2-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-8-phenylmethoxyquinoline

C38H27N3O — CID 134224087

IUPAC2-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-8-phenylmethoxyquinoline
SMILESc1ccc(COc2cccc3ccc(-c4cccc(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)c4)nc23)cc1
InChIInChI=1S/C38H27N3O/c1-4-12-27(13-5-1)26-42-36-21-11-18-29-22-23-33(39-37(29)36)31-19-10-20-32(24-31)35-25-34(28-14-6-2-7-15-28)40-38(41-35)30-16-8-3-9-17-30/h1-25H,26H2
InChIKeyYDZVHFCUZRZGDX-UHFFFAOYSA-N
MW541.65 g/mol
LogP9.27
Rot. Bonds7

About 2-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-8-phenylmethoxyquinoline

2-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-8-phenylmethoxyquinoline (PubChem CID 134224087) has the molecular formula C38H27N3O and a molecular weight of 541.65 g/mol. Its IUPAC name is 2-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-8-phenylmethoxyquinoline.

Molecular Properties

Compound Name2-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-8-phenylmethoxyquinoline
PubChem CID134224087
Molecular FormulaC38H27N3O
Molecular Weight541.65 g/mol
Exact Mass541.22
IUPAC Name2-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-8-phenylmethoxyquinoline
SMILESc1ccc(COc2cccc3ccc(-c4cccc(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)c4)nc23)cc1
InChIInChI=1S/C38H27N3O/c1-4-12-27(13-5-1)26-42-36-21-11-18-29-22-23-33(39-37(29)36)31-19-10-20-32(24-31)35-25-34(28-14-6-2-7-15-28)40-38(41-35)30-16-8-3-9-17-30/h1-25H,26H2
InChIKeyYDZVHFCUZRZGDX-UHFFFAOYSA-N
XLogP9.27
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.65
LogP ≤ 59.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-8-phenylmethoxyquinoline?
The IUPAC name of 2-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-8-phenylmethoxyquinoline (CID 134224087) is 2-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-8-phenylmethoxyquinoline.
What is the SMILES notation for 2-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-8-phenylmethoxyquinoline?
The canonical SMILES for 2-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-8-phenylmethoxyquinoline is c1ccc(COc2cccc3ccc(-c4cccc(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)c4)nc23)cc1.
What is the InChIKey of 2-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-8-phenylmethoxyquinoline?
The InChIKey is YDZVHFCUZRZGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H27N3O/c1-4-12-27(13-5-1)26-42-36-21-11-18-29-22-23-33(39-37(29)36)31-19-10-20-32(24-31)35-25-34(28-14-6-2-7-15-28)40-38(41-35)30-16-8-3-9-17-30/h1-25H,26H2.
What are the key properties of 2-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-8-phenylmethoxyquinoline?
2-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-8-phenylmethoxyquinoline has a molecular weight of 541.65 g/mol, XLogP of 9.27, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-8-phenylmethoxyquinoline is sourced from PubChem (CID 134224087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).