2-[9-(4,6-diphenylpyrimidin-2-yl)dibenzofuran-4-yl]-1,3-benzothiazole

C35H21N3OS — CID 147780895

IUPAC2-[9-(4,6-diphenylpyrimidin-2-yl)dibenzofuran-4-yl]-1,3-benzothiazole
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cccc4oc5c(-c6nc7ccccc7s6)cccc5c34)n2)cc1
InChIInChI=1S/C35H21N3OS/c1-3-11-22(12-4-1)28-21-29(23-13-5-2-6-14-23)37-34(36-28)25-16-10-19-30-32(25)24-15-9-17-26(33(24)39-30)35-38-27-18-7-8-20-31(27)40-35/h1-21H
InChIKeyHHTQTYFOBPLPME-UHFFFAOYSA-N
MW531.64 g/mol
LogP9.65
Rot. Bonds4

About 2-[9-(4,6-diphenylpyrimidin-2-yl)dibenzofuran-4-yl]-1,3-benzothiazole

2-[9-(4,6-diphenylpyrimidin-2-yl)dibenzofuran-4-yl]-1,3-benzothiazole (PubChem CID 147780895) has the molecular formula C35H21N3OS and a molecular weight of 531.64 g/mol. Its IUPAC name is 2-[9-(4,6-diphenylpyrimidin-2-yl)dibenzofuran-4-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[9-(4,6-diphenylpyrimidin-2-yl)dibenzofuran-4-yl]-1,3-benzothiazole
PubChem CID147780895
Molecular FormulaC35H21N3OS
Molecular Weight531.64 g/mol
Exact Mass531.14
IUPAC Name2-[9-(4,6-diphenylpyrimidin-2-yl)dibenzofuran-4-yl]-1,3-benzothiazole
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cccc4oc5c(-c6nc7ccccc7s6)cccc5c34)n2)cc1
InChIInChI=1S/C35H21N3OS/c1-3-11-22(12-4-1)28-21-29(23-13-5-2-6-14-23)37-34(36-28)25-16-10-19-30-32(25)24-15-9-17-26(33(24)39-30)35-38-27-18-7-8-20-31(27)40-35/h1-21H
InChIKeyHHTQTYFOBPLPME-UHFFFAOYSA-N
XLogP9.65
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.64
LogP ≤ 59.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[9-[4-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzofuran-4-yl]-1,3-benzothiazole;2-[9-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]dibenzofuran-4-yl]-1,3-benzothiazole
CID 158968837
2-[9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-1,3-benzothiazole
CID 148914792
6-[3-[3-[2-[6-(1,3-benzothiazol-2-yl)dibenzofuran-1-yl]-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-2-[9-[2-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-4-yl]dibenzofuran-4-yl]-1,3-benzothiazole
CID 147554645
2-[9-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-1,3-benzothiazole;2-[9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-1,3-benzothiazole
CID 160807672
2-[9-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-1,3-benzothiazole;2-[9-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-1,3-benzothiazole
CID 158470283
2-[4-[9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-4-yl]phenyl]-1,3-benzothiazole
CID 149158091
2-[4-[9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-4-yl]phenyl]-1,3-benzothiazole;2-[4-[9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-4-yl]phenyl]-1,3-benzothiazole
CID 161158344
2-[6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 153263520
2-[3-[9-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]phenyl]-1,3-benzothiazole
CID 147663496
2-[9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]-1,3-benzothiazole
CID 153077679
2,4-diphenyl-6-[6-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]dibenzofuran-1-yl]-1,3,5-triazine;2,4-diphenyl-6-[6-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]-1,3,5-triazine
CID 159237047
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 2-[9-(4,6-diphenylpyrimidin-2-yl)dibenzofuran-4-yl]-1,3-benzothiazole?
The IUPAC name of 2-[9-(4,6-diphenylpyrimidin-2-yl)dibenzofuran-4-yl]-1,3-benzothiazole (CID 147780895) is 2-[9-(4,6-diphenylpyrimidin-2-yl)dibenzofuran-4-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[9-(4,6-diphenylpyrimidin-2-yl)dibenzofuran-4-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[9-(4,6-diphenylpyrimidin-2-yl)dibenzofuran-4-yl]-1,3-benzothiazole is c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc4oc5c(-c6nc7ccccc7s6)cccc5c34)n2)cc1.
What is the InChIKey of 2-[9-(4,6-diphenylpyrimidin-2-yl)dibenzofuran-4-yl]-1,3-benzothiazole?
The InChIKey is HHTQTYFOBPLPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H21N3OS/c1-3-11-22(12-4-1)28-21-29(23-13-5-2-6-14-23)37-34(36-28)25-16-10-19-30-32(25)24-15-9-17-26(33(24)39-30)35-38-27-18-7-8-20-31(27)40-35/h1-21H.
What are the key properties of 2-[9-(4,6-diphenylpyrimidin-2-yl)dibenzofuran-4-yl]-1,3-benzothiazole?
2-[9-(4,6-diphenylpyrimidin-2-yl)dibenzofuran-4-yl]-1,3-benzothiazole has a molecular weight of 531.64 g/mol, XLogP of 9.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(4,6-diphenylpyrimidin-2-yl)dibenzofuran-4-yl]-1,3-benzothiazole is sourced from PubChem (CID 147780895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).