2-(3-dibenzothiophen-4-ylphenyl)-8-(3-phenanthren-9-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine;2-(3-dibenzothiophen-4-ylphenyl)-8-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine

C100H58N4S4 — CID 157363541

IUPAC2-(3-dibenzothiophen-4-ylphenyl)-8-(3-phenanthren-9-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine;2-(3-dibenzothiophen-4-ylphenyl)-8-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine
SMILESc1cc(-c2ccc3c4ccccc4c4ccccc4c3c2)cc(-c2ccc3sc4ncc(-c5cccc(-c6cccc7c6sc6ccccc67)c5)nc4c3c2)c1.c1cc(-c2ccc3sc4ncc(-c5cccc(-c6cccc7c6sc6ccccc67)c5)nc4c3c2)cc(-c2cc3ccccc3c3ccccc23)c1
InChIInChI=1S/C52H30N2S2.C48H28N2S2/c1-2-16-40-38(14-1)39-15-3-4-17-41(39)45-28-33(22-24-42(40)45)31-10-7-11-32(26-31)34-23-25-49-46(29-34)50-52(56-49)53-30-47(54-50)36-13-8-12-35(27-36)37-19-9-20-44-43-18-5-6-21-48(43)55-51(37)44;1-2-15-35-33(10-1)27-41(38-17-4-3-16-37(35)38)32-13-7-11-29(24-32)30-22-23-45-42(26-30)46-48(52-45)49-28-43(50-46)34-14-8-12-31(25-34)36-19-9-20-40-39-18-5-6-21-44(39)51-47(36)40/h1-30H;1-28H
InChIKeyBIXJAICBXMMXKW-UHFFFAOYSA-N
MW1443.86 g/mol
LogP29.53
Rot. Bonds8

About 2-(3-dibenzothiophen-4-ylphenyl)-8-(3-phenanthren-9-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine;2-(3-dibenzothiophen-4-ylphenyl)-8-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine

2-(3-dibenzothiophen-4-ylphenyl)-8-(3-phenanthren-9-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine;2-(3-dibenzothiophen-4-ylphenyl)-8-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine (PubChem CID 157363541) has the molecular formula C100H58N4S4 and a molecular weight of 1443.86 g/mol. Its IUPAC name is 2-(3-dibenzothiophen-4-ylphenyl)-8-(3-phenanthren-9-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine;2-(3-dibenzothiophen-4-ylphenyl)-8-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine.

Molecular Properties

Compound Name2-(3-dibenzothiophen-4-ylphenyl)-8-(3-phenanthren-9-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine;2-(3-dibenzothiophen-4-ylphenyl)-8-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine
PubChem CID157363541
Molecular FormulaC100H58N4S4
Molecular Weight1443.86 g/mol
Exact Mass1442.35
IUPAC Name2-(3-dibenzothiophen-4-ylphenyl)-8-(3-phenanthren-9-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine;2-(3-dibenzothiophen-4-ylphenyl)-8-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine
SMILESc1cc(-c2ccc3c4ccccc4c4ccccc4c3c2)cc(-c2ccc3sc4ncc(-c5cccc(-c6cccc7c6sc6ccccc67)c5)nc4c3c2)c1.c1cc(-c2ccc3sc4ncc(-c5cccc(-c6cccc7c6sc6ccccc67)c5)nc4c3c2)cc(-c2cc3ccccc3c3ccccc23)c1
InChIInChI=1S/C52H30N2S2.C48H28N2S2/c1-2-16-40-38(14-1)39-15-3-4-17-41(39)45-28-33(22-24-42(40)45)31-10-7-11-32(26-31)34-23-25-49-46(29-34)50-52(56-49)53-30-47(54-50)36-13-8-12-35(27-36)37-19-9-20-44-43-18-5-6-21-48(43)55-51(37)44;1-2-15-35-33(10-1)27-41(38-17-4-3-16-37(35)38)32-13-7-11-29(24-32)30-22-23-45-42(26-30)46-48(52-45)49-28-43(50-46)34-14-8-12-31(25-34)36-19-9-20-40-39-18-5-6-21-44(39)51-47(36)40/h1-30H;1-28H
InChIKeyBIXJAICBXMMXKW-UHFFFAOYSA-N
XLogP29.53
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms108
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001443.86
LogP ≤ 529.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-(3-dibenzothiophen-4-ylphenyl)-8-(3-phenanthren-9-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine;2-(3-dibenzothiophen-4-ylphenyl)-8-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine with MolForge

