2-dibenzofuran-4-yl-5-[6-[2-(1,2-dihydrodibenzothiophen-4-yl)pyrimidin-5-yl]naphthalen-2-yl]pyrimidine

C42H26N4OS — CID 137383852

IUPAC2-dibenzofuran-4-yl-5-[6-[2-(1,2-dihydrodibenzothiophen-4-yl)pyrimidin-5-yl]naphthalen-2-yl]pyrimidine
SMILESC1=C(c2ncc(-c3ccc4cc(-c5cnc(-c6cccc7c6oc6ccccc67)nc5)ccc4c3)cn2)c2sc3ccccc3c2CC1
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)27-17-15-26-20-28(18-16-25(26)19-27)30-23-45-42(46-24-30)36-12-6-10-34-32-8-2-4-14-38(32)48-40(34)36/h1-5,7-9,11-24H,6,10H2
InChIKeyLMBQDPKGSXGMIN-UHFFFAOYSA-N
MW634.76 g/mol
LogP10.91
Rot. Bonds4

About 2-dibenzofuran-4-yl-5-[6-[2-(1,2-dihydrodibenzothiophen-4-yl)pyrimidin-5-yl]naphthalen-2-yl]pyrimidine

2-dibenzofuran-4-yl-5-[6-[2-(1,2-dihydrodibenzothiophen-4-yl)pyrimidin-5-yl]naphthalen-2-yl]pyrimidine (PubChem CID 137383852) has the molecular formula C42H26N4OS and a molecular weight of 634.76 g/mol. Its IUPAC name is 2-dibenzofuran-4-yl-5-[6-[2-(1,2-dihydrodibenzothiophen-4-yl)pyrimidin-5-yl]naphthalen-2-yl]pyrimidine.

Molecular Properties

Compound Name2-dibenzofuran-4-yl-5-[6-[2-(1,2-dihydrodibenzothiophen-4-yl)pyrimidin-5-yl]naphthalen-2-yl]pyrimidine
PubChem CID137383852
Molecular FormulaC42H26N4OS
Molecular Weight634.76 g/mol
Exact Mass634.18
IUPAC Name2-dibenzofuran-4-yl-5-[6-[2-(1,2-dihydrodibenzothiophen-4-yl)pyrimidin-5-yl]naphthalen-2-yl]pyrimidine
SMILESC1=C(c2ncc(-c3ccc4cc(-c5cnc(-c6cccc7c6oc6ccccc67)nc5)ccc4c3)cn2)c2sc3ccccc3c2CC1
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)27-17-15-26-20-28(18-16-25(26)19-27)30-23-45-42(46-24-30)36-12-6-10-34-32-8-2-4-14-38(32)48-40(34)36/h1-5,7-9,11-24H,6,10H2
InChIKeyLMBQDPKGSXGMIN-UHFFFAOYSA-N
XLogP10.91
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.76
LogP ≤ 510.91
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-[6-[2-(1,2-dihydrodibenzothiophen-4-yl)pyrimidin-5-yl]naphthalen-2-yl]pyrimidine?
The IUPAC name of 2-dibenzofuran-4-yl-5-[6-[2-(1,2-dihydrodibenzothiophen-4-yl)pyrimidin-5-yl]naphthalen-2-yl]pyrimidine (CID 137383852) is 2-dibenzofuran-4-yl-5-[6-[2-(1,2-dihydrodibenzothiophen-4-yl)pyrimidin-5-yl]naphthalen-2-yl]pyrimidine.
What is the SMILES notation for 2-dibenzofuran-4-yl-5-[6-[2-(1,2-dihydrodibenzothiophen-4-yl)pyrimidin-5-yl]naphthalen-2-yl]pyrimidine?
The canonical SMILES for 2-dibenzofuran-4-yl-5-[6-[2-(1,2-dihydrodibenzothiophen-4-yl)pyrimidin-5-yl]naphthalen-2-yl]pyrimidine is C1=C(c2ncc(-c3ccc4cc(-c5cnc(-c6cccc7c6oc6ccccc67)nc5)ccc4c3)cn2)c2sc3ccccc3c2CC1.
What is the InChIKey of 2-dibenzofuran-4-yl-5-[6-[2-(1,2-dihydrodibenzothiophen-4-yl)pyrimidin-5-yl]naphthalen-2-yl]pyrimidine?
The InChIKey is LMBQDPKGSXGMIN-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)27-17-15-26-20-28(18-16-25(26)19-27)30-23-45-42(46-24-30)36-12-6-10-34-32-8-2-4-14-38(32)48-40(34)36/h1-5,7-9,11-24H,6,10H2.
What are the key properties of 2-dibenzofuran-4-yl-5-[6-[2-(1,2-dihydrodibenzothiophen-4-yl)pyrimidin-5-yl]naphthalen-2-yl]pyrimidine?
2-dibenzofuran-4-yl-5-[6-[2-(1,2-dihydrodibenzothiophen-4-yl)pyrimidin-5-yl]naphthalen-2-yl]pyrimidine has a molecular weight of 634.76 g/mol, XLogP of 10.91, 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-[6-[2-(1,2-dihydrodibenzothiophen-4-yl)pyrimidin-5-yl]naphthalen-2-yl]pyrimidine is sourced from PubChem (CID 137383852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).