CID 161363656

C29H45B2N3O2 — CID 161363656

IUPAC—
SMILESCC.CC.CC(C)c1cccc(C(=O)N2C[B]CC2)c1.CC(C)c1cccc(C(=O)N2C[B]CC2)n1
InChIInChI=1S/C13H17BNO.C12H16BN2O.2C2H6/c1-10(2)11-4-3-5-12(8-11)13(16)15-7-6-14-9-15;1-9(2)10-4-3-5-11(14-10)12(16)15-7-6-13-8-15;2*1-2/h3-5,8,10H,6-7,9H2,1-2H3;3-5,9H,6-8H2,1-2H3;2*1-2H3
InChIKeyQOCQZMWQMQXHBM-UHFFFAOYSA-N
MW489.32 g/mol
LogP6.14
Rot. Bonds4

About CID 161363656

CID 161363656 (PubChem CID 161363656) has the molecular formula C29H45B2N3O2 and a molecular weight of 489.32 g/mol.

Molecular Properties

Compound NameCID 161363656
PubChem CID161363656
Molecular FormulaC29H45B2N3O2
Molecular Weight489.32 g/mol
Exact Mass489.37
IUPAC Name—
SMILESCC.CC.CC(C)c1cccc(C(=O)N2C[B]CC2)c1.CC(C)c1cccc(C(=O)N2C[B]CC2)n1
InChIInChI=1S/C13H17BNO.C12H16BN2O.2C2H6/c1-10(2)11-4-3-5-12(8-11)13(16)15-7-6-14-9-15;1-9(2)10-4-3-5-11(14-10)12(16)15-7-6-13-8-15;2*1-2/h3-5,8,10H,6-7,9H2,1-2H3;3-5,9H,6-8H2,1-2H3;2*1-2H3
InChIKeyQOCQZMWQMQXHBM-UHFFFAOYSA-N
XLogP6.14
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.32
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze CID 161363656 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 161363656?
The IUPAC name of CID 161363656 (CID 161363656) is not available.
What is the SMILES notation for CID 161363656?
The canonical SMILES for CID 161363656 is CC.CC.CC(C)c1cccc(C(=O)N2C[B]CC2)c1.CC(C)c1cccc(C(=O)N2C[B]CC2)n1.
What is the InChIKey of CID 161363656?
The InChIKey is QOCQZMWQMQXHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BNO.C12H16BN2O.2C2H6/c1-10(2)11-4-3-5-12(8-11)13(16)15-7-6-14-9-15;1-9(2)10-4-3-5-11(14-10)12(16)15-7-6-13-8-15;2*1-2/h3-5,8,10H,6-7,9H2,1-2H3;3-5,9H,6-8H2,1-2H3;2*1-2H3.
What are the key properties of CID 161363656?
CID 161363656 has a molecular weight of 489.32 g/mol, XLogP of 6.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161363656 is sourced from PubChem (CID 161363656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).