CID 163639191

C30H29BO3+ — CID 163639191

IUPAC—
SMILESCC(C)([OH2+])C(C)(C)O[B]c1ccc2c(c1)oc1c(-c3ccccc3)cc(-c3ccccc3)cc12
InChIInChI=1S/C30H28BO3/c1-29(2,32)30(3,4)34-31-23-15-16-24-26-18-22(20-11-7-5-8-12-20)17-25(21-13-9-6-10-14-21)28(26)33-27(24)19-23/h5-19,32H,1-4H3/p+1
InChIKeyRQBVVXNPJGLOTR-UHFFFAOYSA-O
MW448.37 g/mol
LogP6.46
Rot. Bonds6

About CID 163639191

CID 163639191 (PubChem CID 163639191) has the molecular formula C30H29BO3+ and a molecular weight of 448.37 g/mol.

Molecular Properties

Compound NameCID 163639191
PubChem CID163639191
Molecular FormulaC30H29BO3+
Molecular Weight448.37 g/mol
Exact Mass448.22
IUPAC Name—
SMILESCC(C)([OH2+])C(C)(C)O[B]c1ccc2c(c1)oc1c(-c3ccccc3)cc(-c3ccccc3)cc12
InChIInChI=1S/C30H28BO3/c1-29(2,32)30(3,4)34-31-23-15-16-24-26-18-22(20-11-7-5-8-12-20)17-25(21-13-9-6-10-14-21)28(26)33-27(24)19-23/h5-19,32H,1-4H3/p+1
InChIKeyRQBVVXNPJGLOTR-UHFFFAOYSA-O
XLogP6.46
TPSA45.27 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.37
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze CID 163639191 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 163639190
CID 163639190
CID 153340684
CID 153340684
CID 174363116
CID 174363116
CID 169131625
CID 169131625
4-methyl-2,6,8-triphenyldibenzofuran
CID 71273276
4-(4,8-diphenyldibenzofuran-2-yl)-N-phenylaniline
CID 164934450
2,4-diphenyl-6-[3-phenyl-5-(4-phenyldibenzofuran-2-yl)phenyl]-1,3,5-triazine
CID 146369018
CID 174075026
CID 174075026
CID 163684474
CID 163684474
CID 158838449
CID 158838449
2-phenyl-4-[7-(4-phenyldibenzofuran-2-yl)dibenzofuran-4-yl]-6-(3-phenylphenyl)-1,3,5-triazine
CID 170206765
2-phenyl-4-[7-(2-phenyldibenzofuran-4-yl)dibenzofuran-3-yl]-6-(3-phenylphenyl)-1,3,5-triazine
CID 170378592

Frequently Asked Questions

What is the IUPAC name of CID 163639191?
The IUPAC name of CID 163639191 (CID 163639191) is not available.
What is the SMILES notation for CID 163639191?
The canonical SMILES for CID 163639191 is CC(C)([OH2+])C(C)(C)O[B]c1ccc2c(c1)oc1c(-c3ccccc3)cc(-c3ccccc3)cc12.
What is the InChIKey of CID 163639191?
The InChIKey is RQBVVXNPJGLOTR-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H28BO3/c1-29(2,32)30(3,4)34-31-23-15-16-24-26-18-22(20-11-7-5-8-12-20)17-25(21-13-9-6-10-14-21)28(26)33-27(24)19-23/h5-19,32H,1-4H3/p+1.
What are the key properties of CID 163639191?
CID 163639191 has a molecular weight of 448.37 g/mol, XLogP of 6.46, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163639191 is sourced from PubChem (CID 163639191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).