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

C43H25N3OS — CID 118477913

IUPAC2-dibenzofuran-4-yl-5-[6-(6-dibenzothiophen-4-yl-3-pyridinyl)naphthalen-2-yl]pyrimidine
SMILESc1ccc2c(c1)oc1c(-c3ncc(-c4ccc5cc(-c6ccc(-c7cccc8c7sc7ccccc78)nc6)ccc5c4)cn3)cccc12
InChIInChI=1S/C43H25N3OS/c1-3-13-39-32(7-1)34-9-5-12-37(41(34)47-39)43-45-24-31(25-46-43)29-18-16-26-21-28(17-15-27(26)22-29)30-19-20-38(44-23-30)36-11-6-10-35-33-8-2-4-14-40(33)48-42(35)36/h1-25H
InChIKeyCLYBHNOUENZREH-UHFFFAOYSA-N
MW631.76 g/mol
LogP11.96
Rot. Bonds4

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

2-dibenzofuran-4-yl-5-[6-(6-dibenzothiophen-4-yl-3-pyridinyl)naphthalen-2-yl]pyrimidine (PubChem CID 118477913) has the molecular formula C43H25N3OS and a molecular weight of 631.76 g/mol. Its IUPAC name is 2-dibenzofuran-4-yl-5-[6-(6-dibenzothiophen-4-yl-3-pyridinyl)naphthalen-2-yl]pyrimidine.

Molecular Properties

Compound Name2-dibenzofuran-4-yl-5-[6-(6-dibenzothiophen-4-yl-3-pyridinyl)naphthalen-2-yl]pyrimidine
PubChem CID118477913
Molecular FormulaC43H25N3OS
Molecular Weight631.76 g/mol
Exact Mass631.17
IUPAC Name2-dibenzofuran-4-yl-5-[6-(6-dibenzothiophen-4-yl-3-pyridinyl)naphthalen-2-yl]pyrimidine
SMILESc1ccc2c(c1)oc1c(-c3ncc(-c4ccc5cc(-c6ccc(-c7cccc8c7sc7ccccc78)nc6)ccc5c4)cn3)cccc12
InChIInChI=1S/C43H25N3OS/c1-3-13-39-32(7-1)34-9-5-12-37(41(34)47-39)43-45-24-31(25-46-43)29-18-16-26-21-28(17-15-27(26)22-29)30-19-20-38(44-23-30)36-11-6-10-35-33-8-2-4-14-40(33)48-42(35)36/h1-25H
InChIKeyCLYBHNOUENZREH-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 2-dibenzofuran-4-yl-5-[6-(6-dibenzothiophen-4-yl-3-pyridinyl)naphthalen-2-yl]pyrimidine?
The IUPAC name of 2-dibenzofuran-4-yl-5-[6-(6-dibenzothiophen-4-yl-3-pyridinyl)naphthalen-2-yl]pyrimidine (CID 118477913) is 2-dibenzofuran-4-yl-5-[6-(6-dibenzothiophen-4-yl-3-pyridinyl)naphthalen-2-yl]pyrimidine.
What is the SMILES notation for 2-dibenzofuran-4-yl-5-[6-(6-dibenzothiophen-4-yl-3-pyridinyl)naphthalen-2-yl]pyrimidine?
The canonical SMILES for 2-dibenzofuran-4-yl-5-[6-(6-dibenzothiophen-4-yl-3-pyridinyl)naphthalen-2-yl]pyrimidine is c1ccc2c(c1)oc1c(-c3ncc(-c4ccc5cc(-c6ccc(-c7cccc8c7sc7ccccc78)nc6)ccc5c4)cn3)cccc12.
What is the InChIKey of 2-dibenzofuran-4-yl-5-[6-(6-dibenzothiophen-4-yl-3-pyridinyl)naphthalen-2-yl]pyrimidine?
The InChIKey is CLYBHNOUENZREH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H25N3OS/c1-3-13-39-32(7-1)34-9-5-12-37(41(34)47-39)43-45-24-31(25-46-43)29-18-16-26-21-28(17-15-27(26)22-29)30-19-20-38(44-23-30)36-11-6-10-35-33-8-2-4-14-40(33)48-42(35)36/h1-25H.
What are the key properties of 2-dibenzofuran-4-yl-5-[6-(6-dibenzothiophen-4-yl-3-pyridinyl)naphthalen-2-yl]pyrimidine?
2-dibenzofuran-4-yl-5-[6-(6-dibenzothiophen-4-yl-3-pyridinyl)naphthalen-2-yl]pyrimidine 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 2-dibenzofuran-4-yl-5-[6-(6-dibenzothiophen-4-yl-3-pyridinyl)naphthalen-2-yl]pyrimidine is sourced from PubChem (CID 118477913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).