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

C34H38B2N2O4 — CID 70847639

IUPAC4-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,6-diphenylpyrimidine
SMILESCC1(C)OB(c2cc(B3OC(C)(C)C(C)(C)O3)cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)c2)OC1(C)C
InChIInChI=1S/C34H38B2N2O4/c1-31(2)32(3,4)40-35(39-31)26-19-25(20-27(21-26)36-41-33(5,6)34(7,8)42-36)29-22-28(23-15-11-9-12-16-23)37-30(38-29)24-17-13-10-14-18-24/h9-22H,1-8H3
InChIKeyOKRKOFKDVWCYJR-UHFFFAOYSA-N
MW560.31 g/mol
LogP6.08
Rot. Bonds5

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

4-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,6-diphenylpyrimidine (PubChem CID 70847639) has the molecular formula C34H38B2N2O4 and a molecular weight of 560.31 g/mol. Its IUPAC name is 4-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,6-diphenylpyrimidine.

Molecular Properties

Compound Name4-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,6-diphenylpyrimidine
PubChem CID70847639
Molecular FormulaC34H38B2N2O4
Molecular Weight560.31 g/mol
Exact Mass560.30
IUPAC Name4-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,6-diphenylpyrimidine
SMILESCC1(C)OB(c2cc(B3OC(C)(C)C(C)(C)O3)cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)c2)OC1(C)C
InChIInChI=1S/C34H38B2N2O4/c1-31(2)32(3,4)40-35(39-31)26-19-25(20-27(21-26)36-41-33(5,6)34(7,8)42-36)29-22-28(23-15-11-9-12-16-23)37-30(38-29)24-17-13-10-14-18-24/h9-22H,1-8H3
InChIKeyOKRKOFKDVWCYJR-UHFFFAOYSA-N
XLogP6.08
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.31
LogP ≤ 56.08
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 4-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,6-diphenylpyrimidine?
The IUPAC name of 4-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,6-diphenylpyrimidine (CID 70847639) is 4-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,6-diphenylpyrimidine.
What is the SMILES notation for 4-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,6-diphenylpyrimidine?
The canonical SMILES for 4-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,6-diphenylpyrimidine is CC1(C)OB(c2cc(B3OC(C)(C)C(C)(C)O3)cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)c2)OC1(C)C.
What is the InChIKey of 4-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,6-diphenylpyrimidine?
The InChIKey is OKRKOFKDVWCYJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38B2N2O4/c1-31(2)32(3,4)40-35(39-31)26-19-25(20-27(21-26)36-41-33(5,6)34(7,8)42-36)29-22-28(23-15-11-9-12-16-23)37-30(38-29)24-17-13-10-14-18-24/h9-22H,1-8H3.
What are the key properties of 4-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,6-diphenylpyrimidine?
4-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,6-diphenylpyrimidine has a molecular weight of 560.31 g/mol, XLogP of 6.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,6-diphenylpyrimidine is sourced from PubChem (CID 70847639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).