4-[3-bromo-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,6-diphenylpyrimidine

C38H25BrN4 — CID 58943372

IUPAC4-[3-bromo-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,6-diphenylpyrimidine
SMILESBrc1cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)c1
InChIInChI=1S/C38H25BrN4/c39-32-22-30(35-24-33(26-13-5-1-6-14-26)40-37(42-35)28-17-9-3-10-18-28)21-31(23-32)36-25-34(27-15-7-2-8-16-27)41-38(43-36)29-19-11-4-12-20-29/h1-25H
InChIKeyYWQBDRSZYXCOQW-UHFFFAOYSA-N
MW617.55 g/mol
LogP10.03
Rot. Bonds6

About 4-[3-bromo-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,6-diphenylpyrimidine

4-[3-bromo-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,6-diphenylpyrimidine (PubChem CID 58943372) has the molecular formula C38H25BrN4 and a molecular weight of 617.55 g/mol. Its IUPAC name is 4-[3-bromo-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,6-diphenylpyrimidine.

Molecular Properties

Compound Name4-[3-bromo-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,6-diphenylpyrimidine
PubChem CID58943372
Molecular FormulaC38H25BrN4
Molecular Weight617.55 g/mol
Exact Mass616.13
IUPAC Name4-[3-bromo-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,6-diphenylpyrimidine
SMILESBrc1cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)c1
InChIInChI=1S/C38H25BrN4/c39-32-22-30(35-24-33(26-13-5-1-6-14-26)40-37(42-35)28-17-9-3-10-18-28)21-31(23-32)36-25-34(27-15-7-2-8-16-27)41-38(43-36)29-19-11-4-12-20-29/h1-25H
InChIKeyYWQBDRSZYXCOQW-UHFFFAOYSA-N
XLogP10.03
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.55
LogP ≤ 510.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-bromo-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,6-diphenylpyrimidine?
The IUPAC name of 4-[3-bromo-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,6-diphenylpyrimidine (CID 58943372) is 4-[3-bromo-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,6-diphenylpyrimidine.
What is the SMILES notation for 4-[3-bromo-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,6-diphenylpyrimidine?
The canonical SMILES for 4-[3-bromo-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,6-diphenylpyrimidine is Brc1cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)c1.
What is the InChIKey of 4-[3-bromo-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,6-diphenylpyrimidine?
The InChIKey is YWQBDRSZYXCOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H25BrN4/c39-32-22-30(35-24-33(26-13-5-1-6-14-26)40-37(42-35)28-17-9-3-10-18-28)21-31(23-32)36-25-34(27-15-7-2-8-16-27)41-38(43-36)29-19-11-4-12-20-29/h1-25H.
What are the key properties of 4-[3-bromo-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,6-diphenylpyrimidine?
4-[3-bromo-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,6-diphenylpyrimidine has a molecular weight of 617.55 g/mol, XLogP of 10.03, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-bromo-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,6-diphenylpyrimidine is sourced from PubChem (CID 58943372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).