5-[7-(2-dibenzofuran-4-yl-1,2-dihydropyrimidin-5-yl)naphthalen-2-yl]-2-dibenzothiophen-4-ylpyrimidine

C42H26N4OS — CID 118477888

IUPAC5-[7-(2-dibenzofuran-4-yl-1,2-dihydropyrimidin-5-yl)naphthalen-2-yl]-2-dibenzothiophen-4-ylpyrimidine
SMILESC1=NC(c2cccc3c2oc2ccccc23)NC=C1c1ccc2ccc(-c3cnc(-c4cccc5c4sc4ccccc45)nc3)cc2c1
InChIInChI=1S/C42H26N4OS/c1-3-13-37-31(7-1)33-9-5-11-35(39(33)47-37)41-43-21-29(22-44-41)26-17-15-25-16-18-27(20-28(25)19-26)30-23-45-42(46-24-30)36-12-6-10-34-32-8-2-4-14-38(32)48-40(34)36/h1-24,41,43H
InChIKeyFSHZVTDAZIFBCN-UHFFFAOYSA-N
MW634.76 g/mol
LogP10.94
Rot. Bonds4

About 5-[7-(2-dibenzofuran-4-yl-1,2-dihydropyrimidin-5-yl)naphthalen-2-yl]-2-dibenzothiophen-4-ylpyrimidine

5-[7-(2-dibenzofuran-4-yl-1,2-dihydropyrimidin-5-yl)naphthalen-2-yl]-2-dibenzothiophen-4-ylpyrimidine (PubChem CID 118477888) has the molecular formula C42H26N4OS and a molecular weight of 634.76 g/mol. Its IUPAC name is 5-[7-(2-dibenzofuran-4-yl-1,2-dihydropyrimidin-5-yl)naphthalen-2-yl]-2-dibenzothiophen-4-ylpyrimidine.

Molecular Properties

Compound Name5-[7-(2-dibenzofuran-4-yl-1,2-dihydropyrimidin-5-yl)naphthalen-2-yl]-2-dibenzothiophen-4-ylpyrimidine
PubChem CID118477888
Molecular FormulaC42H26N4OS
Molecular Weight634.76 g/mol
Exact Mass634.18
IUPAC Name5-[7-(2-dibenzofuran-4-yl-1,2-dihydropyrimidin-5-yl)naphthalen-2-yl]-2-dibenzothiophen-4-ylpyrimidine
SMILESC1=NC(c2cccc3c2oc2ccccc23)NC=C1c1ccc2ccc(-c3cnc(-c4cccc5c4sc4ccccc45)nc3)cc2c1
InChIInChI=1S/C42H26N4OS/c1-3-13-37-31(7-1)33-9-5-11-35(39(33)47-37)41-43-21-29(22-44-41)26-17-15-25-16-18-27(20-28(25)19-26)30-23-45-42(46-24-30)36-12-6-10-34-32-8-2-4-14-38(32)48-40(34)36/h1-24,41,43H
InChIKeyFSHZVTDAZIFBCN-UHFFFAOYSA-N
XLogP10.94
TPSA63.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.76
LogP ≤ 510.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-dibenzofuran-4-yl-5-[5-(2-dibenzofuran-4-yl-1,2-dihydropyrimidin-5-yl)naphthalen-2-yl]pyrimidine
CID 137383751
5-[6-(6-dibenzofuran-4-yl-3-pyridinyl)naphthalen-2-yl]-2-dibenzothiophen-4-ylpyrimidine
CID 118477915
2-chrysen-2-yl-4-dibenzofuran-4-yl-6-dibenzothiophen-4-yl-1,3,5-triazine
CID 170131595
4-dibenzofuran-4-yl-2-dibenzothiophen-4-ylpyrimidine
CID 155078239
2-dibenzofuran-4-yl-4-dibenzothiophen-4-yl-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazine
CID 163799019
2-(3-dibenzofuran-4-ylphenyl)-4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazine
CID 171445309
2-(4-dibenzofuran-4-ylphenyl)-4-dibenzothiophen-4-yl-6-(2-naphthalen-1-ylphenyl)-1,3,5-triazine
CID 165160132
2-(3-dibenzofuran-4-ylphenyl)-4,6-diphenyl-1,3,5-triazine;2-dibenzothiophen-4-yl-4,6-diphenyl-1,3,5-triazine
CID 144953430
2-(4-dibenzofuran-1-yldibenzofuran-1-yl)-4-dibenzothiophen-4-yl-6-naphthalen-2-yl-1,3,5-triazine
CID 166741703
2-dibenzothiophen-4-yl-4-[4-(7-phenylnaphthalen-2-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 139441660
2-(4-dibenzofuran-4-ylphenyl)-4-(3-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazine
CID 130288940
2-(4-dibenzofuran-1-ylphenyl)-4-dibenzothiophen-4-yl-6-naphthalen-2-yl-1,3,5-triazine
CID 166743049

Frequently Asked Questions

What is the IUPAC name of 5-[7-(2-dibenzofuran-4-yl-1,2-dihydropyrimidin-5-yl)naphthalen-2-yl]-2-dibenzothiophen-4-ylpyrimidine?
The IUPAC name of 5-[7-(2-dibenzofuran-4-yl-1,2-dihydropyrimidin-5-yl)naphthalen-2-yl]-2-dibenzothiophen-4-ylpyrimidine (CID 118477888) is 5-[7-(2-dibenzofuran-4-yl-1,2-dihydropyrimidin-5-yl)naphthalen-2-yl]-2-dibenzothiophen-4-ylpyrimidine.
What is the SMILES notation for 5-[7-(2-dibenzofuran-4-yl-1,2-dihydropyrimidin-5-yl)naphthalen-2-yl]-2-dibenzothiophen-4-ylpyrimidine?
The canonical SMILES for 5-[7-(2-dibenzofuran-4-yl-1,2-dihydropyrimidin-5-yl)naphthalen-2-yl]-2-dibenzothiophen-4-ylpyrimidine is C1=NC(c2cccc3c2oc2ccccc23)NC=C1c1ccc2ccc(-c3cnc(-c4cccc5c4sc4ccccc45)nc3)cc2c1.
What is the InChIKey of 5-[7-(2-dibenzofuran-4-yl-1,2-dihydropyrimidin-5-yl)naphthalen-2-yl]-2-dibenzothiophen-4-ylpyrimidine?
The InChIKey is FSHZVTDAZIFBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26N4OS/c1-3-13-37-31(7-1)33-9-5-11-35(39(33)47-37)41-43-21-29(22-44-41)26-17-15-25-16-18-27(20-28(25)19-26)30-23-45-42(46-24-30)36-12-6-10-34-32-8-2-4-14-38(32)48-40(34)36/h1-24,41,43H.
What are the key properties of 5-[7-(2-dibenzofuran-4-yl-1,2-dihydropyrimidin-5-yl)naphthalen-2-yl]-2-dibenzothiophen-4-ylpyrimidine?
5-[7-(2-dibenzofuran-4-yl-1,2-dihydropyrimidin-5-yl)naphthalen-2-yl]-2-dibenzothiophen-4-ylpyrimidine has a molecular weight of 634.76 g/mol, XLogP of 10.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-(2-dibenzofuran-4-yl-1,2-dihydropyrimidin-5-yl)naphthalen-2-yl]-2-dibenzothiophen-4-ylpyrimidine is sourced from PubChem (CID 118477888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).