5-[6-(6-dibenzofuran-4-yl-3-pyridinyl)naphthalen-1-yl]-2-(8,9-dihydrodibenzothiophen-4-yl)pyrimidine

C43H27N3OS — CID 137383712

IUPAC5-[6-(6-dibenzofuran-4-yl-3-pyridinyl)naphthalen-1-yl]-2-(8,9-dihydrodibenzothiophen-4-yl)pyrimidine
SMILESC1=Cc2sc3c(-c4ncc(-c5cccc6cc(-c7ccc(-c8cccc9c8oc8ccccc89)nc7)ccc56)cn4)cccc3c2CC1
InChIInChI=1S/C43H27N3OS/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/h1,3-9,11-25H,2,10H2
InChIKeyUMGXWVUYSWPBCX-UHFFFAOYSA-N
MW633.78 g/mol
LogP11.77
Rot. Bonds4

About 5-[6-(6-dibenzofuran-4-yl-3-pyridinyl)naphthalen-1-yl]-2-(8,9-dihydrodibenzothiophen-4-yl)pyrimidine

5-[6-(6-dibenzofuran-4-yl-3-pyridinyl)naphthalen-1-yl]-2-(8,9-dihydrodibenzothiophen-4-yl)pyrimidine (PubChem CID 137383712) has the molecular formula C43H27N3OS and a molecular weight of 633.78 g/mol. Its IUPAC name is 5-[6-(6-dibenzofuran-4-yl-3-pyridinyl)naphthalen-1-yl]-2-(8,9-dihydrodibenzothiophen-4-yl)pyrimidine.

Molecular Properties

Compound Name5-[6-(6-dibenzofuran-4-yl-3-pyridinyl)naphthalen-1-yl]-2-(8,9-dihydrodibenzothiophen-4-yl)pyrimidine
PubChem CID137383712
Molecular FormulaC43H27N3OS
Molecular Weight633.78 g/mol
Exact Mass633.19
IUPAC Name5-[6-(6-dibenzofuran-4-yl-3-pyridinyl)naphthalen-1-yl]-2-(8,9-dihydrodibenzothiophen-4-yl)pyrimidine
SMILESC1=Cc2sc3c(-c4ncc(-c5cccc6cc(-c7ccc(-c8cccc9c8oc8ccccc89)nc7)ccc56)cn4)cccc3c2CC1
InChIInChI=1S/C43H27N3OS/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/h1,3-9,11-25H,2,10H2
InChIKeyUMGXWVUYSWPBCX-UHFFFAOYSA-N
XLogP11.77
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.78
LogP ≤ 511.77
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-(8,9-dihydrodibenzothiophen-4-yl)pyrimidine?
The IUPAC name of 5-[6-(6-dibenzofuran-4-yl-3-pyridinyl)naphthalen-1-yl]-2-(8,9-dihydrodibenzothiophen-4-yl)pyrimidine (CID 137383712) is 5-[6-(6-dibenzofuran-4-yl-3-pyridinyl)naphthalen-1-yl]-2-(8,9-dihydrodibenzothiophen-4-yl)pyrimidine.
What is the SMILES notation for 5-[6-(6-dibenzofuran-4-yl-3-pyridinyl)naphthalen-1-yl]-2-(8,9-dihydrodibenzothiophen-4-yl)pyrimidine?
The canonical SMILES for 5-[6-(6-dibenzofuran-4-yl-3-pyridinyl)naphthalen-1-yl]-2-(8,9-dihydrodibenzothiophen-4-yl)pyrimidine is C1=Cc2sc3c(-c4ncc(-c5cccc6cc(-c7ccc(-c8cccc9c8oc8ccccc89)nc7)ccc56)cn4)cccc3c2CC1.
What is the InChIKey of 5-[6-(6-dibenzofuran-4-yl-3-pyridinyl)naphthalen-1-yl]-2-(8,9-dihydrodibenzothiophen-4-yl)pyrimidine?
The InChIKey is UMGXWVUYSWPBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H27N3OS/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/h1,3-9,11-25H,2,10H2.
What are the key properties of 5-[6-(6-dibenzofuran-4-yl-3-pyridinyl)naphthalen-1-yl]-2-(8,9-dihydrodibenzothiophen-4-yl)pyrimidine?
5-[6-(6-dibenzofuran-4-yl-3-pyridinyl)naphthalen-1-yl]-2-(8,9-dihydrodibenzothiophen-4-yl)pyrimidine has a molecular weight of 633.78 g/mol, XLogP of 11.77, 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-(8,9-dihydrodibenzothiophen-4-yl)pyrimidine is sourced from PubChem (CID 137383712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).