3-[3,5-bis(6-phenyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyrazine

C58H34N2S2 — CID 89475659

IUPAC3-[3,5-bis(6-phenyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyrazine
SMILESc1ccc(-c2cccc3c2sc2c(-c4cc(-c5cnc6c7ccccc7c7ccccc7c6n5)cc(-c5cccc6c5sc5c(-c7ccccc7)cccc56)c4)cccc23)cc1
InChIInChI=1S/C58H34N2S2/c1-3-15-35(16-4-1)40-23-11-27-48-50-29-13-25-42(57(50)61-55(40)48)37-31-38(43-26-14-30-51-49-28-12-24-41(56(49)62-58(43)51)36-17-5-2-6-18-36)33-39(32-37)52-34-59-53-46-21-9-7-19-44(46)45-20-8-10-22-47(45)54(53)60-52/h1-34H
InChIKeyQGRINHNIFGCWRI-UHFFFAOYSA-N
MW823.06 g/mol
LogP17.01
Rot. Bonds5

About 3-[3,5-bis(6-phenyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyrazine

3-[3,5-bis(6-phenyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyrazine (PubChem CID 89475659) has the molecular formula C58H34N2S2 and a molecular weight of 823.06 g/mol. Its IUPAC name is 3-[3,5-bis(6-phenyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyrazine.

Molecular Properties

Compound Name3-[3,5-bis(6-phenyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyrazine
PubChem CID89475659
Molecular FormulaC58H34N2S2
Molecular Weight823.06 g/mol
Exact Mass822.22
IUPAC Name3-[3,5-bis(6-phenyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyrazine
SMILESc1ccc(-c2cccc3c2sc2c(-c4cc(-c5cnc6c7ccccc7c7ccccc7c6n5)cc(-c5cccc6c5sc5c(-c7ccccc7)cccc56)c4)cccc23)cc1
InChIInChI=1S/C58H34N2S2/c1-3-15-35(16-4-1)40-23-11-27-48-50-29-13-25-42(57(50)61-55(40)48)37-31-38(43-26-14-30-51-49-28-12-24-41(56(49)62-58(43)51)36-17-5-2-6-18-36)33-39(32-37)52-34-59-53-46-21-9-7-19-44(46)45-20-8-10-22-47(45)54(53)60-52/h1-34H
InChIKeyQGRINHNIFGCWRI-UHFFFAOYSA-N
XLogP17.01
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.06
LogP ≤ 517.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[3-[3-(6-naphthalen-1-yldibenzothiophen-4-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063173
3-[3-[4-[3-(6-naphthalen-1-yldibenzothiophen-4-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine;3-[3-[3-[3-(6-phenyldibenzothiophen-4-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine;3-[3-[3-[4-(6-phenyldibenzothiophen-4-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine;3-[3-[4-[3-(6-phenyldibenzothiophen-4-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine;3-[3-[4-[4-(6-phenyldibenzothiophen-4-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine;3-[4-[3-[4-(6-phenyldibenzothiophen-4-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 158191248
3-[3-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-6,11-diphenylphenanthro[9,10-b]pyrazine
CID 129063187
3-[3-[2,8-bis(3,5-diphenylphenyl)-6-phenyldibenzothiophen-4-yl]phenyl]phenanthro[9,10-b]pyrazine;3-[2-[2,6,8-tris(3-phenylphenyl)dibenzothiophen-4-yl]phenyl]phenanthro[9,10-b]pyrazine;3-[3-[2,6,8-tris(3-phenylphenyl)dibenzothiophen-4-yl]phenyl]phenanthro[9,10-b]pyrazine;3-[4-[2,6,8-tris(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]phenanthro[9,10-b]pyrazine
CID 157149912
3-[2-(4,6-diphenyldibenzothiophen-2-yl)phenyl]phenanthro[9,10-b]pyrazine;3-[2-(8-phenyldibenzothiophen-2-yl)phenyl]phenanthro[9,10-b]pyrazine;3-[2-(4,6,8-triphenyldibenzothiophen-2-yl)phenyl]phenanthro[9,10-b]pyrazine
CID 157087580
3-[2-[2,6,8-tris(3-phenylphenyl)dibenzothiophen-4-yl]phenyl]phenanthro[9,10-b]pyrazine
CID 89425289
3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine;prop-1-ene
CID 144724779
2-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]phenanthro[9,10-b]pyridine
CID 89369500
3-[4-[4-[6-(9,9-dimethylfluoren-2-yl)dibenzothiophen-4-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 118476850
3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine;3-[3-[9,9-dimethyl-7-(3-phenanthro[9,10-b]pyrazin-3-ylphenyl)fluoren-2-yl]phenyl]phenanthro[9,10-b]pyrazine;3-[3-[3-(3-phenanthro[9,10-b]pyrazin-3-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 158509894
3-[4-(2-dibenzothiophen-4-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine
CID 58410284
3-[3-[3-[2,8-bis(3-phenylphenyl)dibenzothiophen-4-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 89425352

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(6-phenyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyrazine?
The IUPAC name of 3-[3,5-bis(6-phenyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyrazine (CID 89475659) is 3-[3,5-bis(6-phenyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyrazine.
What is the SMILES notation for 3-[3,5-bis(6-phenyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyrazine?
The canonical SMILES for 3-[3,5-bis(6-phenyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyrazine is c1ccc(-c2cccc3c2sc2c(-c4cc(-c5cnc6c7ccccc7c7ccccc7c6n5)cc(-c5cccc6c5sc5c(-c7ccccc7)cccc56)c4)cccc23)cc1.
What is the InChIKey of 3-[3,5-bis(6-phenyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyrazine?
The InChIKey is QGRINHNIFGCWRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H34N2S2/c1-3-15-35(16-4-1)40-23-11-27-48-50-29-13-25-42(57(50)61-55(40)48)37-31-38(43-26-14-30-51-49-28-12-24-41(56(49)62-58(43)51)36-17-5-2-6-18-36)33-39(32-37)52-34-59-53-46-21-9-7-19-44(46)45-20-8-10-22-47(45)54(53)60-52/h1-34H.
What are the key properties of 3-[3,5-bis(6-phenyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyrazine?
3-[3,5-bis(6-phenyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyrazine has a molecular weight of 823.06 g/mol, XLogP of 17.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis(6-phenyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 89475659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).