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Related Compounds

6-dibenzothiophen-4-yl-2-(3-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine
CID 146600343
3-[3-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-6,11-diphenylphenanthro[9,10-b]pyrazine
CID 129063187
4-[3-(3-phenanthren-9-ylphenyl)phenyl]dibenzothiophene
CID 87423549
2-(3-carbazol-9-ylphenyl)-8-dibenzothiophen-4-yl-[1]benzothiolo[2,3-b]pyrazine
CID 146600253
4-(3-phenanthren-9-ylphenyl)dibenzothiophene;4-[4-[3-[3-(3-phenanthren-9-ylphenyl)phenyl]phenyl]phenyl]dibenzothiophene;4-[4-[3-[3-(4-phenanthren-9-ylphenyl)phenyl]phenyl]phenyl]dibenzothiophene
CID 157203788
4-[3-[3-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]dibenzothiophene
CID 177115886
2,8-bis(3-carbazol-9-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine;3-dibenzothiophen-4-yl-8-(3-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine
CID 158587885
2,8-bis(3-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[3,2-b]quinoxaline
CID 134273557
4-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-2-(3-phenanthren-9-ylphenyl)-6-phenylpyrimidine;4-(4-dibenzothiophen-1-ylphenyl)-2-phenyl-6-(4-triphenylen-2-ylphenyl)pyrimidine;4-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-6-(4-triphenylen-2-ylphenyl)pyrimidine
CID 158502454
2,8-bis[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[2,3-b]pyrazine
CID 146600430
2,8-bis(3-naphtho[1,2-b][1]benzofuran-10-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine
CID 146600420
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

Frequently Asked Questions

What is the IUPAC name of 2-(3-dibenzothiophen-4-ylphenyl)-8-(3-phenanthren-9-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine;2-(3-dibenzothiophen-4-ylphenyl)-8-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine?
The IUPAC name of 2-(3-dibenzothiophen-4-ylphenyl)-8-(3-phenanthren-9-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine;2-(3-dibenzothiophen-4-ylphenyl)-8-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine (CID 157363541) is 2-(3-dibenzothiophen-4-ylphenyl)-8-(3-phenanthren-9-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine;2-(3-dibenzothiophen-4-ylphenyl)-8-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine.
What is the SMILES notation for 2-(3-dibenzothiophen-4-ylphenyl)-8-(3-phenanthren-9-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine;2-(3-dibenzothiophen-4-ylphenyl)-8-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine?
The canonical SMILES for 2-(3-dibenzothiophen-4-ylphenyl)-8-(3-phenanthren-9-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine;2-(3-dibenzothiophen-4-ylphenyl)-8-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine is c1cc(-c2ccc3c4ccccc4c4ccccc4c3c2)cc(-c2ccc3sc4ncc(-c5cccc(-c6cccc7c6sc6ccccc67)c5)nc4c3c2)c1.c1cc(-c2ccc3sc4ncc(-c5cccc(-c6cccc7c6sc6ccccc67)c5)nc4c3c2)cc(-c2cc3ccccc3c3ccccc23)c1.
What is the InChIKey of 2-(3-dibenzothiophen-4-ylphenyl)-8-(3-phenanthren-9-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine;2-(3-dibenzothiophen-4-ylphenyl)-8-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine?
The InChIKey is BIXJAICBXMMXKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H30N2S2.C48H28N2S2/c1-2-16-40-38(14-1)39-15-3-4-17-41(39)45-28-33(22-24-42(40)45)31-10-7-11-32(26-31)34-23-25-49-46(29-34)50-52(56-49)53-30-47(54-50)36-13-8-12-35(27-36)37-19-9-20-44-43-18-5-6-21-48(43)55-51(37)44;1-2-15-35-33(10-1)27-41(38-17-4-3-16-37(35)38)32-13-7-11-29(24-32)30-22-23-45-42(26-30)46-48(52-45)49-28-43(50-46)34-14-8-12-31(25-34)36-19-9-20-40-39-18-5-6-21-44(39)51-47(36)40/h1-30H;1-28H.
What are the key properties of 2-(3-dibenzothiophen-4-ylphenyl)-8-(3-phenanthren-9-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine;2-(3-dibenzothiophen-4-ylphenyl)-8-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine?
2-(3-dibenzothiophen-4-ylphenyl)-8-(3-phenanthren-9-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine;2-(3-dibenzothiophen-4-ylphenyl)-8-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine has a molecular weight of 1443.86 g/mol, XLogP of 29.53, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-dibenzothiophen-4-ylphenyl)-8-(3-phenanthren-9-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine;2-(3-dibenzothiophen-4-ylphenyl)-8-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine is sourced from PubChem (CID 157363541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).