2-phenyl-4-[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole

C41H27N3O — CID 147571210

IUPAC2-phenyl-4-[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole
SMILESc1ccc(-c2ccc(-c3nc(-c4ccccc4)cc(-c4cccc(-c5cccc6oc(-c7ccccc7)nc56)c4)n3)cc2)cc1
InChIInChI=1S/C41H27N3O/c1-4-12-28(13-5-1)29-22-24-31(25-23-29)40-42-36(30-14-6-2-7-15-30)27-37(43-40)34-19-10-18-33(26-34)35-20-11-21-38-39(35)44-41(45-38)32-16-8-3-9-17-32/h1-27H
InChIKeyFUOABWFXXFPGKF-UHFFFAOYSA-N
MW577.69 g/mol
LogP10.62
Rot. Bonds6

About 2-phenyl-4-[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole

2-phenyl-4-[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole (PubChem CID 147571210) has the molecular formula C41H27N3O and a molecular weight of 577.69 g/mol. Its IUPAC name is 2-phenyl-4-[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-phenyl-4-[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole
PubChem CID147571210
Molecular FormulaC41H27N3O
Molecular Weight577.69 g/mol
Exact Mass577.22
IUPAC Name2-phenyl-4-[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole
SMILESc1ccc(-c2ccc(-c3nc(-c4ccccc4)cc(-c4cccc(-c5cccc6oc(-c7ccccc7)nc56)c4)n3)cc2)cc1
InChIInChI=1S/C41H27N3O/c1-4-12-28(13-5-1)29-22-24-31(25-23-29)40-42-36(30-14-6-2-7-15-30)27-37(43-40)34-19-10-18-33(26-34)35-20-11-21-38-39(35)44-41(45-38)32-16-8-3-9-17-32/h1-27H
InChIKeyFUOABWFXXFPGKF-UHFFFAOYSA-N
XLogP10.62
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.69
LogP ≤ 510.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-phenyl-7-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole
CID 146719610
2-phenyl-6-[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole
CID 153017614
4-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-(4-phenylphenyl)-1,3-benzoxazole
CID 163895604
4-(3-dibenzofuran-1-ylphenyl)-6-(4-dibenzofuran-1-ylphenyl)-2-(4-phenylphenyl)pyrimidine
CID 139304966
4-[4-[2-(4-phenylphenyl)-1,3-benzoxazol-4-yl]phenyl]benzonitrile
CID 175190264
7-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-phenylbenzo[e][1,3]benzoxazole
CID 138633590
2,4-bis(3-dibenzofuran-1-ylphenyl)-6-(2-phenylphenyl)pyrimidine;4-(3-dibenzofuran-1-ylphenyl)-2-(4-dibenzofuran-1-ylphenyl)-6-(3-phenylphenyl)pyrimidine;4-(3-dibenzofuran-1-ylphenyl)-6-(4-dibenzofuran-1-ylphenyl)-2-(4-phenylphenyl)pyrimidine;4-(3-dibenzofuran-1-ylphenyl)-2-(4-dibenzofuran-1-ylphenyl)-6-phenylpyrimidine
CID 157238960
2-ethyl-5-[4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole;2-phenyl-5-[2-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole;2-phenyl-5-[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole;2-phenyl-5-[4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole
CID 158147342
6-(2,6-diphenylpyrimidin-4-yl)-2-phenyl-1,3-benzoxazole
CID 147790794
2-phenyl-5-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]naphthalen-1-yl]-1,3-benzoxazole
CID 153310290
2,4-diphenyl-6-[4-[3-[6-phenyl-2-[3-(2-phenylphenyl)phenyl]pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine;2,4-diphenyl-6-[4-[3-[6-phenyl-2-[4-(2-phenylphenyl)phenyl]pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine;2-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-6-[4-(2-phenylphenyl)phenyl]-1,3,5-triazine
CID 163852198
4-[4-(2,6-diphenylpyrimidin-4-yl)naphthalen-1-yl]-2-phenyl-1,3-benzoxazole;5-[4-(2,6-diphenylpyrimidin-4-yl)naphthalen-1-yl]-2-phenyl-1,3-benzoxazole;6-[4-(2,6-diphenylpyrimidin-4-yl)naphthalen-1-yl]-2-phenyl-1,3-benzoxazole;7-[4-(2,6-diphenylpyrimidin-4-yl)naphthalen-1-yl]-2-phenyl-1,3-benzoxazole;7-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-phenyl-1,3-benzoxazole
CID 162042077

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole?
The IUPAC name of 2-phenyl-4-[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole (CID 147571210) is 2-phenyl-4-[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-phenyl-4-[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-phenyl-4-[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole is c1ccc(-c2ccc(-c3nc(-c4ccccc4)cc(-c4cccc(-c5cccc6oc(-c7ccccc7)nc56)c4)n3)cc2)cc1.
What is the InChIKey of 2-phenyl-4-[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole?
The InChIKey is FUOABWFXXFPGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H27N3O/c1-4-12-28(13-5-1)29-22-24-31(25-23-29)40-42-36(30-14-6-2-7-15-30)27-37(43-40)34-19-10-18-33(26-34)35-20-11-21-38-39(35)44-41(45-38)32-16-8-3-9-17-32/h1-27H.
What are the key properties of 2-phenyl-4-[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole?
2-phenyl-4-[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole has a molecular weight of 577.69 g/mol, XLogP of 10.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4-[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 147571210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).