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

C45H29N3O — CID 170046632

IUPAC2-[4-[6-(4-naphthalen-2-ylphenyl)-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole
SMILESc1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccc6ccccc6c5)cc4)cc(-c4ccc(-c5nc6ccccc6o5)cc4)n3)cc2)cc1
InChIInChI=1S/C45H29N3O/c1-2-8-30(9-3-1)32-16-23-36(24-17-32)44-46-41(34-19-14-33(15-20-34)39-27-18-31-10-4-5-11-38(31)28-39)29-42(47-44)35-21-25-37(26-22-35)45-48-40-12-6-7-13-43(40)49-45/h1-29H
InChIKeyAZVUTELRVVLHKR-UHFFFAOYSA-N
MW627.75 g/mol
LogP11.77
Rot. Bonds6

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

2-[4-[6-(4-naphthalen-2-ylphenyl)-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole (PubChem CID 170046632) has the molecular formula C45H29N3O and a molecular weight of 627.75 g/mol. Its IUPAC name is 2-[4-[6-(4-naphthalen-2-ylphenyl)-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-[6-(4-naphthalen-2-ylphenyl)-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole
PubChem CID170046632
Molecular FormulaC45H29N3O
Molecular Weight627.75 g/mol
Exact Mass627.23
IUPAC Name2-[4-[6-(4-naphthalen-2-ylphenyl)-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole
SMILESc1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccc6ccccc6c5)cc4)cc(-c4ccc(-c5nc6ccccc6o5)cc4)n3)cc2)cc1
InChIInChI=1S/C45H29N3O/c1-2-8-30(9-3-1)32-16-23-36(24-17-32)44-46-41(34-19-14-33(15-20-34)39-27-18-31-10-4-5-11-38(31)28-39)29-42(47-44)35-21-25-37(26-22-35)45-48-40-12-6-7-13-43(40)49-45/h1-29H
InChIKeyAZVUTELRVVLHKR-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

2-[4-[2-[4-(1,3-benzothiazol-2-yl)phenyl]-6-(4-naphthalen-2-ylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole
CID 168844879
2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-1,3-benzoxazole
CID 70830032
2-[3-(1,3-benzoxazol-2-yl)-5-[4-(3,5-diphenylphenyl)-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
CID 176740351
2-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
CID 170681641
2-phenyl-6-[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole
CID 153017614
2-phenyl-6-[6-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphthalen-2-yl]-1,3-benzoxazole
CID 153310091
6-(2,6-diphenylpyrimidin-4-yl)-2-phenyl-1,3-benzoxazole
CID 147790794
2-[4-[4-(2-naphthalen-2-ylquinazolin-4-yl)phenyl]phenyl]-1,3-benzoxazole
CID 147685695
2-[3-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
CID 170681660
2-[4-[4-[4-(1,8a-dihydronaphthalen-2-yl)phenyl]-6-(4-naphthalen-2-ylphenyl)pyrimidin-2-yl]phenyl]-1,3-benzoxazole
CID 170047023
4-[4-[7-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]phenyl]-2,6-diphenylpyrimidine
CID 118133256
N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-naphthalen-2-yl-N-[4-(8-phenyl-1,7-naphthyridin-6-yl)phenyl]aniline
CID 171463408

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-(4-naphthalen-2-ylphenyl)-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[4-[6-(4-naphthalen-2-ylphenyl)-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole (CID 170046632) is 2-[4-[6-(4-naphthalen-2-ylphenyl)-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-[6-(4-naphthalen-2-ylphenyl)-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-[6-(4-naphthalen-2-ylphenyl)-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole is c1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccc6ccccc6c5)cc4)cc(-c4ccc(-c5nc6ccccc6o5)cc4)n3)cc2)cc1.
What is the InChIKey of 2-[4-[6-(4-naphthalen-2-ylphenyl)-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole?
The InChIKey is AZVUTELRVVLHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H29N3O/c1-2-8-30(9-3-1)32-16-23-36(24-17-32)44-46-41(34-19-14-33(15-20-34)39-27-18-31-10-4-5-11-38(31)28-39)29-42(47-44)35-21-25-37(26-22-35)45-48-40-12-6-7-13-43(40)49-45/h1-29H.
What are the key properties of 2-[4-[6-(4-naphthalen-2-ylphenyl)-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole?
2-[4-[6-(4-naphthalen-2-ylphenyl)-2-(4-phenylphenyl)pyrimidin-4-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 2-[4-[6-(4-naphthalen-2-ylphenyl)-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 170046632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).