-UHFFFAOYSA-N
XLogP2.29
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.05
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 169301180?
The IUPAC name of CID 169301180 (CID 169301180) is not available.
What is the SMILES notation for CID 169301180?
The canonical SMILES for CID 169301180 is CC1=C(c2c3ccccc3nc[n+]2C)[B]c2ccccc21.[Y].
What is the InChIKey of CID 169301180?
The InChIKey is VIKBDPRNKMMQSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BN2.Y/c1-12-13-7-3-5-9-15(13)19-17(12)18-14-8-4-6-10-16(14)20-11-21(18)2;/h3-11H,1-2H3;/q+1;.
What are the key properties of CID 169301180?
CID 169301180 has a molecular weight of 359.05 g/mol, XLogP of 2.29, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169301180 is sourced from PubChem (CID 169301180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).