CID 88888571

C23H22BN5O — CID 88888571

IUPAC—
SMILES[B]c1cc(OC)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIInChI=1S/C23H22BN5O/c1-28-14-16(11-26-28)23-12-25-21-6-5-18(10-22(21)27-23)29(13-15-3-4-15)19-7-17(24)8-20(9-19)30-2/h5-12,14-15H,3-4,13H2,1-2H3
InChIKeyWRKNSHHXAYVJTM-UHFFFAOYSA-N
MW395.28 g/mol
LogP3.38
Rot. Bonds6

About CID 88888571

CID 88888571 (PubChem CID 88888571) has the molecular formula C23H22BN5O and a molecular weight of 395.28 g/mol.

Molecular Properties

Compound NameCID 88888571
PubChem CID88888571
Molecular FormulaC23H22BN5O
Molecular Weight395.28 g/mol
Exact Mass395.19
IUPAC Name—
SMILES[B]c1cc(OC)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIInChI=1S/C23H22BN5O/c1-28-14-16(11-26-28)23-12-25-21-6-5-18(10-22(21)27-23)29(13-15-3-4-15)19-7-17(24)8-20(9-19)30-2/h5-12,14-15H,3-4,13H2,1-2H3
InChIKeyWRKNSHHXAYVJTM-UHFFFAOYSA-N
XLogP3.38
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.28
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 88888571?
The IUPAC name of CID 88888571 (CID 88888571) is not available.
What is the SMILES notation for CID 88888571?
The canonical SMILES for CID 88888571 is [B]c1cc(OC)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.
What is the InChIKey of CID 88888571?
The InChIKey is WRKNSHHXAYVJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BN5O/c1-28-14-16(11-26-28)23-12-25-21-6-5-18(10-22(21)27-23)29(13-15-3-4-15)19-7-17(24)8-20(9-19)30-2/h5-12,14-15H,3-4,13H2,1-2H3.
What are the key properties of CID 88888571?
CID 88888571 has a molecular weight of 395.28 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88888571 is sourced from PubChem (CID 88888571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).