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

C45H45B2N3O4 — CID 67985735

IUPAC2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
SMILESCC1(C)OB(c2cc(B3OC(C)(C)C(C)(C)O3)cc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccc(-c5ccccc5)cc4)n3)c2)OC1(C)C
InChIInChI=1S/C45H45B2N3O4/c1-42(2)43(3,4)52-46(51-42)37-27-36(28-38(29-37)47-53-44(5,6)45(7,8)54-47)41-49-39(34-23-19-32(20-24-34)30-15-11-9-12-16-30)48-40(50-41)35-25-21-33(22-26-35)31-17-13-10-14-18-31/h9-29H,1-8H3
InChIKeyLWFRVJKOGWCMMI-UHFFFAOYSA-N
MW713.50 g/mol
LogP8.81
Rot. Bonds7

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

2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine (PubChem CID 67985735) has the molecular formula C45H45B2N3O4 and a molecular weight of 713.50 g/mol. Its IUPAC name is 2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
PubChem CID67985735
Molecular FormulaC45H45B2N3O4
Molecular Weight713.50 g/mol
Exact Mass713.36
IUPAC Name2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
SMILESCC1(C)OB(c2cc(B3OC(C)(C)C(C)(C)O3)cc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccc(-c5ccccc5)cc4)n3)c2)OC1(C)C
InChIInChI=1S/C45H45B2N3O4/c1-42(2)43(3,4)52-46(51-42)37-27-36(28-38(29-37)47-53-44(5,6)45(7,8)54-47)41-49-39(34-23-19-32(20-24-34)30-15-11-9-12-16-30)48-40(50-41)35-25-21-33(22-26-35)31-17-13-10-14-18-31/h9-29H,1-8H3
InChIKeyLWFRVJKOGWCMMI-UHFFFAOYSA-N
XLogP8.81
TPSA75.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.50
LogP ≤ 58.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine?
The IUPAC name of 2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine (CID 67985735) is 2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine is CC1(C)OB(c2cc(B3OC(C)(C)C(C)(C)O3)cc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccc(-c5ccccc5)cc4)n3)c2)OC1(C)C.
What is the InChIKey of 2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine?
The InChIKey is LWFRVJKOGWCMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H45B2N3O4/c1-42(2)43(3,4)52-46(51-42)37-27-36(28-38(29-37)47-53-44(5,6)45(7,8)54-47)41-49-39(34-23-19-32(20-24-34)30-15-11-9-12-16-30)48-40(50-41)35-25-21-33(22-26-35)31-17-13-10-14-18-31/h9-29H,1-8H3.
What are the key properties of 2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine?
2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine has a molecular weight of 713.50 g/mol, XLogP of 8.81, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 67985735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).