CID 89320084

C22H29BN4 — CID 89320084

IUPAC—
SMILES[B]CCCCCCN1c2ccccc2N(C)C1/C=N/N(C)c1ccccc1
InChIInChI=1S/C22H29BN4/c1-25-20-14-8-9-15-21(20)27(17-11-4-3-10-16-23)22(25)18-24-26(2)19-12-6-5-7-13-19/h5-9,12-15,18,22H,3-4,10-11,16-17H2,1-2H3/b24-18+
InChIKeyWQAVIKFZRGYEMO-HKOYGPOVSA-N
MW360.31 g/mol
LogP4.54
Rot. Bonds9

About CID 89320084

CID 89320084 (PubChem CID 89320084) has the molecular formula C22H29BN4 and a molecular weight of 360.31 g/mol.

Molecular Properties

Compound NameCID 89320084
PubChem CID89320084
Molecular FormulaC22H29BN4
Molecular Weight360.31 g/mol
Exact Mass360.25
IUPAC Name—
SMILES[B]CCCCCCN1c2ccccc2N(C)C1/C=N/N(C)c1ccccc1
InChIInChI=1S/C22H29BN4/c1-25-20-14-8-9-15-21(20)27(17-11-4-3-10-16-23)22(25)18-24-26(2)19-12-6-5-7-13-19/h5-9,12-15,18,22H,3-4,10-11,16-17H2,1-2H3/b24-18+
InChIKeyWQAVIKFZRGYEMO-HKOYGPOVSA-N
XLogP4.54
TPSA22.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.31
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 89320084?
The IUPAC name of CID 89320084 (CID 89320084) is not available.
What is the SMILES notation for CID 89320084?
The canonical SMILES for CID 89320084 is [B]CCCCCCN1c2ccccc2N(C)C1/C=N/N(C)c1ccccc1.
What is the InChIKey of CID 89320084?
The InChIKey is WQAVIKFZRGYEMO-HKOYGPOVSA-N. The full InChI is InChI=1S/C22H29BN4/c1-25-20-14-8-9-15-21(20)27(17-11-4-3-10-16-23)22(25)18-24-26(2)19-12-6-5-7-13-19/h5-9,12-15,18,22H,3-4,10-11,16-17H2,1-2H3/b24-18+.
What are the key properties of CID 89320084?
CID 89320084 has a molecular weight of 360.31 g/mol, XLogP of 4.54, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89320084 is sourced from PubChem (CID 89320084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).