CID 163954978

C25H24BN4O6 — CID 163954978

IUPAC—
SMILESCC(C)[B]n1c(O)c2ccc(C(=O)/N=N/C(=O)c3ccc4c(c3)C(=O)N(C(C)(C)C)C4=O)cc2c1O
InChIInChI=1S/C25H24BN4O6/c1-12(2)26-30-23(35)16-9-7-14(11-18(16)24(30)36)20(32)28-27-19(31)13-6-8-15-17(10-13)22(34)29(21(15)33)25(3,4)5/h6-12,35-36H,1-5H3/b28-27+
InChIKeyUAYCTPOPBJUHPV-BYYHNAKLSA-N
MW487.30 g/mol
LogP4.18
Rot. Bonds4

About CID 163954978

CID 163954978 (PubChem CID 163954978) has the molecular formula C25H24BN4O6 and a molecular weight of 487.30 g/mol.

Molecular Properties

Compound NameCID 163954978
PubChem CID163954978
Molecular FormulaC25H24BN4O6
Molecular Weight487.30 g/mol
Exact Mass487.18
IUPAC Name—
SMILESCC(C)[B]n1c(O)c2ccc(C(=O)/N=N/C(=O)c3ccc4c(c3)C(=O)N(C(C)(C)C)C4=O)cc2c1O
InChIInChI=1S/C25H24BN4O6/c1-12(2)26-30-23(35)16-9-7-14(11-18(16)24(30)36)20(32)28-27-19(31)13-6-8-15-17(10-13)22(34)29(21(15)33)25(3,4)5/h6-12,35-36H,1-5H3/b28-27+
InChIKeyUAYCTPOPBJUHPV-BYYHNAKLSA-N
XLogP4.18
TPSA141.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.30
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze CID 163954978 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 163954978?
The IUPAC name of CID 163954978 (CID 163954978) is not available.
What is the SMILES notation for CID 163954978?
The canonical SMILES for CID 163954978 is CC(C)[B]n1c(O)c2ccc(C(=O)/N=N/C(=O)c3ccc4c(c3)C(=O)N(C(C)(C)C)C4=O)cc2c1O.
What is the InChIKey of CID 163954978?
The InChIKey is UAYCTPOPBJUHPV-BYYHNAKLSA-N. The full InChI is InChI=1S/C25H24BN4O6/c1-12(2)26-30-23(35)16-9-7-14(11-18(16)24(30)36)20(32)28-27-19(31)13-6-8-15-17(10-13)22(34)29(21(15)33)25(3,4)5/h6-12,35-36H,1-5H3/b28-27+.
What are the key properties of CID 163954978?
CID 163954978 has a molecular weight of 487.30 g/mol, XLogP of 4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163954978 is sourced from PubChem (CID 163954978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).