5-[6-(6-dibenzofuran-4-yl-3-pyridinyl)naphthalen-1-yl]-2-dibenzothiophen-4-ylpyrimidine

C43H25N3OS — CID 118477997

IUPAC5-[6-(6-dibenzofuran-4-yl-3-pyridinyl)naphthalen-1-yl]-2-dibenzothiophen-4-ylpyrimidine
SMILESc1cc(-c2cnc(-c3cccc4c3sc3ccccc34)nc2)c2ccc(-c3ccc(-c4cccc5c4oc4ccccc45)nc3)cc2c1
InChIInChI=1S/C43H25N3OS/c1-3-16-39-32(9-1)34-12-6-14-36(41(34)47-39)38-21-19-28(23-44-38)26-18-20-31-27(22-26)8-5-11-30(31)29-24-45-43(46-25-29)37-15-7-13-35-33-10-2-4-17-40(33)48-42(35)37/h1-25H
InChIKeyBQEQFVNRMUBTJF-UHFFFAOYSA-N
MW631.76 g/mol
LogP11.96
Rot. Bonds4

About 5-[6-(6-dibenzofuran-4-yl-3-pyridinyl)naphthalen-1-yl]-2-dibenzothiophen-4-ylpyrimidine

5-[6-(6-dibenzofuran-4-yl-3-pyridinyl)naphthalen-1-yl]-2-dibenzothiophen-4-ylpyrimidine (PubChem CID 118477997) has the molecular formula C43H25N3OS and a molecular weight of 631.76 g/mol. Its IUPAC name is 5-[6-(6-dibenzofuran-4-yl-3-pyridinyl)naphthalen-1-yl]-2-dibenzothiophen-4-ylpyrimidine.

Molecular Properties

Compound Name5-[6-(6-dibenzofuran-4-yl-3-pyridinyl)naphthalen-1-yl]-2-dibenzothiophen-4-ylpyrimidine
PubChem CID118477997
Molecular FormulaC43H25N3OS
Molecular Weight631.76 g/mol
Exact Mass631.17
IUPAC Name5-[6-(6-dibenzofuran-4-yl-3-pyridinyl)naphthalen-1-yl]-2-dibenzothiophen-4-ylpyrimidine
SMILESc1cc(-c2cnc(-c3cccc4c3sc3ccccc34)nc2)c2ccc(-c3ccc(-c4cccc5c4oc4ccccc45)nc3)cc2c1
InChIInChI=1S/C43H25N3OS/c1-3-16-39-32(9-1)34-12-6-14-36(41(34)47-39)38-21-19-28(23-44-38)26-18-20-31-27(22-26)8-5-11-30(31)29-24-45-43(46-25-29)37-15-7-13-35-33-10-2-4-17-40(33)48-42(35)37/h1-25H
InChIKeyBQEQFVNRMUBTJF-UHFFFAOYSA-N
XLogP11.96
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.76
LogP ≤ 511.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(6-dibenzofuran-4-yl-3-pyridinyl)naphthalen-1-yl]-2-dibenzothiophen-4-ylpyrimidine?
The IUPAC name of 5-[6-(6-dibenzofuran-4-yl-3-pyridinyl)naphthalen-1-yl]-2-dibenzothiophen-4-ylpyrimidine (CID 118477997) is 5-[6-(6-dibenzofuran-4-yl-3-pyridinyl)naphthalen-1-yl]-2-dibenzothiophen-4-ylpyrimidine.
What is the SMILES notation for 5-[6-(6-dibenzofuran-4-yl-3-pyridinyl)naphthalen-1-yl]-2-dibenzothiophen-4-ylpyrimidine?
The canonical SMILES for 5-[6-(6-dibenzofuran-4-yl-3-pyridinyl)naphthalen-1-yl]-2-dibenzothiophen-4-ylpyrimidine is c1cc(-c2cnc(-c3cccc4c3sc3ccccc34)nc2)c2ccc(-c3ccc(-c4cccc5c4oc4ccccc45)nc3)cc2c1.
What is the InChIKey of 5-[6-(6-dibenzofuran-4-yl-3-pyridinyl)naphthalen-1-yl]-2-dibenzothiophen-4-ylpyrimidine?
The InChIKey is BQEQFVNRMUBTJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H25N3OS/c1-3-16-39-32(9-1)34-12-6-14-36(41(34)47-39)38-21-19-28(23-44-38)26-18-20-31-27(22-26)8-5-11-30(31)29-24-45-43(46-25-29)37-15-7-13-35-33-10-2-4-17-40(33)48-42(35)37/h1-25H.
What are the key properties of 5-[6-(6-dibenzofuran-4-yl-3-pyridinyl)naphthalen-1-yl]-2-dibenzothiophen-4-ylpyrimidine?
5-[6-(6-dibenzofuran-4-yl-3-pyridinyl)naphthalen-1-yl]-2-dibenzothiophen-4-ylpyrimidine has a molecular weight of 631.76 g/mol, XLogP of 11.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(6-dibenzofuran-4-yl-3-pyridinyl)naphthalen-1-yl]-2-dibenzothiophen-4-ylpyrimidine is sourced from PubChem (CID 118477997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).