1-phenyl-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]benzimidazole

C31H29BN2O2 — CID 58340444

IUPAC1-phenyl-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]benzimidazole
SMILESCC1(C)OB(c2ccc(-c3ccc(-c4nc5ccccc5n4-c4ccccc4)cc3)cc2)OC1(C)C
InChIInChI=1S/C31H29BN2O2/c1-30(2)31(3,4)36-32(35-30)25-20-18-23(19-21-25)22-14-16-24(17-15-22)29-33-27-12-8-9-13-28(27)34(29)26-10-6-5-7-11-26/h5-21H,1-4H3
InChIKeyBQNNYJKPCFSGQZ-UHFFFAOYSA-N
MW472.40 g/mol
LogP6.66
Rot. Bonds4

About 1-phenyl-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]benzimidazole

1-phenyl-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]benzimidazole (PubChem CID 58340444) has the molecular formula C31H29BN2O2 and a molecular weight of 472.40 g/mol. Its IUPAC name is 1-phenyl-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]benzimidazole.

Molecular Properties

Compound Name1-phenyl-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]benzimidazole
PubChem CID58340444
Molecular FormulaC31H29BN2O2
Molecular Weight472.40 g/mol
Exact Mass472.23
IUPAC Name1-phenyl-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]benzimidazole
SMILESCC1(C)OB(c2ccc(-c3ccc(-c4nc5ccccc5n4-c4ccccc4)cc3)cc2)OC1(C)C
InChIInChI=1S/C31H29BN2O2/c1-30(2)31(3,4)36-32(35-30)25-20-18-23(19-21-25)22-14-16-24(17-15-22)29-33-27-12-8-9-13-28(27)34(29)26-10-6-5-7-11-26/h5-21H,1-4H3
InChIKeyBQNNYJKPCFSGQZ-UHFFFAOYSA-N
XLogP6.66
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.40
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-phenyl-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]benzimidazole 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 1-phenyl-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]benzimidazole?
The IUPAC name of 1-phenyl-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]benzimidazole (CID 58340444) is 1-phenyl-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]benzimidazole.
What is the SMILES notation for 1-phenyl-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]benzimidazole?
The canonical SMILES for 1-phenyl-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]benzimidazole is CC1(C)OB(c2ccc(-c3ccc(-c4nc5ccccc5n4-c4ccccc4)cc3)cc2)OC1(C)C.
What is the InChIKey of 1-phenyl-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]benzimidazole?
The InChIKey is BQNNYJKPCFSGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29BN2O2/c1-30(2)31(3,4)36-32(35-30)25-20-18-23(19-21-25)22-14-16-24(17-15-22)29-33-27-12-8-9-13-28(27)34(29)26-10-6-5-7-11-26/h5-21H,1-4H3.
What are the key properties of 1-phenyl-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]benzimidazole?
1-phenyl-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]benzimidazole has a molecular weight of 472.40 g/mol, XLogP of 6.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]benzimidazole is sourced from PubChem (CID 58340444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).