3-[4-(2-dibenzothiophen-4-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine

C40H24N2S — CID 58410284

IUPAC3-[4-(2-dibenzothiophen-4-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine
SMILESc1ccc(-c2cccc3c2sc2ccccc23)c(-c2ccc(-c3cnc4c5ccccc5c5ccccc5c4n3)cc2)c1
InChIInChI=1S/C40H24N2S/c1-2-11-28(34-17-9-18-35-31-14-7-8-19-37(31)43-40(34)35)27(10-1)25-20-22-26(23-21-25)36-24-41-38-32-15-5-3-12-29(32)30-13-4-6-16-33(30)39(38)42-36/h1-24H
InChIKeyPWUNYBZIZMZEFV-UHFFFAOYSA-N
MW564.71 g/mol
LogP11.31
Rot. Bonds3

About 3-[4-(2-dibenzothiophen-4-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine

3-[4-(2-dibenzothiophen-4-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine (PubChem CID 58410284) has the molecular formula C40H24N2S and a molecular weight of 564.71 g/mol. Its IUPAC name is 3-[4-(2-dibenzothiophen-4-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine.

Molecular Properties

Compound Name3-[4-(2-dibenzothiophen-4-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine
PubChem CID58410284
Molecular FormulaC40H24N2S
Molecular Weight564.71 g/mol
Exact Mass564.17
IUPAC Name3-[4-(2-dibenzothiophen-4-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine
SMILESc1ccc(-c2cccc3c2sc2ccccc23)c(-c2ccc(-c3cnc4c5ccccc5c5ccccc5c4n3)cc2)c1
InChIInChI=1S/C40H24N2S/c1-2-11-28(34-17-9-18-35-31-14-7-8-19-37(31)43-40(34)35)27(10-1)25-20-22-26(23-21-25)36-24-41-38-32-15-5-3-12-29(32)30-13-4-6-16-33(30)39(38)42-36/h1-24H
InChIKeyPWUNYBZIZMZEFV-UHFFFAOYSA-N
XLogP11.31
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.71
LogP ≤ 511.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-6,11-diphenylphenanthro[9,10-b]pyrazine
CID 129063187
3-[4-[2-(2,8-diphenyldibenzothiophen-4-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 89425351
3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine;prop-1-ene
CID 144724779
3-(7-dibenzothiophen-4-yl-9,9-diphenylfluoren-2-yl)phenanthro[9,10-b]pyrazine
CID 58410378
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-[3,5-bis(6-phenyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyrazine
CID 89475659
10-[2-(2-dibenzothiophen-4-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine
CID 88858379
3-(5-dibenzothiophen-4-ylnaphthalen-1-yl)phenanthro[9,10-b]pyrazine;3-(7-dibenzothiophen-4-ylnaphthalen-2-yl)phenanthro[9,10-b]pyrazine;3-(3-dibenzothiophen-4-ylphenyl)-6,11-diphenylphenanthro[9,10-b]pyrazine
CID 160715656
3-[4-[4-[2,8-bis(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 89425350
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-(5-dibenzothiophen-2-ylnaphthalen-1-yl)phenanthro[9,10-b]pyrazine
CID 58410390
6-dibenzothiophen-4-yl-2-(3-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine
CID 146600343

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-dibenzothiophen-4-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine?
The IUPAC name of 3-[4-(2-dibenzothiophen-4-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine (CID 58410284) is 3-[4-(2-dibenzothiophen-4-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine.
What is the SMILES notation for 3-[4-(2-dibenzothiophen-4-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine?
The canonical SMILES for 3-[4-(2-dibenzothiophen-4-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine is c1ccc(-c2cccc3c2sc2ccccc23)c(-c2ccc(-c3cnc4c5ccccc5c5ccccc5c4n3)cc2)c1.
What is the InChIKey of 3-[4-(2-dibenzothiophen-4-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine?
The InChIKey is PWUNYBZIZMZEFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N2S/c1-2-11-28(34-17-9-18-35-31-14-7-8-19-37(31)43-40(34)35)27(10-1)25-20-22-26(23-21-25)36-24-41-38-32-15-5-3-12-29(32)30-13-4-6-16-33(30)39(38)42-36/h1-24H.
What are the key properties of 3-[4-(2-dibenzothiophen-4-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine?
3-[4-(2-dibenzothiophen-4-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine has a molecular weight of 564.71 g/mol, XLogP of 11.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-dibenzothiophen-4-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 58410284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).