2-[4-(4-dibenzothiophen-4-yl-5,5-dimethylindeno[1,2-d]pyrimidin-2-yl)phenyl]-1,3-benzoxazole

C38H25N3OS — CID 118100147

IUPAC2-[4-(4-dibenzothiophen-4-yl-5,5-dimethylindeno[1,2-d]pyrimidin-2-yl)phenyl]-1,3-benzoxazole
SMILESCC1(C)c2ccccc2-c2nc(-c3ccc(-c4nc5ccccc5o4)cc3)nc(-c3cccc4c3sc3ccccc34)c21
InChIInChI=1S/C38H25N3OS/c1-38(2)28-14-5-3-11-26(28)33-32(38)34(27-13-9-12-25-24-10-4-8-17-31(24)43-35(25)27)41-36(40-33)22-18-20-23(21-19-22)37-39-29-15-6-7-16-30(29)42-37/h3-21H,1-2H3
InChIKeyPGUGDXFRHLGHEM-UHFFFAOYSA-N
MW571.71 g/mol
LogP10.29
Rot. Bonds3

About 2-[4-(4-dibenzothiophen-4-yl-5,5-dimethylindeno[1,2-d]pyrimidin-2-yl)phenyl]-1,3-benzoxazole

2-[4-(4-dibenzothiophen-4-yl-5,5-dimethylindeno[1,2-d]pyrimidin-2-yl)phenyl]-1,3-benzoxazole (PubChem CID 118100147) has the molecular formula C38H25N3OS and a molecular weight of 571.71 g/mol. Its IUPAC name is 2-[4-(4-dibenzothiophen-4-yl-5,5-dimethylindeno[1,2-d]pyrimidin-2-yl)phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-(4-dibenzothiophen-4-yl-5,5-dimethylindeno[1,2-d]pyrimidin-2-yl)phenyl]-1,3-benzoxazole
PubChem CID118100147
Molecular FormulaC38H25N3OS
Molecular Weight571.71 g/mol
Exact Mass571.17
IUPAC Name2-[4-(4-dibenzothiophen-4-yl-5,5-dimethylindeno[1,2-d]pyrimidin-2-yl)phenyl]-1,3-benzoxazole
SMILESCC1(C)c2ccccc2-c2nc(-c3ccc(-c4nc5ccccc5o4)cc3)nc(-c3cccc4c3sc3ccccc34)c21
InChIInChI=1S/C38H25N3OS/c1-38(2)28-14-5-3-11-26(28)33-32(38)34(27-13-9-12-25-24-10-4-8-17-31(24)43-35(25)27)41-36(40-33)22-18-20-23(21-19-22)37-39-29-15-6-7-16-30(29)42-37/h3-21H,1-2H3
InChIKeyPGUGDXFRHLGHEM-UHFFFAOYSA-N
XLogP10.29
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.71
LogP ≤ 510.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-dibenzothiophen-4-yl-5,5-dimethylindeno[1,2-d]pyrimidin-2-yl)phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[4-(4-dibenzothiophen-4-yl-5,5-dimethylindeno[1,2-d]pyrimidin-2-yl)phenyl]-1,3-benzoxazole (CID 118100147) is 2-[4-(4-dibenzothiophen-4-yl-5,5-dimethylindeno[1,2-d]pyrimidin-2-yl)phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-(4-dibenzothiophen-4-yl-5,5-dimethylindeno[1,2-d]pyrimidin-2-yl)phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-(4-dibenzothiophen-4-yl-5,5-dimethylindeno[1,2-d]pyrimidin-2-yl)phenyl]-1,3-benzoxazole is CC1(C)c2ccccc2-c2nc(-c3ccc(-c4nc5ccccc5o4)cc3)nc(-c3cccc4c3sc3ccccc34)c21.
What is the InChIKey of 2-[4-(4-dibenzothiophen-4-yl-5,5-dimethylindeno[1,2-d]pyrimidin-2-yl)phenyl]-1,3-benzoxazole?
The InChIKey is PGUGDXFRHLGHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H25N3OS/c1-38(2)28-14-5-3-11-26(28)33-32(38)34(27-13-9-12-25-24-10-4-8-17-31(24)43-35(25)27)41-36(40-33)22-18-20-23(21-19-22)37-39-29-15-6-7-16-30(29)42-37/h3-21H,1-2H3.
What are the key properties of 2-[4-(4-dibenzothiophen-4-yl-5,5-dimethylindeno[1,2-d]pyrimidin-2-yl)phenyl]-1,3-benzoxazole?
2-[4-(4-dibenzothiophen-4-yl-5,5-dimethylindeno[1,2-d]pyrimidin-2-yl)phenyl]-1,3-benzoxazole has a molecular weight of 571.71 g/mol, XLogP of 10.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-dibenzothiophen-4-yl-5,5-dimethylindeno[1,2-d]pyrimidin-2-yl)phenyl]-1,3-benzoxazole is sourced from PubChem (CID 118100147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).