4-[6,8-dipyridin-4-yl-2-(4,6,8-tripyridin-4-yldibenzofuran-2-yl)dibenzothiophen-4-yl]pyridine

C54H32N6OS — CID 58501576

IUPAC4-[6,8-dipyridin-4-yl-2-(4,6,8-tripyridin-4-yldibenzofuran-2-yl)dibenzothiophen-4-yl]pyridine
SMILESc1cc(-c2cc(-c3ccncc3)c3oc4c(-c5ccncc5)cc(-c5cc(-c6ccncc6)c6sc7c(-c8ccncc8)cc(-c8ccncc8)cc7c6c5)cc4c3c2)ccn1
InChIInChI=1S/C54H32N6OS/c1-13-55-14-2-33(1)39-25-43(35-5-17-57-18-6-35)51-47(29-39)48-30-41(26-44(52(48)61-51)36-7-19-58-20-8-36)42-28-46(38-11-23-60-24-12-38)54-50(32-42)49-31-40(34-3-15-56-16-4-34)27-45(53(49)62-54)37-9-21-59-22-10-37/h1-32H
InChIKeyAORARDJIGGXAFW-UHFFFAOYSA-N
MW812.96 g/mol
LogP13.99
Rot. Bonds7

About 4-[6,8-dipyridin-4-yl-2-(4,6,8-tripyridin-4-yldibenzofuran-2-yl)dibenzothiophen-4-yl]pyridine

4-[6,8-dipyridin-4-yl-2-(4,6,8-tripyridin-4-yldibenzofuran-2-yl)dibenzothiophen-4-yl]pyridine (PubChem CID 58501576) has the molecular formula C54H32N6OS and a molecular weight of 812.96 g/mol. Its IUPAC name is 4-[6,8-dipyridin-4-yl-2-(4,6,8-tripyridin-4-yldibenzofuran-2-yl)dibenzothiophen-4-yl]pyridine.

Molecular Properties

Compound Name4-[6,8-dipyridin-4-yl-2-(4,6,8-tripyridin-4-yldibenzofuran-2-yl)dibenzothiophen-4-yl]pyridine
PubChem CID58501576
Molecular FormulaC54H32N6OS
Molecular Weight812.96 g/mol
Exact Mass812.24
IUPAC Name4-[6,8-dipyridin-4-yl-2-(4,6,8-tripyridin-4-yldibenzofuran-2-yl)dibenzothiophen-4-yl]pyridine
SMILESc1cc(-c2cc(-c3ccncc3)c3oc4c(-c5ccncc5)cc(-c5cc(-c6ccncc6)c6sc7c(-c8ccncc8)cc(-c8ccncc8)cc7c6c5)cc4c3c2)ccn1
InChIInChI=1S/C54H32N6OS/c1-13-55-14-2-33(1)39-25-43(35-5-17-57-18-6-35)51-47(29-39)48-30-41(26-44(52(48)61-51)36-7-19-58-20-8-36)42-28-46(38-11-23-60-24-12-38)54-50(32-42)49-31-40(34-3-15-56-16-4-34)27-45(53(49)62-54)37-9-21-59-22-10-37/h1-32H
InChIKeyAORARDJIGGXAFW-UHFFFAOYSA-N
XLogP13.99
TPSA90.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.96
LogP ≤ 513.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[6,8-dipyridin-4-yl-2-(4,6,8-tripyridin-4-yldibenzofuran-2-yl)dibenzothiophen-4-yl]pyridine?
The IUPAC name of 4-[6,8-dipyridin-4-yl-2-(4,6,8-tripyridin-4-yldibenzofuran-2-yl)dibenzothiophen-4-yl]pyridine (CID 58501576) is 4-[6,8-dipyridin-4-yl-2-(4,6,8-tripyridin-4-yldibenzofuran-2-yl)dibenzothiophen-4-yl]pyridine.
What is the SMILES notation for 4-[6,8-dipyridin-4-yl-2-(4,6,8-tripyridin-4-yldibenzofuran-2-yl)dibenzothiophen-4-yl]pyridine?
The canonical SMILES for 4-[6,8-dipyridin-4-yl-2-(4,6,8-tripyridin-4-yldibenzofuran-2-yl)dibenzothiophen-4-yl]pyridine is c1cc(-c2cc(-c3ccncc3)c3oc4c(-c5ccncc5)cc(-c5cc(-c6ccncc6)c6sc7c(-c8ccncc8)cc(-c8ccncc8)cc7c6c5)cc4c3c2)ccn1.
What is the InChIKey of 4-[6,8-dipyridin-4-yl-2-(4,6,8-tripyridin-4-yldibenzofuran-2-yl)dibenzothiophen-4-yl]pyridine?
The InChIKey is AORARDJIGGXAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H32N6OS/c1-13-55-14-2-33(1)39-25-43(35-5-17-57-18-6-35)51-47(29-39)48-30-41(26-44(52(48)61-51)36-7-19-58-20-8-36)42-28-46(38-11-23-60-24-12-38)54-50(32-42)49-31-40(34-3-15-56-16-4-34)27-45(53(49)62-54)37-9-21-59-22-10-37/h1-32H.
What are the key properties of 4-[6,8-dipyridin-4-yl-2-(4,6,8-tripyridin-4-yldibenzofuran-2-yl)dibenzothiophen-4-yl]pyridine?
4-[6,8-dipyridin-4-yl-2-(4,6,8-tripyridin-4-yldibenzofuran-2-yl)dibenzothiophen-4-yl]pyridine has a molecular weight of 812.96 g/mol, XLogP of 13.99, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6,8-dipyridin-4-yl-2-(4,6,8-tripyridin-4-yldibenzofuran-2-yl)dibenzothiophen-4-yl]pyridine is sourced from PubChem (CID 58501576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).