2-dibenzofuran-4-yl-5-[5-(2-dibenzothiophen-4-ylpyrimidin-5-yl)naphthalen-1-yl]pyrimidine

C42H24N4OS — CID 118477893

IUPAC2-dibenzofuran-4-yl-5-[5-(2-dibenzothiophen-4-ylpyrimidin-5-yl)naphthalen-1-yl]pyrimidine
SMILESc1ccc2c(c1)oc1c(-c3ncc(-c4cccc5c(-c6cnc(-c7cccc8c7sc7ccccc78)nc6)cccc45)cn3)cccc12
InChIInChI=1S/C42H24N4OS/c1-3-19-37-31(9-1)33-15-7-17-35(39(33)47-37)41-43-21-25(22-44-41)27-11-5-14-30-28(12-6-13-29(27)30)26-23-45-42(46-24-26)36-18-8-16-34-32-10-2-4-20-38(32)48-40(34)36/h1-24H
InChIKeyCRRRSQHTCQVJJV-UHFFFAOYSA-N
MW632.75 g/mol
LogP11.36
Rot. Bonds4

About 2-dibenzofuran-4-yl-5-[5-(2-dibenzothiophen-4-ylpyrimidin-5-yl)naphthalen-1-yl]pyrimidine

2-dibenzofuran-4-yl-5-[5-(2-dibenzothiophen-4-ylpyrimidin-5-yl)naphthalen-1-yl]pyrimidine (PubChem CID 118477893) has the molecular formula C42H24N4OS and a molecular weight of 632.75 g/mol. Its IUPAC name is 2-dibenzofuran-4-yl-5-[5-(2-dibenzothiophen-4-ylpyrimidin-5-yl)naphthalen-1-yl]pyrimidine.

Molecular Properties

Compound Name2-dibenzofuran-4-yl-5-[5-(2-dibenzothiophen-4-ylpyrimidin-5-yl)naphthalen-1-yl]pyrimidine
PubChem CID118477893
Molecular FormulaC42H24N4OS
Molecular Weight632.75 g/mol
Exact Mass632.17
IUPAC Name2-dibenzofuran-4-yl-5-[5-(2-dibenzothiophen-4-ylpyrimidin-5-yl)naphthalen-1-yl]pyrimidine
SMILESc1ccc2c(c1)oc1c(-c3ncc(-c4cccc5c(-c6cnc(-c7cccc8c7sc7ccccc78)nc6)cccc45)cn3)cccc12
InChIInChI=1S/C42H24N4OS/c1-3-19-37-31(9-1)33-15-7-17-35(39(33)47-37)41-43-21-25(22-44-41)27-11-5-14-30-28(12-6-13-29(27)30)26-23-45-42(46-24-26)36-18-8-16-34-32-10-2-4-20-38(32)48-40(34)36/h1-24H
InChIKeyCRRRSQHTCQVJJV-UHFFFAOYSA-N
XLogP11.36
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.75
LogP ≤ 511.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-dibenzofuran-4-yl-5-[5-(2-dibenzothiophen-4-ylpyrimidin-5-yl)naphthalen-1-yl]pyrimidine?
The IUPAC name of 2-dibenzofuran-4-yl-5-[5-(2-dibenzothiophen-4-ylpyrimidin-5-yl)naphthalen-1-yl]pyrimidine (CID 118477893) is 2-dibenzofuran-4-yl-5-[5-(2-dibenzothiophen-4-ylpyrimidin-5-yl)naphthalen-1-yl]pyrimidine.
What is the SMILES notation for 2-dibenzofuran-4-yl-5-[5-(2-dibenzothiophen-4-ylpyrimidin-5-yl)naphthalen-1-yl]pyrimidine?
The canonical SMILES for 2-dibenzofuran-4-yl-5-[5-(2-dibenzothiophen-4-ylpyrimidin-5-yl)naphthalen-1-yl]pyrimidine is c1ccc2c(c1)oc1c(-c3ncc(-c4cccc5c(-c6cnc(-c7cccc8c7sc7ccccc78)nc6)cccc45)cn3)cccc12.
What is the InChIKey of 2-dibenzofuran-4-yl-5-[5-(2-dibenzothiophen-4-ylpyrimidin-5-yl)naphthalen-1-yl]pyrimidine?
The InChIKey is CRRRSQHTCQVJJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24N4OS/c1-3-19-37-31(9-1)33-15-7-17-35(39(33)47-37)41-43-21-25(22-44-41)27-11-5-14-30-28(12-6-13-29(27)30)26-23-45-42(46-24-26)36-18-8-16-34-32-10-2-4-20-38(32)48-40(34)36/h1-24H.
What are the key properties of 2-dibenzofuran-4-yl-5-[5-(2-dibenzothiophen-4-ylpyrimidin-5-yl)naphthalen-1-yl]pyrimidine?
2-dibenzofuran-4-yl-5-[5-(2-dibenzothiophen-4-ylpyrimidin-5-yl)naphthalen-1-yl]pyrimidine has a molecular weight of 632.75 g/mol, XLogP of 11.36, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibenzofuran-4-yl-5-[5-(2-dibenzothiophen-4-ylpyrimidin-5-yl)naphthalen-1-yl]pyrimidine is sourced from PubChem (CID 118477893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).