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

C37H32BN5O2 — CID 140796938

IUPAC2,4-bis(6-phenyl-3-pyridinyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine
SMILESCC1(C)OB(c2ccc(-c3nc(-c4ccc(-c5ccccc5)nc4)nc(-c4ccc(-c5ccccc5)nc4)n3)cc2)OC1(C)C
InChIInChI=1S/C37H32BN5O2/c1-36(2)37(3,4)45-38(44-36)30-19-15-27(16-20-30)33-41-34(28-17-21-31(39-23-28)25-11-7-5-8-12-25)43-35(42-33)29-18-22-32(40-24-29)26-13-9-6-10-14-26/h5-24H,1-4H3
InChIKeyWLUXHMMGHKVKRW-UHFFFAOYSA-N
MW589.51 g/mol
LogP7.30
Rot. Bonds6

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

2,4-bis(6-phenyl-3-pyridinyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine (PubChem CID 140796938) has the molecular formula C37H32BN5O2 and a molecular weight of 589.51 g/mol. Its IUPAC name is 2,4-bis(6-phenyl-3-pyridinyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine.

Molecular Properties

Compound Name2,4-bis(6-phenyl-3-pyridinyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine
PubChem CID140796938
Molecular FormulaC37H32BN5O2
Molecular Weight589.51 g/mol
Exact Mass589.26
IUPAC Name2,4-bis(6-phenyl-3-pyridinyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine
SMILESCC1(C)OB(c2ccc(-c3nc(-c4ccc(-c5ccccc5)nc4)nc(-c4ccc(-c5ccccc5)nc4)n3)cc2)OC1(C)C
InChIInChI=1S/C37H32BN5O2/c1-36(2)37(3,4)45-38(44-36)30-19-15-27(16-20-30)33-41-34(28-17-21-31(39-23-28)25-11-7-5-8-12-25)43-35(42-33)29-18-22-32(40-24-29)26-13-9-6-10-14-26/h5-24H,1-4H3
InChIKeyWLUXHMMGHKVKRW-UHFFFAOYSA-N
XLogP7.30
TPSA82.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.51
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N-methyl-6-pyridin-3-yl-2-pyridin-4-ylpyrimidin-4-amine
CID 3668828
4-(4-Benzylpiperazin-1-yl)-2-phenyl-6-(5-phenylpyridin-3-yl)pyrimidine
CID 4069661
N-(1-benzylpiperidin-4-yl)-6-[5-(4-methylphenyl)-3-pyridinyl]-2-phenylpyrimidin-4-amine
CID 3383705
2,4,6-Tris(3-(3-pyridyl)phenyl)-1,3,5-triazine
CID 101523658
4-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)-2,6-di(pyridin-2-yl)pyridine
CID 102147972
B3PyMPM
CID 58556437
4,6-Bis(3,5-di(pyridin-4-yl)phenyl)-2-methylpyrimidine
CID 67967165
4,6-Bis(3,5-di(pyridin-4-yl)phenyl)-2-phenylpyrimidine
CID 89441393
2-Phenyl-4,6-bis(3,5-dipyridylphenyl)pyrimidine
CID 101791711
4,6-Bis(3,5-di(pyridin-3-yl)phenyl)-2-(pyridin-3-yl)pyrimidine
CID 102345540
2,4,6-Tris(3'-(pyridin-3-yl)-[1,1'-biphenyl]-3-yl)-1,3,5-triazine
CID 117829609
2,4,6-Tris(3'-(pyridin-2yl)biphenyl-3-yl)-1,3,5-triazine
CID 129849643

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(6-phenyl-3-pyridinyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine?
The IUPAC name of 2,4-bis(6-phenyl-3-pyridinyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine (CID 140796938) is 2,4-bis(6-phenyl-3-pyridinyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine.
What is the SMILES notation for 2,4-bis(6-phenyl-3-pyridinyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine?
The canonical SMILES for 2,4-bis(6-phenyl-3-pyridinyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine is CC1(C)OB(c2ccc(-c3nc(-c4ccc(-c5ccccc5)nc4)nc(-c4ccc(-c5ccccc5)nc4)n3)cc2)OC1(C)C.
What is the InChIKey of 2,4-bis(6-phenyl-3-pyridinyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine?
The InChIKey is WLUXHMMGHKVKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32BN5O2/c1-36(2)37(3,4)45-38(44-36)30-19-15-27(16-20-30)33-41-34(28-17-21-31(39-23-28)25-11-7-5-8-12-25)43-35(42-33)29-18-22-32(40-24-29)26-13-9-6-10-14-26/h5-24H,1-4H3.
What are the key properties of 2,4-bis(6-phenyl-3-pyridinyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine?
2,4-bis(6-phenyl-3-pyridinyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine has a molecular weight of 589.51 g/mol, XLogP of 7.30, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(6-phenyl-3-pyridinyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine is sourced from PubChem (CID 140796938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).