2-(4-phenylphenyl)-4-(4-pyridin-2-ylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]-1,3,5-triazine

C42H35BN4O2 — CID 140796906

IUPAC2-(4-phenylphenyl)-4-(4-pyridin-2-ylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]-1,3,5-triazine
SMILESCC1(C)OB(c2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccc(-c5ccccn5)cc4)n3)c3ccccc23)OC1(C)C
InChIInChI=1S/C42H35BN4O2/c1-41(2)42(3,4)49-43(48-41)36-26-25-35(33-14-8-9-15-34(33)36)40-46-38(31-21-17-29(18-22-31)28-12-6-5-7-13-28)45-39(47-40)32-23-19-30(20-24-32)37-16-10-11-27-44-37/h5-27H,1-4H3
InChIKeyZKXPVIMZQHURAI-UHFFFAOYSA-N
MW638.58 g/mol
LogP9.05
Rot. Bonds6

About 2-(4-phenylphenyl)-4-(4-pyridin-2-ylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]-1,3,5-triazine

2-(4-phenylphenyl)-4-(4-pyridin-2-ylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]-1,3,5-triazine (PubChem CID 140796906) has the molecular formula C42H35BN4O2 and a molecular weight of 638.58 g/mol. Its IUPAC name is 2-(4-phenylphenyl)-4-(4-pyridin-2-ylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]-1,3,5-triazine.

Molecular Properties

Compound Name2-(4-phenylphenyl)-4-(4-pyridin-2-ylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]-1,3,5-triazine
PubChem CID140796906
Molecular FormulaC42H35BN4O2
Molecular Weight638.58 g/mol
Exact Mass638.29
IUPAC Name2-(4-phenylphenyl)-4-(4-pyridin-2-ylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]-1,3,5-triazine
SMILESCC1(C)OB(c2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccc(-c5ccccn5)cc4)n3)c3ccccc23)OC1(C)C
InChIInChI=1S/C42H35BN4O2/c1-41(2)42(3,4)49-43(48-41)36-26-25-35(33-14-8-9-15-34(33)36)40-46-38(31-21-17-29(18-22-31)28-12-6-5-7-13-28)45-39(47-40)32-23-19-30(20-24-32)37-16-10-11-27-44-37/h5-27H,1-4H3
InChIKeyZKXPVIMZQHURAI-UHFFFAOYSA-N
XLogP9.05
TPSA70.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.58
LogP ≤ 59.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(4-phenylphenyl)-4-(4-pyridin-2-ylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]-1,3,5-triazine 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 2-(4-phenylphenyl)-4-(4-pyridin-2-ylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]-1,3,5-triazine?
The IUPAC name of 2-(4-phenylphenyl)-4-(4-pyridin-2-ylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]-1,3,5-triazine (CID 140796906) is 2-(4-phenylphenyl)-4-(4-pyridin-2-ylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]-1,3,5-triazine.
What is the SMILES notation for 2-(4-phenylphenyl)-4-(4-pyridin-2-ylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]-1,3,5-triazine?
The canonical SMILES for 2-(4-phenylphenyl)-4-(4-pyridin-2-ylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]-1,3,5-triazine is CC1(C)OB(c2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccc(-c5ccccn5)cc4)n3)c3ccccc23)OC1(C)C.
What is the InChIKey of 2-(4-phenylphenyl)-4-(4-pyridin-2-ylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]-1,3,5-triazine?
The InChIKey is ZKXPVIMZQHURAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H35BN4O2/c1-41(2)42(3,4)49-43(48-41)36-26-25-35(33-14-8-9-15-34(33)36)40-46-38(31-21-17-29(18-22-31)28-12-6-5-7-13-28)45-39(47-40)32-23-19-30(20-24-32)37-16-10-11-27-44-37/h5-27H,1-4H3.
What are the key properties of 2-(4-phenylphenyl)-4-(4-pyridin-2-ylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]-1,3,5-triazine?
2-(4-phenylphenyl)-4-(4-pyridin-2-ylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]-1,3,5-triazine has a molecular weight of 638.58 g/mol, XLogP of 9.05, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenylphenyl)-4-(4-pyridin-2-ylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]-1,3,5-triazine is sourced from PubChem (CID 140796906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).