9-(4-dibenzothiophen-2-yl-6-phenylpyrimidin-2-yl)-2-(3-phenylphenyl)benzo[g][1,3]benzoxazole

C45H27N3OS — CID 176764469

IUPAC9-(4-dibenzothiophen-2-yl-6-phenylpyrimidin-2-yl)-2-(3-phenylphenyl)benzo[g][1,3]benzoxazole
SMILESc1ccc(-c2cccc(-c3nc4ccc5cccc(-c6nc(-c7ccccc7)cc(-c7ccc8sc9ccccc9c8c7)n6)c5c4o3)c2)cc1
InChIInChI=1S/C45H27N3OS/c1-3-11-28(12-4-1)31-16-9-17-33(25-31)45-48-37-23-21-30-15-10-19-35(42(30)43(37)49-45)44-46-38(29-13-5-2-6-14-29)27-39(47-44)32-22-24-41-36(26-32)34-18-7-8-20-40(34)50-41/h1-27H
InChIKeyFVAIISUPZMHMMH-UHFFFAOYSA-N
MW657.80 g/mol
LogP12.47
Rot. Bonds5

About 9-(4-dibenzothiophen-2-yl-6-phenylpyrimidin-2-yl)-2-(3-phenylphenyl)benzo[g][1,3]benzoxazole

9-(4-dibenzothiophen-2-yl-6-phenylpyrimidin-2-yl)-2-(3-phenylphenyl)benzo[g][1,3]benzoxazole (PubChem CID 176764469) has the molecular formula C45H27N3OS and a molecular weight of 657.80 g/mol. Its IUPAC name is 9-(4-dibenzothiophen-2-yl-6-phenylpyrimidin-2-yl)-2-(3-phenylphenyl)benzo[g][1,3]benzoxazole.

Molecular Properties

Compound Name9-(4-dibenzothiophen-2-yl-6-phenylpyrimidin-2-yl)-2-(3-phenylphenyl)benzo[g][1,3]benzoxazole
PubChem CID176764469
Molecular FormulaC45H27N3OS
Molecular Weight657.80 g/mol
Exact Mass657.19
IUPAC Name9-(4-dibenzothiophen-2-yl-6-phenylpyrimidin-2-yl)-2-(3-phenylphenyl)benzo[g][1,3]benzoxazole
SMILESc1ccc(-c2cccc(-c3nc4ccc5cccc(-c6nc(-c7ccccc7)cc(-c7ccc8sc9ccccc9c8c7)n6)c5c4o3)c2)cc1
InChIInChI=1S/C45H27N3OS/c1-3-11-28(12-4-1)31-16-9-17-33(25-31)45-48-37-23-21-30-15-10-19-35(42(30)43(37)49-45)44-46-38(29-13-5-2-6-14-29)27-39(47-44)32-22-24-41-36(26-32)34-18-7-8-20-40(34)50-41/h1-27H
InChIKeyFVAIISUPZMHMMH-UHFFFAOYSA-N
XLogP12.47
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.80
LogP ≤ 512.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

9-(4-dibenzothiophen-2-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)-2-phenylbenzo[g][1,3]benzoxazole
CID 176764314
9-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenylbenzo[g][1,3]benzoxazole
CID 176764410
9-[4-naphthalen-2-yl-6-(3-naphthalen-2-ylphenyl)-1,3,5-triazin-2-yl]-2-phenylbenzo[g][1,3]benzoxazole
CID 176764455
2-dibenzofuran-4-yl-4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-6-phenylpyrimidine
CID 171585439
2-phenyl-9-[3-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]benzo[g][1,3]benzoxazole
CID 176764392
4-(3-dibenzothiophen-2-ylphenyl)-6-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenyl-6-[3-(3-phenylphenyl)phenyl]pyrimidine;4-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenyl-6-[4-(3-phenylphenyl)phenyl]pyrimidine
CID 160765748
4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-2-(3-naphthalen-1-ylphenyl)-6-phenylpyrimidine
CID 171585058
N-[4-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 162702037
9-[4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzothiolo[2,3-g][1,3]benzoxazole
CID 171411327
8-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-phenylbenzo[g][1,3]benzoxazole
CID 138633638
N-(3-dibenzothiophen-2-ylphenyl)-5-phenyl-N-(4-phenylphenyl)-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaen-17-amine
CID 176631441
4-dibenzothiophen-3-yl-2-naphtho[1,2-b][1]benzofuran-7-yl-6-phenylpyrimidine
CID 166042732

Frequently Asked Questions

What is the IUPAC name of 9-(4-dibenzothiophen-2-yl-6-phenylpyrimidin-2-yl)-2-(3-phenylphenyl)benzo[g][1,3]benzoxazole?
The IUPAC name of 9-(4-dibenzothiophen-2-yl-6-phenylpyrimidin-2-yl)-2-(3-phenylphenyl)benzo[g][1,3]benzoxazole (CID 176764469) is 9-(4-dibenzothiophen-2-yl-6-phenylpyrimidin-2-yl)-2-(3-phenylphenyl)benzo[g][1,3]benzoxazole.
What is the SMILES notation for 9-(4-dibenzothiophen-2-yl-6-phenylpyrimidin-2-yl)-2-(3-phenylphenyl)benzo[g][1,3]benzoxazole?
The canonical SMILES for 9-(4-dibenzothiophen-2-yl-6-phenylpyrimidin-2-yl)-2-(3-phenylphenyl)benzo[g][1,3]benzoxazole is c1ccc(-c2cccc(-c3nc4ccc5cccc(-c6nc(-c7ccccc7)cc(-c7ccc8sc9ccccc9c8c7)n6)c5c4o3)c2)cc1.
What is the InChIKey of 9-(4-dibenzothiophen-2-yl-6-phenylpyrimidin-2-yl)-2-(3-phenylphenyl)benzo[g][1,3]benzoxazole?
The InChIKey is FVAIISUPZMHMMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N3OS/c1-3-11-28(12-4-1)31-16-9-17-33(25-31)45-48-37-23-21-30-15-10-19-35(42(30)43(37)49-45)44-46-38(29-13-5-2-6-14-29)27-39(47-44)32-22-24-41-36(26-32)34-18-7-8-20-40(34)50-41/h1-27H.
What are the key properties of 9-(4-dibenzothiophen-2-yl-6-phenylpyrimidin-2-yl)-2-(3-phenylphenyl)benzo[g][1,3]benzoxazole?
9-(4-dibenzothiophen-2-yl-6-phenylpyrimidin-2-yl)-2-(3-phenylphenyl)benzo[g][1,3]benzoxazole has a molecular weight of 657.80 g/mol, XLogP of 12.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-dibenzothiophen-2-yl-6-phenylpyrimidin-2-yl)-2-(3-phenylphenyl)benzo[g][1,3]benzoxazole is sourced from PubChem (CID 176764469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).