CID 88890637

C20H15BN — CID 88890637

IUPAC—
SMILESC[B]c1ccc(-c2cc3ccccc3c3ccccc23)nc1
InChIInChI=1S/C20H15BN/c1-21-15-10-11-20(22-13-15)19-12-14-6-2-3-7-16(14)17-8-4-5-9-18(17)19/h2-13H,1H3
InChIKeyPCDPFAUXDXZAAR-UHFFFAOYSA-N
MW280.16 g/mol
LogP4.43
Rot. Bonds2

About CID 88890637

CID 88890637 (PubChem CID 88890637) has the molecular formula C20H15BN and a molecular weight of 280.16 g/mol.

Molecular Properties

Compound NameCID 88890637
PubChem CID88890637
Molecular FormulaC20H15BN
Molecular Weight280.16 g/mol
Exact Mass280.13
IUPAC Name—
SMILESC[B]c1ccc(-c2cc3ccccc3c3ccccc23)nc1
InChIInChI=1S/C20H15BN/c1-21-15-10-11-20(22-13-15)19-12-14-6-2-3-7-16(14)17-8-4-5-9-18(17)19/h2-13H,1H3
InChIKeyPCDPFAUXDXZAAR-UHFFFAOYSA-N
XLogP4.43
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.16
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 88890637?
The IUPAC name of CID 88890637 (CID 88890637) is not available.
What is the SMILES notation for CID 88890637?
The canonical SMILES for CID 88890637 is C[B]c1ccc(-c2cc3ccccc3c3ccccc23)nc1.
What is the InChIKey of CID 88890637?
The InChIKey is PCDPFAUXDXZAAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BN/c1-21-15-10-11-20(22-13-15)19-12-14-6-2-3-7-16(14)17-8-4-5-9-18(17)19/h2-13H,1H3.
What are the key properties of CID 88890637?
CID 88890637 has a molecular weight of 280.16 g/mol, XLogP of 4.43, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88890637 is sourced from PubChem (CID 88890637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).