CID 89119542

C17H20BN — CID 89119542

IUPAC—
SMILES[B]c1cccc(/C=N/C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C17H20BN/c18-16-3-1-2-12(7-16)11-19-17-8-13-4-14(9-17)6-15(5-13)10-17/h1-3,7,11,13-15H,4-6,8-10H2/b19-11+
InChIKeySFBZAOCYCNKXBQ-YBFXNURJSA-N
MW249.17 g/mol
LogP2.87
Rot. Bonds2

About CID 89119542

CID 89119542 (PubChem CID 89119542) has the molecular formula C17H20BN and a molecular weight of 249.17 g/mol.

Molecular Properties

Compound NameCID 89119542
PubChem CID89119542
Molecular FormulaC17H20BN
Molecular Weight249.17 g/mol
Exact Mass249.17
IUPAC Name—
SMILES[B]c1cccc(/C=N/C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C17H20BN/c18-16-3-1-2-12(7-16)11-19-17-8-13-4-14(9-17)6-15(5-13)10-17/h1-3,7,11,13-15H,4-6,8-10H2/b19-11+
InChIKeySFBZAOCYCNKXBQ-YBFXNURJSA-N
XLogP2.87
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.17
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 89119542?
The IUPAC name of CID 89119542 (CID 89119542) is not available.
What is the SMILES notation for CID 89119542?
The canonical SMILES for CID 89119542 is [B]c1cccc(/C=N/C23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of CID 89119542?
The InChIKey is SFBZAOCYCNKXBQ-YBFXNURJSA-N. The full InChI is InChI=1S/C17H20BN/c18-16-3-1-2-12(7-16)11-19-17-8-13-4-14(9-17)6-15(5-13)10-17/h1-3,7,11,13-15H,4-6,8-10H2/b19-11+.
What are the key properties of CID 89119542?
CID 89119542 has a molecular weight of 249.17 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89119542 is sourced from PubChem (CID 89119542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).