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

C45H29N3O — CID 174332746

IUPAC5-[1-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]-2-phenyl-1,3-benzoxazole
SMILESc1ccc(-c2cc(-c3ccc(-c4c(-c5ccc6oc(-c7ccccc7)nc6c5)ccc5ccccc45)cc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C45H29N3O/c1-4-13-31(14-5-1)39-29-40(47-44(46-39)34-15-6-2-7-16-34)32-20-22-33(23-21-32)43-37-19-11-10-12-30(37)24-26-38(43)36-25-27-42-41(28-36)48-45(49-42)35-17-8-3-9-18-35/h1-29H
InChIKeyCEIDYTWKGYCPDP-UHFFFAOYSA-N
MW627.75 g/mol
LogP11.77
Rot. Bonds6

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

5-[1-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]-2-phenyl-1,3-benzoxazole (PubChem CID 174332746) has the molecular formula C45H29N3O and a molecular weight of 627.75 g/mol. Its IUPAC name is 5-[1-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]-2-phenyl-1,3-benzoxazole.

Molecular Properties

Compound Name5-[1-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]-2-phenyl-1,3-benzoxazole
PubChem CID174332746
Molecular FormulaC45H29N3O
Molecular Weight627.75 g/mol
Exact Mass627.23
IUPAC Name5-[1-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]-2-phenyl-1,3-benzoxazole
SMILESc1ccc(-c2cc(-c3ccc(-c4c(-c5ccc6oc(-c7ccccc7)nc6c5)ccc5ccccc45)cc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C45H29N3O/c1-4-13-31(14-5-1)39-29-40(47-44(46-39)34-15-6-2-7-16-34)32-20-22-33(23-21-32)43-37-19-11-10-12-30(37)24-26-38(43)36-25-27-42-41(28-36)48-45(49-42)35-17-8-3-9-18-35/h1-29H
InChIKeyCEIDYTWKGYCPDP-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-[3-[1-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]phenyl]-2-phenyl-1,3-benzoxazole
CID 174333735
2-phenyl-5-[3-[1-[4-(2-phenylquinazolin-4-yl)phenyl]naphthalen-2-yl]phenyl]-1,3-benzoxazole
CID 174333729
2-phenyl-5-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]naphthalen-1-yl]-1,3-benzoxazole
CID 153310290
2-phenyl-6-[1-[4-(6-phenylpyridazin-3-yl)phenyl]naphthalen-2-yl]-1,3-benzoxazole
CID 174333028
2,4-diphenyl-6-[1-[4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]naphthalen-2-yl]-1,3,5-triazine
CID 129101509
5-[1-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]-2-phenylbenzo[g][1,3]benzoxazole
CID 174334557
5-[3-[2-[3-(2,6-diphenyl-4-pyridinyl)phenyl]naphthalen-1-yl]phenyl]-2-methyl-1,3-benzoxazole
CID 174334084
5-[1-[3-(2,6-diphenyl-4-pyridinyl)phenyl]naphthalen-2-yl]-2-methyl-1,3-benzoxazole
CID 174333209
2,4-diphenyl-6-[3-[1-(4-triphenylen-2-ylphenyl)naphthalen-2-yl]phenyl]pyrimidine
CID 155416651
2-[2-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 170277591
2-[4-[6-(4-naphthalen-2-ylphenyl)-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole
CID 170046632
5-[10-[4-(1,10-phenanthrolin-2-yl)phenyl]anthracen-9-yl]-2-phenyl-1,3-benzoxazole
CID 164780534

Frequently Asked Questions

What is the IUPAC name of 5-[1-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]-2-phenyl-1,3-benzoxazole?
The IUPAC name of 5-[1-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]-2-phenyl-1,3-benzoxazole (CID 174332746) is 5-[1-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]-2-phenyl-1,3-benzoxazole.
What is the SMILES notation for 5-[1-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]-2-phenyl-1,3-benzoxazole?
The canonical SMILES for 5-[1-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]-2-phenyl-1,3-benzoxazole is c1ccc(-c2cc(-c3ccc(-c4c(-c5ccc6oc(-c7ccccc7)nc6c5)ccc5ccccc45)cc3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 5-[1-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]-2-phenyl-1,3-benzoxazole?
The InChIKey is CEIDYTWKGYCPDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H29N3O/c1-4-13-31(14-5-1)39-29-40(47-44(46-39)34-15-6-2-7-16-34)32-20-22-33(23-21-32)43-37-19-11-10-12-30(37)24-26-38(43)36-25-27-42-41(28-36)48-45(49-42)35-17-8-3-9-18-35/h1-29H.
What are the key properties of 5-[1-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]-2-phenyl-1,3-benzoxazole?
5-[1-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]-2-phenyl-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 5-[1-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]-2-phenyl-1,3-benzoxazole is sourced from PubChem (CID 174332746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).