4-phenyl-6-(4-phenylphenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine

C34H31BN2O2 — CID 139271714

IUPAC4-phenyl-6-(4-phenylphenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
SMILESCC1(C)OB(c2ccc(-c3nc(-c4ccccc4)cc(-c4ccc(-c5ccccc5)cc4)n3)cc2)OC1(C)C
InChIInChI=1S/C34H31BN2O2/c1-33(2)34(3,4)39-35(38-33)29-21-19-28(20-22-29)32-36-30(26-13-9-6-10-14-26)23-31(37-32)27-17-15-25(16-18-27)24-11-7-5-8-12-24/h5-23H,1-4H3
InChIKeyPILDITOHFHGOIC-UHFFFAOYSA-N
MW510.45 g/mol
LogP7.44
Rot. Bonds5

About 4-phenyl-6-(4-phenylphenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine

4-phenyl-6-(4-phenylphenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine (PubChem CID 139271714) has the molecular formula C34H31BN2O2 and a molecular weight of 510.45 g/mol. Its IUPAC name is 4-phenyl-6-(4-phenylphenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine.

Molecular Properties

Compound Name4-phenyl-6-(4-phenylphenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
PubChem CID139271714
Molecular FormulaC34H31BN2O2
Molecular Weight510.45 g/mol
Exact Mass510.25
IUPAC Name4-phenyl-6-(4-phenylphenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
SMILESCC1(C)OB(c2ccc(-c3nc(-c4ccccc4)cc(-c4ccc(-c5ccccc5)cc4)n3)cc2)OC1(C)C
InChIInChI=1S/C34H31BN2O2/c1-33(2)34(3,4)39-35(38-33)29-21-19-28(20-22-29)32-36-30(26-13-9-6-10-14-26)23-31(37-32)27-17-15-25(16-18-27)24-11-7-5-8-12-24/h5-23H,1-4H3
InChIKeyPILDITOHFHGOIC-UHFFFAOYSA-N
XLogP7.44
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.45
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-phenyl-6-(4-phenylphenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine 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 4-phenyl-6-(4-phenylphenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine?
The IUPAC name of 4-phenyl-6-(4-phenylphenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine (CID 139271714) is 4-phenyl-6-(4-phenylphenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine.
What is the SMILES notation for 4-phenyl-6-(4-phenylphenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine?
The canonical SMILES for 4-phenyl-6-(4-phenylphenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine is CC1(C)OB(c2ccc(-c3nc(-c4ccccc4)cc(-c4ccc(-c5ccccc5)cc4)n3)cc2)OC1(C)C.
What is the InChIKey of 4-phenyl-6-(4-phenylphenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine?
The InChIKey is PILDITOHFHGOIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31BN2O2/c1-33(2)34(3,4)39-35(38-33)29-21-19-28(20-22-29)32-36-30(26-13-9-6-10-14-26)23-31(37-32)27-17-15-25(16-18-27)24-11-7-5-8-12-24/h5-23H,1-4H3.
What are the key properties of 4-phenyl-6-(4-phenylphenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine?
4-phenyl-6-(4-phenylphenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine has a molecular weight of 510.45 g/mol, XLogP of 7.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-6-(4-phenylphenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine is sourced from PubChem (CID 139271714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).