2-phenyl-5-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]naphthalen-1-yl]-1,3-benzoxazole

C45H29N3O — CID 153310290

IUPAC2-phenyl-5-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]naphthalen-1-yl]-1,3-benzoxazole
SMILESc1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccc6oc(-c7ccccc7)nc6c5)c5ccccc45)nc(-c4ccccc4)n3)cc2)cc1
InChIInChI=1S/C45H29N3O/c1-4-12-30(13-5-1)31-20-22-32(23-21-31)40-29-41(47-44(46-40)33-14-6-2-7-15-33)39-26-25-36(37-18-10-11-19-38(37)39)35-24-27-43-42(28-35)48-45(49-43)34-16-8-3-9-17-34/h1-29H
InChIKeyRBMVGOIAGQYXPJ-UHFFFAOYSA-N
MW627.75 g/mol
LogP11.77
Rot. Bonds6

About 2-phenyl-5-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]naphthalen-1-yl]-1,3-benzoxazole

2-phenyl-5-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]naphthalen-1-yl]-1,3-benzoxazole (PubChem CID 153310290) has the molecular formula C45H29N3O and a molecular weight of 627.75 g/mol. Its IUPAC name is 2-phenyl-5-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]naphthalen-1-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-phenyl-5-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]naphthalen-1-yl]-1,3-benzoxazole
PubChem CID153310290
Molecular FormulaC45H29N3O
Molecular Weight627.75 g/mol
Exact Mass627.23
IUPAC Name2-phenyl-5-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]naphthalen-1-yl]-1,3-benzoxazole
SMILESc1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccc6oc(-c7ccccc7)nc6c5)c5ccccc45)nc(-c4ccccc4)n3)cc2)cc1
InChIInChI=1S/C45H29N3O/c1-4-12-30(13-5-1)31-20-22-32(23-21-31)40-29-41(47-44(46-40)33-14-6-2-7-15-33)39-26-25-36(37-18-10-11-19-38(37)39)35-24-27-43-42(28-35)48-45(49-43)34-16-8-3-9-17-34/h1-29H
InChIKeyRBMVGOIAGQYXPJ-UHFFFAOYSA-N
XLogP11.77
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.75
LogP ≤ 511.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[1-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]-2-phenyl-1,3-benzoxazole
CID 174332746
5-[3-[1-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]phenyl]-2-phenyl-1,3-benzoxazole
CID 174333735
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
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-ethyl-5-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-1,3-benzoxazole;2-phenyl-5-[2-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-1,3-benzoxazole;2-phenyl-5-[3-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-1,3-benzoxazole;2-phenyl-5-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-1,3-benzoxazole
CID 158121328
2-phenyl-4-[4-(4-phenylphenyl)phenyl]-6-[5-[2-phenyl-6-[4-(4-phenylphenyl)phenyl]pyrimidin-4-yl]naphthalen-1-yl]pyrimidine
CID 122470462
2-phenyl-7-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole
CID 146719610
2-phenyl-4-[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole
CID 147571210
2-[4-[6-(4-naphthalen-2-ylphenyl)-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole
CID 170046632
2-phenyl-6-[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole
CID 153017614
5-[4-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-phenyl-1,3-benzoxazole
CID 170681699

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-5-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]naphthalen-1-yl]-1,3-benzoxazole?
The IUPAC name of 2-phenyl-5-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]naphthalen-1-yl]-1,3-benzoxazole (CID 153310290) is 2-phenyl-5-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]naphthalen-1-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-phenyl-5-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]naphthalen-1-yl]-1,3-benzoxazole?
The canonical SMILES for 2-phenyl-5-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]naphthalen-1-yl]-1,3-benzoxazole is c1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccc6oc(-c7ccccc7)nc6c5)c5ccccc45)nc(-c4ccccc4)n3)cc2)cc1.
What is the InChIKey of 2-phenyl-5-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]naphthalen-1-yl]-1,3-benzoxazole?
The InChIKey is RBMVGOIAGQYXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H29N3O/c1-4-12-30(13-5-1)31-20-22-32(23-21-31)40-29-41(47-44(46-40)33-14-6-2-7-15-33)39-26-25-36(37-18-10-11-19-38(37)39)35-24-27-43-42(28-35)48-45(49-43)34-16-8-3-9-17-34/h1-29H.
What are the key properties of 2-phenyl-5-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]naphthalen-1-yl]-1,3-benzoxazole?
2-phenyl-5-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]naphthalen-1-yl]-1,3-benzoxazole has a molecular weight of 627.75 g/mol, XLogP of 11.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-5-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]naphthalen-1-yl]-1,3-benzoxazole is sourced from PubChem (CID 153310290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).