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

C34H38B2N2O4 — CID 59188592

IUPAC2-phenyl-4,6-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
SMILESCC1(C)OB(c2ccc(-c3cc(-c4ccc(B5OC(C)(C)C(C)(C)O5)cc4)nc(-c4ccccc4)n3)cc2)OC1(C)C
InChIInChI=1S/C34H38B2N2O4/c1-31(2)32(3,4)40-35(39-31)26-18-14-23(15-19-26)28-22-29(38-30(37-28)25-12-10-9-11-13-25)24-16-20-27(21-17-24)36-41-33(5,6)34(7,8)42-36/h9-22H,1-8H3
InChIKeyITTSUHSRVCVFPC-UHFFFAOYSA-N
MW560.31 g/mol
LogP6.08
Rot. Bonds5

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

2-phenyl-4,6-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine (PubChem CID 59188592) has the molecular formula C34H38B2N2O4 and a molecular weight of 560.31 g/mol. Its IUPAC name is 2-phenyl-4,6-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine.

Molecular Properties

Compound Name2-phenyl-4,6-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
PubChem CID59188592
Molecular FormulaC34H38B2N2O4
Molecular Weight560.31 g/mol
Exact Mass560.30
IUPAC Name2-phenyl-4,6-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
SMILESCC1(C)OB(c2ccc(-c3cc(-c4ccc(B5OC(C)(C)C(C)(C)O5)cc4)nc(-c4ccccc4)n3)cc2)OC1(C)C
InChIInChI=1S/C34H38B2N2O4/c1-31(2)32(3,4)40-35(39-31)26-18-14-23(15-19-26)28-22-29(38-30(37-28)25-12-10-9-11-13-25)24-16-20-27(21-17-24)36-41-33(5,6)34(7,8)42-36/h9-22H,1-8H3
InChIKeyITTSUHSRVCVFPC-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 2-phenyl-4,6-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine?
The IUPAC name of 2-phenyl-4,6-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine (CID 59188592) is 2-phenyl-4,6-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine.
What is the SMILES notation for 2-phenyl-4,6-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine?
The canonical SMILES for 2-phenyl-4,6-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine is CC1(C)OB(c2ccc(-c3cc(-c4ccc(B5OC(C)(C)C(C)(C)O5)cc4)nc(-c4ccccc4)n3)cc2)OC1(C)C.
What is the InChIKey of 2-phenyl-4,6-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine?
The InChIKey is ITTSUHSRVCVFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38B2N2O4/c1-31(2)32(3,4)40-35(39-31)26-18-14-23(15-19-26)28-22-29(38-30(37-28)25-12-10-9-11-13-25)24-16-20-27(21-17-24)36-41-33(5,6)34(7,8)42-36/h9-22H,1-8H3.
What are the key properties of 2-phenyl-4,6-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine?
2-phenyl-4,6-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine 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 2-phenyl-4,6-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine is sourced from PubChem (CID 59188592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).