4-dibenzofuran-2-yl-2-(8,8-dimethyl-5,5-diphenylindeno[2,1-c]thioxanthen-1-yl)pyrimidine

C50H34N2OS — CID 118081306

IUPAC4-dibenzofuran-2-yl-2-(8,8-dimethyl-5,5-diphenylindeno[2,1-c]thioxanthen-1-yl)pyrimidine
SMILESCC1(C)c2ccccc2-c2c1ccc1c2Sc2c(-c3nccc(-c4ccc5oc6ccccc6c5c4)n3)cccc2C1(c1ccccc1)c1ccccc1
InChIInChI=1S/C50H34N2OS/c1-49(2)38-21-11-9-19-35(38)45-39(49)25-26-41-47(45)54-46-36(20-13-22-40(46)50(41,32-14-5-3-6-15-32)33-16-7-4-8-17-33)48-51-29-28-42(52-48)31-24-27-44-37(30-31)34-18-10-12-23-43(34)53-44/h3-30H,1-2H3
InChIKeyOREIAOFRNAMSBD-UHFFFAOYSA-N
MW710.90 g/mol
LogP12.86
Rot. Bonds4

About 4-dibenzofuran-2-yl-2-(8,8-dimethyl-5,5-diphenylindeno[2,1-c]thioxanthen-1-yl)pyrimidine

4-dibenzofuran-2-yl-2-(8,8-dimethyl-5,5-diphenylindeno[2,1-c]thioxanthen-1-yl)pyrimidine (PubChem CID 118081306) has the molecular formula C50H34N2OS and a molecular weight of 710.90 g/mol. Its IUPAC name is 4-dibenzofuran-2-yl-2-(8,8-dimethyl-5,5-diphenylindeno[2,1-c]thioxanthen-1-yl)pyrimidine.

Molecular Properties

Compound Name4-dibenzofuran-2-yl-2-(8,8-dimethyl-5,5-diphenylindeno[2,1-c]thioxanthen-1-yl)pyrimidine
PubChem CID118081306
Molecular FormulaC50H34N2OS
Molecular Weight710.90 g/mol
Exact Mass710.24
IUPAC Name4-dibenzofuran-2-yl-2-(8,8-dimethyl-5,5-diphenylindeno[2,1-c]thioxanthen-1-yl)pyrimidine
SMILESCC1(C)c2ccccc2-c2c1ccc1c2Sc2c(-c3nccc(-c4ccc5oc6ccccc6c5c4)n3)cccc2C1(c1ccccc1)c1ccccc1
InChIInChI=1S/C50H34N2OS/c1-49(2)38-21-11-9-19-35(38)45-39(49)25-26-41-47(45)54-46-36(20-13-22-40(46)50(41,32-14-5-3-6-15-32)33-16-7-4-8-17-33)48-51-29-28-42(52-48)31-24-27-44-37(30-31)34-18-10-12-23-43(34)53-44/h3-30H,1-2H3
InChIKeyOREIAOFRNAMSBD-UHFFFAOYSA-N
XLogP12.86
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.90
LogP ≤ 512.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-dibenzofuran-2-yl-2-(8,8-dimethyl-5,5-diphenylindeno[2,1-c]thioxanthen-1-yl)pyrimidine?
The IUPAC name of 4-dibenzofuran-2-yl-2-(8,8-dimethyl-5,5-diphenylindeno[2,1-c]thioxanthen-1-yl)pyrimidine (CID 118081306) is 4-dibenzofuran-2-yl-2-(8,8-dimethyl-5,5-diphenylindeno[2,1-c]thioxanthen-1-yl)pyrimidine.
What is the SMILES notation for 4-dibenzofuran-2-yl-2-(8,8-dimethyl-5,5-diphenylindeno[2,1-c]thioxanthen-1-yl)pyrimidine?
The canonical SMILES for 4-dibenzofuran-2-yl-2-(8,8-dimethyl-5,5-diphenylindeno[2,1-c]thioxanthen-1-yl)pyrimidine is CC1(C)c2ccccc2-c2c1ccc1c2Sc2c(-c3nccc(-c4ccc5oc6ccccc6c5c4)n3)cccc2C1(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-dibenzofuran-2-yl-2-(8,8-dimethyl-5,5-diphenylindeno[2,1-c]thioxanthen-1-yl)pyrimidine?
The InChIKey is OREIAOFRNAMSBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H34N2OS/c1-49(2)38-21-11-9-19-35(38)45-39(49)25-26-41-47(45)54-46-36(20-13-22-40(46)50(41,32-14-5-3-6-15-32)33-16-7-4-8-17-33)48-51-29-28-42(52-48)31-24-27-44-37(30-31)34-18-10-12-23-43(34)53-44/h3-30H,1-2H3.
What are the key properties of 4-dibenzofuran-2-yl-2-(8,8-dimethyl-5,5-diphenylindeno[2,1-c]thioxanthen-1-yl)pyrimidine?
4-dibenzofuran-2-yl-2-(8,8-dimethyl-5,5-diphenylindeno[2,1-c]thioxanthen-1-yl)pyrimidine has a molecular weight of 710.90 g/mol, XLogP of 12.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dibenzofuran-2-yl-2-(8,8-dimethyl-5,5-diphenylindeno[2,1-c]thioxanthen-1-yl)pyrimidine is sourced from PubChem (CID 118081306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).