CID 59885752

C21H20BN3 — CID 59885752

IUPAC—
SMILES[B]N(C)c1ccc(/N=N/c2ccc3c(c2)CCCC3)c2ccccc12
InChIInChI=1S/C21H20BN3/c1-25(22)21-13-12-20(18-8-4-5-9-19(18)21)24-23-17-11-10-15-6-2-3-7-16(15)14-17/h4-5,8-14H,2-3,6-7H2,1H3/b24-23+
InChIKeyAIMIBCCCLTVERO-WCWDXBQESA-N
MW325.22 g/mol
LogP5.65
Rot. Bonds3

About CID 59885752

CID 59885752 (PubChem CID 59885752) has the molecular formula C21H20BN3 and a molecular weight of 325.22 g/mol.

Molecular Properties

Compound NameCID 59885752
PubChem CID59885752
Molecular FormulaC21H20BN3
Molecular Weight325.22 g/mol
Exact Mass325.18
IUPAC Name—
SMILES[B]N(C)c1ccc(/N=N/c2ccc3c(c2)CCCC3)c2ccccc12
InChIInChI=1S/C21H20BN3/c1-25(22)21-13-12-20(18-8-4-5-9-19(18)21)24-23-17-11-10-15-6-2-3-7-16(15)14-17/h4-5,8-14H,2-3,6-7H2,1H3/b24-23+
InChIKeyAIMIBCCCLTVERO-WCWDXBQESA-N
XLogP5.65
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.22
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 59885752?
The IUPAC name of CID 59885752 (CID 59885752) is not available.
What is the SMILES notation for CID 59885752?
The canonical SMILES for CID 59885752 is [B]N(C)c1ccc(/N=N/c2ccc3c(c2)CCCC3)c2ccccc12.
What is the InChIKey of CID 59885752?
The InChIKey is AIMIBCCCLTVERO-WCWDXBQESA-N. The full InChI is InChI=1S/C21H20BN3/c1-25(22)21-13-12-20(18-8-4-5-9-19(18)21)24-23-17-11-10-15-6-2-3-7-16(15)14-17/h4-5,8-14H,2-3,6-7H2,1H3/b24-23+.
What are the key properties of CID 59885752?
CID 59885752 has a molecular weight of 325.22 g/mol, XLogP of 5.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59885752 is sourced from PubChem (CID 59885752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).