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

C45H29N3O — CID 174333584

IUPAC5-[2-[1-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-2-yl]phenyl]-1,3-benzoxazole
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3ccccc3-c3c(-c4ccccc4-c4ccc5ocnc5c4)ccc4ccccc34)n2)cc1
InChIInChI=1S/C45H29N3O/c1-3-14-31(15-4-1)40-28-41(32-16-5-2-6-17-32)48-45(47-40)39-22-12-11-21-37(39)44-35-19-8-7-13-30(35)23-25-38(44)36-20-10-9-18-34(36)33-24-26-43-42(27-33)46-29-49-43/h1-29H
InChIKeyURPPVWYFLADBBD-UHFFFAOYSA-N
MW627.75 g/mol
LogP11.77
Rot. Bonds6

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

5-[2-[1-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-2-yl]phenyl]-1,3-benzoxazole (PubChem CID 174333584) has the molecular formula C45H29N3O and a molecular weight of 627.75 g/mol. Its IUPAC name is 5-[2-[1-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-2-yl]phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name5-[2-[1-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-2-yl]phenyl]-1,3-benzoxazole
PubChem CID174333584
Molecular FormulaC45H29N3O
Molecular Weight627.75 g/mol
Exact Mass627.23
IUPAC Name5-[2-[1-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-2-yl]phenyl]-1,3-benzoxazole
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3ccccc3-c3c(-c4ccccc4-c4ccc5ocnc5c4)ccc4ccccc34)n2)cc1
InChIInChI=1S/C45H29N3O/c1-3-14-31(15-4-1)40-28-41(32-16-5-2-6-17-32)48-45(47-40)39-22-12-11-21-37(39)44-35-19-8-7-13-30(35)23-25-38(44)36-20-10-9-18-34(36)33-24-26-43-42(27-33)46-29-49-43/h1-29H
InChIKeyURPPVWYFLADBBD-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-(3-phenylisoquinolin-1-yl)phenyl]naphthalen-2-yl]-1,3-benzoxazole
CID 174332890
5-[1-[4-(2-phenylquinazolin-4-yl)phenyl]naphthalen-2-yl]-1,3-benzoxazole
CID 174332810
4-[1-[2-(4-phenylquinolin-2-yl)phenyl]naphthalen-2-yl]-1,3-benzoxazole
CID 174332912
5-[1-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]-2-phenyl-1,3-benzoxazole
CID 174332746
2,4-diphenyl-6-[1-[4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]naphthalen-2-yl]-1,3,5-triazine
CID 129101509
2-[1-(4,6-diphenylpyrimidin-2-yl)naphthalen-2-yl]-4,6-diphenyl-1,3,5-triazine
CID 129101507
2-[2-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]xanthen-9-one
CID 149482909
2-[2,5-di(dibenzofuran-2-yl)phenyl]-4-naphthalen-1-yl-6-phenylpyrimidine
CID 123288806
5-[3-[1-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]phenyl]-2-phenyl-1,3-benzoxazole
CID 174333735
7-[2-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-1-yl]-2-phenyl-2,3-dihydro-1,3-benzoxazole
CID 174333284
4-[3-dibenzofuran-2-yl-5-(2-phenanthren-3-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171583028
4,6-diphenyl-2-(2-spiro[fluorene-9,9'-xanthene]-2'-ylnaphthalen-1-yl)pyrimidine
CID 137388304

Frequently Asked Questions

What is the IUPAC name of 5-[2-[1-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-2-yl]phenyl]-1,3-benzoxazole?
The IUPAC name of 5-[2-[1-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-2-yl]phenyl]-1,3-benzoxazole (CID 174333584) is 5-[2-[1-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-2-yl]phenyl]-1,3-benzoxazole.
What is the SMILES notation for 5-[2-[1-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-2-yl]phenyl]-1,3-benzoxazole?
The canonical SMILES for 5-[2-[1-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-2-yl]phenyl]-1,3-benzoxazole is c1ccc(-c2cc(-c3ccccc3)nc(-c3ccccc3-c3c(-c4ccccc4-c4ccc5ocnc5c4)ccc4ccccc34)n2)cc1.
What is the InChIKey of 5-[2-[1-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-2-yl]phenyl]-1,3-benzoxazole?
The InChIKey is URPPVWYFLADBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H29N3O/c1-3-14-31(15-4-1)40-28-41(32-16-5-2-6-17-32)48-45(47-40)39-22-12-11-21-37(39)44-35-19-8-7-13-30(35)23-25-38(44)36-20-10-9-18-34(36)33-24-26-43-42(27-33)46-29-49-43/h1-29H.
What are the key properties of 5-[2-[1-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-2-yl]phenyl]-1,3-benzoxazole?
5-[2-[1-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-2-yl]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-[2-[1-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-2-yl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 174333584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).