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

C26H25BN4O2 — CID 146738434

IUPAC2-phenyl-4-pyridin-4-yl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine
SMILESCC1(C)OB(c2cccc(-c3nc(-c4ccccc4)nc(-c4ccncc4)n3)c2)OC1(C)C
InChIInChI=1S/C26H25BN4O2/c1-25(2)26(3,4)33-27(32-25)21-12-8-11-20(17-21)24-30-22(18-9-6-5-7-10-18)29-23(31-24)19-13-15-28-16-14-19/h5-17H,1-4H3
InChIKeyRJWNHFCNTCPPAL-UHFFFAOYSA-N
MW436.32 g/mol
LogP4.57
Rot. Bonds4

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

2-phenyl-4-pyridin-4-yl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine (PubChem CID 146738434) has the molecular formula C26H25BN4O2 and a molecular weight of 436.32 g/mol. Its IUPAC name is 2-phenyl-4-pyridin-4-yl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine.

Molecular Properties

Compound Name2-phenyl-4-pyridin-4-yl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine
PubChem CID146738434
Molecular FormulaC26H25BN4O2
Molecular Weight436.32 g/mol
Exact Mass436.21
IUPAC Name2-phenyl-4-pyridin-4-yl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine
SMILESCC1(C)OB(c2cccc(-c3nc(-c4ccccc4)nc(-c4ccncc4)n3)c2)OC1(C)C
InChIInChI=1S/C26H25BN4O2/c1-25(2)26(3,4)33-27(32-25)21-12-8-11-20(17-21)24-30-22(18-9-6-5-7-10-18)29-23(31-24)19-13-15-28-16-14-19/h5-17H,1-4H3
InChIKeyRJWNHFCNTCPPAL-UHFFFAOYSA-N
XLogP4.57
TPSA70.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.32
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-pyridin-4-yl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine?
The IUPAC name of 2-phenyl-4-pyridin-4-yl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine (CID 146738434) is 2-phenyl-4-pyridin-4-yl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine.
What is the SMILES notation for 2-phenyl-4-pyridin-4-yl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine?
The canonical SMILES for 2-phenyl-4-pyridin-4-yl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine is CC1(C)OB(c2cccc(-c3nc(-c4ccccc4)nc(-c4ccncc4)n3)c2)OC1(C)C.
What is the InChIKey of 2-phenyl-4-pyridin-4-yl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine?
The InChIKey is RJWNHFCNTCPPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BN4O2/c1-25(2)26(3,4)33-27(32-25)21-12-8-11-20(17-21)24-30-22(18-9-6-5-7-10-18)29-23(31-24)19-13-15-28-16-14-19/h5-17H,1-4H3.
What are the key properties of 2-phenyl-4-pyridin-4-yl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine?
2-phenyl-4-pyridin-4-yl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine has a molecular weight of 436.32 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4-pyridin-4-yl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine is sourced from PubChem (CID 146738434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).