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

C38H33BN4O2 — CID 140796987

IUPAC4,6-bis(4-pyridin-3-ylphenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
SMILESCC1(C)OB(c2ccc(-c3nc(-c4ccc(-c5cccnc5)cc4)cc(-c4ccc(-c5cccnc5)cc4)n3)cc2)OC1(C)C
InChIInChI=1S/C38H33BN4O2/c1-37(2)38(3,4)45-39(44-37)33-19-17-30(18-20-33)36-42-34(28-13-9-26(10-14-28)31-7-5-21-40-24-31)23-35(43-36)29-15-11-27(12-16-29)32-8-6-22-41-25-32/h5-25H,1-4H3
InChIKeySSJSTASMAZRVRB-UHFFFAOYSA-N
MW588.52 g/mol
LogP7.90
Rot. Bonds6

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

4,6-bis(4-pyridin-3-ylphenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine (PubChem CID 140796987) has the molecular formula C38H33BN4O2 and a molecular weight of 588.52 g/mol. Its IUPAC name is 4,6-bis(4-pyridin-3-ylphenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine.

Molecular Properties

Compound Name4,6-bis(4-pyridin-3-ylphenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
PubChem CID140796987
Molecular FormulaC38H33BN4O2
Molecular Weight588.52 g/mol
Exact Mass588.27
IUPAC Name4,6-bis(4-pyridin-3-ylphenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
SMILESCC1(C)OB(c2ccc(-c3nc(-c4ccc(-c5cccnc5)cc4)cc(-c4ccc(-c5cccnc5)cc4)n3)cc2)OC1(C)C
InChIInChI=1S/C38H33BN4O2/c1-37(2)38(3,4)45-39(44-37)33-19-17-30(18-20-33)36-42-34(28-13-9-26(10-14-28)31-7-5-21-40-24-31)23-35(43-36)29-15-11-27(12-16-29)32-8-6-22-41-25-32/h5-25H,1-4H3
InChIKeySSJSTASMAZRVRB-UHFFFAOYSA-N
XLogP7.90
TPSA70.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.52
LogP ≤ 57.90
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 4,6-bis(4-pyridin-3-ylphenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine?
The IUPAC name of 4,6-bis(4-pyridin-3-ylphenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine (CID 140796987) is 4,6-bis(4-pyridin-3-ylphenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine.
What is the SMILES notation for 4,6-bis(4-pyridin-3-ylphenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine?
The canonical SMILES for 4,6-bis(4-pyridin-3-ylphenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine is CC1(C)OB(c2ccc(-c3nc(-c4ccc(-c5cccnc5)cc4)cc(-c4ccc(-c5cccnc5)cc4)n3)cc2)OC1(C)C.
What is the InChIKey of 4,6-bis(4-pyridin-3-ylphenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine?
The InChIKey is SSJSTASMAZRVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33BN4O2/c1-37(2)38(3,4)45-39(44-37)33-19-17-30(18-20-33)36-42-34(28-13-9-26(10-14-28)31-7-5-21-40-24-31)23-35(43-36)29-15-11-27(12-16-29)32-8-6-22-41-25-32/h5-25H,1-4H3.
What are the key properties of 4,6-bis(4-pyridin-3-ylphenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine?
4,6-bis(4-pyridin-3-ylphenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine has a molecular weight of 588.52 g/mol, XLogP of 7.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis(4-pyridin-3-ylphenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine is sourced from PubChem (CID 140796987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).