CID 161188629

C37H33BN5O2 — CID 161188629

IUPAC—
SMILESO=C[B]CC1CCN(Cc2ccc3cncc(-c4ccccc4)c3n2)CC1.O=Cc1ccc2cncc(-c3ccccc3)c2n1
InChIInChI=1S/C22H23BN3O.C15H10N2O/c27-16-23-12-17-8-10-26(11-9-17)15-20-7-6-19-13-24-14-21(22(19)25-20)18-4-2-1-3-5-18;18-10-13-7-6-12-8-16-9-14(15(12)17-13)11-4-2-1-3-5-11/h1-7,13-14,16-17H,8-12,15H2;1-10H
InChIKeyXJKPHYFDTQZJTK-UHFFFAOYSA-N
MW590.52 g/mol
LogP6.93
Rot. Bonds8

About CID 161188629

CID 161188629 (PubChem CID 161188629) has the molecular formula C37H33BN5O2 and a molecular weight of 590.52 g/mol.

Molecular Properties

Compound NameCID 161188629
PubChem CID161188629
Molecular FormulaC37H33BN5O2
Molecular Weight590.52 g/mol
Exact Mass590.27
IUPAC Name—
SMILESO=C[B]CC1CCN(Cc2ccc3cncc(-c4ccccc4)c3n2)CC1.O=Cc1ccc2cncc(-c3ccccc3)c2n1
InChIInChI=1S/C22H23BN3O.C15H10N2O/c27-16-23-12-17-8-10-26(11-9-17)15-20-7-6-19-13-24-14-21(22(19)25-20)18-4-2-1-3-5-18;18-10-13-7-6-12-8-16-9-14(15(12)17-13)11-4-2-1-3-5-11/h1-7,13-14,16-17H,8-12,15H2;1-10H
InChIKeyXJKPHYFDTQZJTK-UHFFFAOYSA-N
XLogP6.93
TPSA88.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.52
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 161188629?
The IUPAC name of CID 161188629 (CID 161188629) is not available.
What is the SMILES notation for CID 161188629?
The canonical SMILES for CID 161188629 is O=C[B]CC1CCN(Cc2ccc3cncc(-c4ccccc4)c3n2)CC1.O=Cc1ccc2cncc(-c3ccccc3)c2n1.
What is the InChIKey of CID 161188629?
The InChIKey is XJKPHYFDTQZJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BN3O.C15H10N2O/c27-16-23-12-17-8-10-26(11-9-17)15-20-7-6-19-13-24-14-21(22(19)25-20)18-4-2-1-3-5-18;18-10-13-7-6-12-8-16-9-14(15(12)17-13)11-4-2-1-3-5-11/h1-7,13-14,16-17H,8-12,15H2;1-10H.
What are the key properties of CID 161188629?
CID 161188629 has a molecular weight of 590.52 g/mol, XLogP of 6.93, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161188629 is sourced from PubChem (CID 161188629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).