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

C41H27N3O — CID 153017614

IUPAC2-phenyl-6-[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole
SMILESc1ccc(-c2ccc(-c3nc(-c4ccccc4)cc(-c4cccc(-c5ccc6nc(-c7ccccc7)oc6c5)c4)n3)cc2)cc1
InChIInChI=1S/C41H27N3O/c1-4-11-28(12-5-1)29-19-21-31(22-20-29)40-42-37(30-13-6-2-7-14-30)27-38(43-40)35-18-10-17-33(25-35)34-23-24-36-39(26-34)45-41(44-36)32-15-8-3-9-16-32/h1-27H
InChIKeyVBHJBVXXDCOTLY-UHFFFAOYSA-N
MW577.69 g/mol
LogP10.62
Rot. Bonds6

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

2-phenyl-6-[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole (PubChem CID 153017614) has the molecular formula C41H27N3O and a molecular weight of 577.69 g/mol. Its IUPAC name is 2-phenyl-6-[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-phenyl-6-[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole
PubChem CID153017614
Molecular FormulaC41H27N3O
Molecular Weight577.69 g/mol
Exact Mass577.22
IUPAC Name2-phenyl-6-[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole
SMILESc1ccc(-c2ccc(-c3nc(-c4ccccc4)cc(-c4cccc(-c5ccc6nc(-c7ccccc7)oc6c5)c4)n3)cc2)cc1
InChIInChI=1S/C41H27N3O/c1-4-11-28(12-5-1)29-19-21-31(22-20-29)40-42-37(30-13-6-2-7-14-30)27-38(43-40)35-18-10-17-33(25-35)34-23-24-36-39(26-34)45-41(44-36)32-15-8-3-9-16-32/h1-27H
InChIKeyVBHJBVXXDCOTLY-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

6-(2,6-diphenylpyrimidin-4-yl)-2-phenyl-1,3-benzoxazole
CID 147790794
2-phenyl-6-[6-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphthalen-2-yl]-1,3-benzoxazole
CID 153310091
2-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
CID 170681641
2-[4-[6-(4-naphthalen-2-ylphenyl)-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole
CID 170046632
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-[3-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
CID 170681660
2,4-diphenyl-6-[4-[3-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine;bis(2,4-diphenyl-6-[4-[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine)
CID 163726860
2,4-diphenyl-6-[4-[3-(3-phenylphenyl)phenyl]phenyl]pyrimidine
CID 58943731
6-[4-(4-bromophenyl)phenyl]-2-phenyl-1,3-benzoxazole
CID 170716750
2-[9-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]dibenzofuran-3-yl]-1,3-benzoxazole
CID 147695392
6-[4-carbazol-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-2-phenyl-1,3-benzoxazole
CID 170681491

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-6-[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole?
The IUPAC name of 2-phenyl-6-[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole (CID 153017614) is 2-phenyl-6-[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-phenyl-6-[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-phenyl-6-[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole is c1ccc(-c2ccc(-c3nc(-c4ccccc4)cc(-c4cccc(-c5ccc6nc(-c7ccccc7)oc6c5)c4)n3)cc2)cc1.
What is the InChIKey of 2-phenyl-6-[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole?
The InChIKey is VBHJBVXXDCOTLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H27N3O/c1-4-11-28(12-5-1)29-19-21-31(22-20-29)40-42-37(30-13-6-2-7-14-30)27-38(43-40)35-18-10-17-33(25-35)34-23-24-36-39(26-34)45-41(44-36)32-15-8-3-9-16-32/h1-27H.
What are the key properties of 2-phenyl-6-[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole?
2-phenyl-6-[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-6-[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 153017614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).