4,6-bis(3,5-dipyridin-4-ylphenyl)-2-phenylpyrimidine

C42H28N6 — CID 89441393

IUPAC4,6-bis(3,5-dipyridin-4-ylphenyl)-2-phenylpyrimidine
SMILESc1ccc(-c2nc(-c3cc(-c4ccncc4)cc(-c4ccncc4)c3)cc(-c3cc(-c4ccncc4)cc(-c4ccncc4)c3)n2)cc1
InChIInChI=1S/C42H28N6/c1-2-4-33(5-3-1)42-47-40(38-24-34(29-6-14-43-15-7-29)22-35(25-38)30-8-16-44-17-9-30)28-41(48-42)39-26-36(31-10-18-45-19-11-31)23-37(27-39)32-12-20-46-21-13-32/h1-28H
InChIKeyRXVALUXWPWFEMQ-UHFFFAOYSA-N
MW616.73 g/mol
LogP9.73
Rot. Bonds7

About 4,6-bis(3,5-dipyridin-4-ylphenyl)-2-phenylpyrimidine

4,6-bis(3,5-dipyridin-4-ylphenyl)-2-phenylpyrimidine (PubChem CID 89441393) has the molecular formula C42H28N6 and a molecular weight of 616.73 g/mol. Its IUPAC name is 4,6-bis(3,5-dipyridin-4-ylphenyl)-2-phenylpyrimidine.

Molecular Properties

Compound Name4,6-bis(3,5-dipyridin-4-ylphenyl)-2-phenylpyrimidine
PubChem CID89441393
Molecular FormulaC42H28N6
Molecular Weight616.73 g/mol
Exact Mass616.24
IUPAC Name4,6-bis(3,5-dipyridin-4-ylphenyl)-2-phenylpyrimidine
SMILESc1ccc(-c2nc(-c3cc(-c4ccncc4)cc(-c4ccncc4)c3)cc(-c3cc(-c4ccncc4)cc(-c4ccncc4)c3)n2)cc1
InChIInChI=1S/C42H28N6/c1-2-4-33(5-3-1)42-47-40(38-24-34(29-6-14-43-15-7-29)22-35(25-38)30-8-16-44-17-9-30)28-41(48-42)39-26-36(31-10-18-45-19-11-31)23-37(27-39)32-12-20-46-21-13-32/h1-28H
InChIKeyRXVALUXWPWFEMQ-UHFFFAOYSA-N
XLogP9.73
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.73
LogP ≤ 59.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4,6-bis(3,5-dipyridin-4-ylphenyl)-2-phenylpyrimidine?
The IUPAC name of 4,6-bis(3,5-dipyridin-4-ylphenyl)-2-phenylpyrimidine (CID 89441393) is 4,6-bis(3,5-dipyridin-4-ylphenyl)-2-phenylpyrimidine.
What is the SMILES notation for 4,6-bis(3,5-dipyridin-4-ylphenyl)-2-phenylpyrimidine?
The canonical SMILES for 4,6-bis(3,5-dipyridin-4-ylphenyl)-2-phenylpyrimidine is c1ccc(-c2nc(-c3cc(-c4ccncc4)cc(-c4ccncc4)c3)cc(-c3cc(-c4ccncc4)cc(-c4ccncc4)c3)n2)cc1.
What is the InChIKey of 4,6-bis(3,5-dipyridin-4-ylphenyl)-2-phenylpyrimidine?
The InChIKey is RXVALUXWPWFEMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28N6/c1-2-4-33(5-3-1)42-47-40(38-24-34(29-6-14-43-15-7-29)22-35(25-38)30-8-16-44-17-9-30)28-41(48-42)39-26-36(31-10-18-45-19-11-31)23-37(27-39)32-12-20-46-21-13-32/h1-28H.
What are the key properties of 4,6-bis(3,5-dipyridin-4-ylphenyl)-2-phenylpyrimidine?
4,6-bis(3,5-dipyridin-4-ylphenyl)-2-phenylpyrimidine has a molecular weight of 616.73 g/mol, XLogP of 9.73, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis(3,5-dipyridin-4-ylphenyl)-2-phenylpyrimidine is sourced from PubChem (CID 89441393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).