CID 91107915

C16H23BN4 — CID 91107915

IUPAC—
SMILES[H]/N=C(/C=C(/CC[B])C(=CC)n1c(C)nnc1C=C)CCC
InChIInChI=1S/C16H23BN4/c1-5-8-14(18)11-13(9-10-17)15(6-2)21-12(4)19-20-16(21)7-3/h6-7,11,18H,3,5,8-10H2,1-2,4H3/b13-11-,15-6?,18-14+
InChIKeyAGHWHWDJGFHQGS-YZLCWGGJSA-N
MW282.20 g/mol
LogP3.81
Rot. Bonds8

About CID 91107915

CID 91107915 (PubChem CID 91107915) has the molecular formula C16H23BN4 and a molecular weight of 282.20 g/mol.

Molecular Properties

Compound NameCID 91107915
PubChem CID91107915
Molecular FormulaC16H23BN4
Molecular Weight282.20 g/mol
Exact Mass282.20
IUPAC Name—
SMILES[H]/N=C(/C=C(/CC[B])C(=CC)n1c(C)nnc1C=C)CCC
InChIInChI=1S/C16H23BN4/c1-5-8-14(18)11-13(9-10-17)15(6-2)21-12(4)19-20-16(21)7-3/h6-7,11,18H,3,5,8-10H2,1-2,4H3/b13-11-,15-6?,18-14+
InChIKeyAGHWHWDJGFHQGS-YZLCWGGJSA-N
XLogP3.81
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.20
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 91107915?
The IUPAC name of CID 91107915 (CID 91107915) is not available.
What is the SMILES notation for CID 91107915?
The canonical SMILES for CID 91107915 is [H]/N=C(/C=C(/CC[B])C(=CC)n1c(C)nnc1C=C)CCC.
What is the InChIKey of CID 91107915?
The InChIKey is AGHWHWDJGFHQGS-YZLCWGGJSA-N. The full InChI is InChI=1S/C16H23BN4/c1-5-8-14(18)11-13(9-10-17)15(6-2)21-12(4)19-20-16(21)7-3/h6-7,11,18H,3,5,8-10H2,1-2,4H3/b13-11-,15-6?,18-14+.
What are the key properties of CID 91107915?
CID 91107915 has a molecular weight of 282.20 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91107915 is sourced from PubChem (CID 91107915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).