CID 163684474

C36H30BO4 — CID 163684474

IUPAC—
SMILESCC(C)(O)C(C)(C)O[B]c1ccc(-c2ccc(-c3cccc4c3oc3ccccc34)cc2)c2oc3ccccc3c12
InChIInChI=1S/C36H30BO4/c1-35(2,38)36(3,4)41-37-29-21-20-25(34-32(29)28-11-6-8-15-31(28)40-34)23-18-16-22(17-19-23)24-12-9-13-27-26-10-5-7-14-30(26)39-33(24)27/h5-21,38H,1-4H3
InChIKeyTVGPIDIVSAQRBE-UHFFFAOYSA-N
MW537.44 g/mol
LogP8.63
Rot. Bonds6

About CID 163684474

CID 163684474 (PubChem CID 163684474) has the molecular formula C36H30BO4 and a molecular weight of 537.44 g/mol.

Molecular Properties

Compound NameCID 163684474
PubChem CID163684474
Molecular FormulaC36H30BO4
Molecular Weight537.44 g/mol
Exact Mass537.22
IUPAC Name—
SMILESCC(C)(O)C(C)(C)O[B]c1ccc(-c2ccc(-c3cccc4c3oc3ccccc34)cc2)c2oc3ccccc3c12
InChIInChI=1S/C36H30BO4/c1-35(2,38)36(3,4)41-37-29-21-20-25(34-32(29)28-11-6-8-15-31(28)40-34)23-18-16-22(17-19-23)24-12-9-13-27-26-10-5-7-14-30(26)39-33(24)27/h5-21,38H,1-4H3
InChIKeyTVGPIDIVSAQRBE-UHFFFAOYSA-N
XLogP8.63
TPSA55.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.44
LogP ≤ 58.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze CID 163684474 with MolForge

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

Launch Full Analysis

Related Compounds

CID 174363116
CID 174363116
CID 153340684
CID 153340684
CID 174074982
CID 174074982
CID 70951832
CID 70951832
CID 174073074
CID 174073074
CID 174075026
CID 174075026
CID 163639190
CID 163639190
CID 147993953
CID 147993953
N-tert-butyl-N-(4-dibenzofuran-4-ylphenyl)-4-phenylaniline
CID 122413267
CID 168785536
CID 168785536
4-dibenzofuran-4-yl-N-(4-dibenzofuran-4-ylphenyl)-N-phenylaniline
CID 59022085
1-N,4-N-bis(4-dibenzofuran-4-ylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine
CID 59022075

Frequently Asked Questions

What is the IUPAC name of CID 163684474?
The IUPAC name of CID 163684474 (CID 163684474) is not available.
What is the SMILES notation for CID 163684474?
The canonical SMILES for CID 163684474 is CC(C)(O)C(C)(C)O[B]c1ccc(-c2ccc(-c3cccc4c3oc3ccccc34)cc2)c2oc3ccccc3c12.
What is the InChIKey of CID 163684474?
The InChIKey is TVGPIDIVSAQRBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30BO4/c1-35(2,38)36(3,4)41-37-29-21-20-25(34-32(29)28-11-6-8-15-31(28)40-34)23-18-16-22(17-19-23)24-12-9-13-27-26-10-5-7-14-30(26)39-33(24)27/h5-21,38H,1-4H3.
What are the key properties of CID 163684474?
CID 163684474 has a molecular weight of 537.44 g/mol, XLogP of 8.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163684474 is sourced from PubChem (CID 163684474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).