2,4-bis(3,5-diphenylphenyl)-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine

C56H45BN4O2 — CID 140838578

IUPAC2,4-bis(3,5-diphenylphenyl)-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine
SMILESCC1(C)OB(c2ccc(-c3ccc(-c4nc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)nc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)n4)cn3)cc2)OC1(C)C
InChIInChI=1S/C56H45BN4O2/c1-55(2)56(3,4)63-57(62-55)50-28-25-42(26-29-50)51-30-27-43(37-58-51)52-59-53(48-33-44(38-17-9-5-10-18-38)31-45(34-48)39-19-11-6-12-20-39)61-54(60-52)49-35-46(40-21-13-7-14-22-40)32-47(36-49)41-23-15-8-16-24-41/h5-37H,1-4H3
InChIKeyPUTYPJZTWHUHNC-UHFFFAOYSA-N
MW816.81 g/mol
LogP12.90
Rot. Bonds9

About 2,4-bis(3,5-diphenylphenyl)-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine

2,4-bis(3,5-diphenylphenyl)-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine (PubChem CID 140838578) has the molecular formula C56H45BN4O2 and a molecular weight of 816.81 g/mol. Its IUPAC name is 2,4-bis(3,5-diphenylphenyl)-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine.

Molecular Properties

Compound Name2,4-bis(3,5-diphenylphenyl)-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine
PubChem CID140838578
Molecular FormulaC56H45BN4O2
Molecular Weight816.81 g/mol
Exact Mass816.36
IUPAC Name2,4-bis(3,5-diphenylphenyl)-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine
SMILESCC1(C)OB(c2ccc(-c3ccc(-c4nc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)nc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)n4)cn3)cc2)OC1(C)C
InChIInChI=1S/C56H45BN4O2/c1-55(2)56(3,4)63-57(62-55)50-28-25-42(26-29-50)51-30-27-43(37-58-51)52-59-53(48-33-44(38-17-9-5-10-18-38)31-45(34-48)39-19-11-6-12-20-39)61-54(60-52)49-35-46(40-21-13-7-14-22-40)32-47(36-49)41-23-15-8-16-24-41/h5-37H,1-4H3
InChIKeyPUTYPJZTWHUHNC-UHFFFAOYSA-N
XLogP12.90
TPSA70.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.81
LogP ≤ 512.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,4-bis(3,5-diphenylphenyl)-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis(3,5-diphenylphenyl)-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine?
The IUPAC name of 2,4-bis(3,5-diphenylphenyl)-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine (CID 140838578) is 2,4-bis(3,5-diphenylphenyl)-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine.
What is the SMILES notation for 2,4-bis(3,5-diphenylphenyl)-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine?
The canonical SMILES for 2,4-bis(3,5-diphenylphenyl)-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine is CC1(C)OB(c2ccc(-c3ccc(-c4nc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)nc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)n4)cn3)cc2)OC1(C)C.
What is the InChIKey of 2,4-bis(3,5-diphenylphenyl)-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine?
The InChIKey is PUTYPJZTWHUHNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H45BN4O2/c1-55(2)56(3,4)63-57(62-55)50-28-25-42(26-29-50)51-30-27-43(37-58-51)52-59-53(48-33-44(38-17-9-5-10-18-38)31-45(34-48)39-19-11-6-12-20-39)61-54(60-52)49-35-46(40-21-13-7-14-22-40)32-47(36-49)41-23-15-8-16-24-41/h5-37H,1-4H3.
What are the key properties of 2,4-bis(3,5-diphenylphenyl)-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine?
2,4-bis(3,5-diphenylphenyl)-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine has a molecular weight of 816.81 g/mol, XLogP of 12.90, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(3,5-diphenylphenyl)-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine is sourced from PubChem (CID 140838578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).