2,8-bis[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[2,3-b]pyrazine

C58H34N2OS2 — CID 146600430

IUPAC2,8-bis[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[2,3-b]pyrazine
SMILESc1cc(-c2cccc(-c3cccc4c3sc3ccccc34)c2)cc(-c2ccc3oc4ncc(-c5cccc(-c6cccc(-c7cccc8c7sc7ccccc78)c6)c5)nc4c3c2)c1
InChIInChI=1S/C58H34N2OS2/c1-3-25-53-46(19-1)48-23-9-21-44(56(48)62-53)41-16-6-13-37(30-41)35-11-5-12-36(29-35)40-27-28-52-50(33-40)55-58(61-52)59-34-51(60-55)43-18-8-15-39(32-43)38-14-7-17-42(31-38)45-22-10-24-49-47-20-2-4-26-54(47)63-57(45)49/h1-34H
InChIKeyPDZHPFPFLOSHCP-UHFFFAOYSA-N
MW839.06 g/mol
LogP17.11
Rot. Bonds6

About 2,8-bis[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[2,3-b]pyrazine

2,8-bis[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[2,3-b]pyrazine (PubChem CID 146600430) has the molecular formula C58H34N2OS2 and a molecular weight of 839.06 g/mol. Its IUPAC name is 2,8-bis[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[2,3-b]pyrazine.

Molecular Properties

Compound Name2,8-bis[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[2,3-b]pyrazine
PubChem CID146600430
Molecular FormulaC58H34N2OS2
Molecular Weight839.06 g/mol
Exact Mass838.21
IUPAC Name2,8-bis[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[2,3-b]pyrazine
SMILESc1cc(-c2cccc(-c3cccc4c3sc3ccccc34)c2)cc(-c2ccc3oc4ncc(-c5cccc(-c6cccc(-c7cccc8c7sc7ccccc78)c6)c5)nc4c3c2)c1
InChIInChI=1S/C58H34N2OS2/c1-3-25-53-46(19-1)48-23-9-21-44(56(48)62-53)41-16-6-13-37(30-41)35-11-5-12-36(29-35)40-27-28-52-50(33-40)55-58(61-52)59-34-51(60-55)43-18-8-15-39(32-43)38-14-7-17-42(31-38)45-22-10-24-49-47-20-2-4-26-54(47)63-57(45)49/h1-34H
InChIKeyPDZHPFPFLOSHCP-UHFFFAOYSA-N
XLogP17.11
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.06
LogP ≤ 517.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

8-dibenzothiophen-4-yl-2-(3-dibenzothiophen-4-ylphenyl)-[1]benzofuro[2,3-b]pyrazine
CID 146600326
8-(3-dibenzothiophen-4-ylphenyl)-2-naphthalen-1-yl-[1]benzofuro[2,3-b]pyrazine;8-(3-dibenzothiophen-4-ylphenyl)-2-naphthalen-2-yl-[1]benzofuro[2,3-b]pyrazine;8-(3-dibenzothiophen-4-ylphenyl)-2-phenanthren-9-yl-[1]benzofuro[2,3-b]pyrazine
CID 157245814
9-dibenzothiophen-4-yl-2-(3-dibenzothiophen-4-ylphenyl)-[1]benzofuro[2,3-b]pyrazine
CID 146600250
13-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-6-phenyl-17-oxa-12,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene
CID 155396498
2,9-bis[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[2,3-b]quinoxaline
CID 134273503
17-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]-21-oxa-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene
CID 137456893
6-dibenzothiophen-4-yl-2-(3-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine
CID 146600343
15-[3-(3-naphtho[2,1-b][1]benzothiol-6-ylphenyl)phenyl]-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene
CID 137456760
3-[3-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-6,11-diphenylphenanthro[9,10-b]pyrazine
CID 129063187
9-dibenzothiophen-2-yl-2-dibenzothiophen-4-yl-[1]benzofuro[2,3-b]quinoxaline
CID 134273478
2-[3-(6-phenyldibenzothiophen-2-yl)phenyl]-[1]benzofuro[3,2-b]quinoxaline
CID 134273443
9-dibenzofuran-2-yl-2-dibenzothiophen-4-yl-[1]benzofuro[2,3-b]quinoxaline
CID 134273482

Frequently Asked Questions

What is the IUPAC name of 2,8-bis[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[2,3-b]pyrazine?
The IUPAC name of 2,8-bis[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[2,3-b]pyrazine (CID 146600430) is 2,8-bis[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[2,3-b]pyrazine.
What is the SMILES notation for 2,8-bis[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[2,3-b]pyrazine?
The canonical SMILES for 2,8-bis[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[2,3-b]pyrazine is c1cc(-c2cccc(-c3cccc4c3sc3ccccc34)c2)cc(-c2ccc3oc4ncc(-c5cccc(-c6cccc(-c7cccc8c7sc7ccccc78)c6)c5)nc4c3c2)c1.
What is the InChIKey of 2,8-bis[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[2,3-b]pyrazine?
The InChIKey is PDZHPFPFLOSHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H34N2OS2/c1-3-25-53-46(19-1)48-23-9-21-44(56(48)62-53)41-16-6-13-37(30-41)35-11-5-12-36(29-35)40-27-28-52-50(33-40)55-58(61-52)59-34-51(60-55)43-18-8-15-39(32-43)38-14-7-17-42(31-38)45-22-10-24-49-47-20-2-4-26-54(47)63-57(45)49/h1-34H.
What are the key properties of 2,8-bis[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[2,3-b]pyrazine?
2,8-bis[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[2,3-b]pyrazine has a molecular weight of 839.06 g/mol, XLogP of 17.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-bis[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[2,3-b]pyrazine is sourced from PubChem (CID 146600430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).