2-[8-[8-(8-pyrazin-2-yldibenzothiophen-2-yl)dibenzofuran-2-yl]dibenzothiophen-2-yl]pyrazine

C44H24N4OS2 — CID 58501540

IUPAC2-[8-[8-(8-pyrazin-2-yldibenzothiophen-2-yl)dibenzofuran-2-yl]dibenzothiophen-2-yl]pyrazine
SMILESc1cnc(-c2ccc3sc4ccc(-c5ccc6oc7ccc(-c8ccc9sc%10ccc(-c%11cnccn%11)cc%10c9c8)cc7c6c5)cc4c3c2)cn1
InChIInChI=1S/C44H24N4OS2/c1-7-39-31(17-25(1)27-3-9-41-33(19-27)35-21-29(5-11-43(35)50-41)37-23-45-13-15-47-37)32-18-26(2-8-40(32)49-39)28-4-10-42-34(20-28)36-22-30(6-12-44(36)51-42)38-24-46-14-16-48-38/h1-24H
InChIKeyZAMGXXBZVFODAE-UHFFFAOYSA-N
MW688.84 g/mol
LogP12.57
Rot. Bonds4

About 2-[8-[8-(8-pyrazin-2-yldibenzothiophen-2-yl)dibenzofuran-2-yl]dibenzothiophen-2-yl]pyrazine

2-[8-[8-(8-pyrazin-2-yldibenzothiophen-2-yl)dibenzofuran-2-yl]dibenzothiophen-2-yl]pyrazine (PubChem CID 58501540) has the molecular formula C44H24N4OS2 and a molecular weight of 688.84 g/mol. Its IUPAC name is 2-[8-[8-(8-pyrazin-2-yldibenzothiophen-2-yl)dibenzofuran-2-yl]dibenzothiophen-2-yl]pyrazine.

Molecular Properties

Compound Name2-[8-[8-(8-pyrazin-2-yldibenzothiophen-2-yl)dibenzofuran-2-yl]dibenzothiophen-2-yl]pyrazine
PubChem CID58501540
Molecular FormulaC44H24N4OS2
Molecular Weight688.84 g/mol
Exact Mass688.14
IUPAC Name2-[8-[8-(8-pyrazin-2-yldibenzothiophen-2-yl)dibenzofuran-2-yl]dibenzothiophen-2-yl]pyrazine
SMILESc1cnc(-c2ccc3sc4ccc(-c5ccc6oc7ccc(-c8ccc9sc%10ccc(-c%11cnccn%11)cc%10c9c8)cc7c6c5)cc4c3c2)cn1
InChIInChI=1S/C44H24N4OS2/c1-7-39-31(17-25(1)27-3-9-41-33(19-27)35-21-29(5-11-43(35)50-41)37-23-45-13-15-47-37)32-18-26(2-8-40(32)49-39)28-4-10-42-34(20-28)36-22-30(6-12-44(36)51-42)38-24-46-14-16-48-38/h1-24H
InChIKeyZAMGXXBZVFODAE-UHFFFAOYSA-N
XLogP12.57
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.84
LogP ≤ 512.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[8-[8-(8-pyrazin-2-yldibenzothiophen-2-yl)dibenzofuran-2-yl]dibenzothiophen-2-yl]pyrazine?
The IUPAC name of 2-[8-[8-(8-pyrazin-2-yldibenzothiophen-2-yl)dibenzofuran-2-yl]dibenzothiophen-2-yl]pyrazine (CID 58501540) is 2-[8-[8-(8-pyrazin-2-yldibenzothiophen-2-yl)dibenzofuran-2-yl]dibenzothiophen-2-yl]pyrazine.
What is the SMILES notation for 2-[8-[8-(8-pyrazin-2-yldibenzothiophen-2-yl)dibenzofuran-2-yl]dibenzothiophen-2-yl]pyrazine?
The canonical SMILES for 2-[8-[8-(8-pyrazin-2-yldibenzothiophen-2-yl)dibenzofuran-2-yl]dibenzothiophen-2-yl]pyrazine is c1cnc(-c2ccc3sc4ccc(-c5ccc6oc7ccc(-c8ccc9sc%10ccc(-c%11cnccn%11)cc%10c9c8)cc7c6c5)cc4c3c2)cn1.
What is the InChIKey of 2-[8-[8-(8-pyrazin-2-yldibenzothiophen-2-yl)dibenzofuran-2-yl]dibenzothiophen-2-yl]pyrazine?
The InChIKey is ZAMGXXBZVFODAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H24N4OS2/c1-7-39-31(17-25(1)27-3-9-41-33(19-27)35-21-29(5-11-43(35)50-41)37-23-45-13-15-47-37)32-18-26(2-8-40(32)49-39)28-4-10-42-34(20-28)36-22-30(6-12-44(36)51-42)38-24-46-14-16-48-38/h1-24H.
What are the key properties of 2-[8-[8-(8-pyrazin-2-yldibenzothiophen-2-yl)dibenzofuran-2-yl]dibenzothiophen-2-yl]pyrazine?
2-[8-[8-(8-pyrazin-2-yldibenzothiophen-2-yl)dibenzofuran-2-yl]dibenzothiophen-2-yl]pyrazine has a molecular weight of 688.84 g/mol, XLogP of 12.57, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[8-(8-pyrazin-2-yldibenzothiophen-2-yl)dibenzofuran-2-yl]dibenzothiophen-2-yl]pyrazine is sourced from PubChem (CID 58501540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).