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

C46H28N2S — CID 129063275

IUPAC10-[4-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
SMILESc1cc(-c2ccc(-c3ccc4c(c3)c3ccccc3c3nccnc43)cc2)cc(-c2ccc(-c3cccc4c3sc3ccccc34)cc2)c1
InChIInChI=1S/C46H28N2S/c1-2-11-39-37(9-1)42-28-35(23-24-40(42)45-44(39)47-25-26-48-45)31-17-15-29(16-18-31)33-7-5-8-34(27-33)30-19-21-32(22-20-30)36-12-6-13-41-38-10-3-4-14-43(38)49-46(36)41/h1-28H
InChIKeySTWZHEBOSBCBMW-UHFFFAOYSA-N
MW640.81 g/mol
LogP12.97
Rot. Bonds4

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

10-[4-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine (PubChem CID 129063275) has the molecular formula C46H28N2S and a molecular weight of 640.81 g/mol. Its IUPAC name is 10-[4-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine.

Molecular Properties

Compound Name10-[4-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
PubChem CID129063275
Molecular FormulaC46H28N2S
Molecular Weight640.81 g/mol
Exact Mass640.20
IUPAC Name10-[4-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
SMILESc1cc(-c2ccc(-c3ccc4c(c3)c3ccccc3c3nccnc43)cc2)cc(-c2ccc(-c3cccc4c3sc3ccccc34)cc2)c1
InChIInChI=1S/C46H28N2S/c1-2-11-39-37(9-1)42-28-35(23-24-40(42)45-44(39)47-25-26-48-45)31-17-15-29(16-18-31)33-7-5-8-34(27-33)30-19-21-32(22-20-30)36-12-6-13-41-38-10-3-4-14-43(38)49-46(36)41/h1-28H
InChIKeySTWZHEBOSBCBMW-UHFFFAOYSA-N
XLogP12.97
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.81
LogP ≤ 512.97
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

10-[4-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063369
6-[6-[6-(4-dibenzothiophen-4-ylphenyl)naphthalen-2-yl]naphthalen-2-yl]phenanthro[9,10-b]pyrazine
CID 129063325
10-[3-[7-(4-dibenzothiophen-4-ylphenyl)-9,9-dimethylfluoren-2-yl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063366
6-[3-[3-(5-dibenzothiophen-4-ylnaphthalen-1-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063415
10-[2-(2-dibenzothiophen-4-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine
CID 88858379
10-[4-[7-(3-dibenzothiophen-4-ylphenyl)-9,9-dimethylfluoren-2-yl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063255
10-[4-[3-(7-dibenzothiophen-4-yl-9,9-dimethylfluoren-2-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063281
10-[4-[7-(4-dibenzothiophen-4-ylphenyl)-9,9-dimethylfluoren-2-yl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063291
4-[3-[3-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]dibenzothiophene
CID 177115886
10-[3-(4,6-diphenyldibenzothiophen-2-yl)phenyl]phenanthro[9,10-b]pyrazine
CID 88858592
10-(3-dibenzothiophen-2-ylphenyl)phenanthro[9,10-b]pyrazine
CID 88858573
7-(3-carbazol-9-ylphenyl)-10-(3-dibenzothiophen-4-ylphenyl)phenanthro[9,10-b]pyrazine
CID 89417098

Frequently Asked Questions

What is the IUPAC name of 10-[4-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine?
The IUPAC name of 10-[4-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine (CID 129063275) is 10-[4-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine.
What is the SMILES notation for 10-[4-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine?
The canonical SMILES for 10-[4-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine is c1cc(-c2ccc(-c3ccc4c(c3)c3ccccc3c3nccnc43)cc2)cc(-c2ccc(-c3cccc4c3sc3ccccc34)cc2)c1.
What is the InChIKey of 10-[4-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine?
The InChIKey is STWZHEBOSBCBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N2S/c1-2-11-39-37(9-1)42-28-35(23-24-40(42)45-44(39)47-25-26-48-45)31-17-15-29(16-18-31)33-7-5-8-34(27-33)30-19-21-32(22-20-30)36-12-6-13-41-38-10-3-4-14-43(38)49-46(36)41/h1-28H.
What are the key properties of 10-[4-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine?
10-[4-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine has a molecular weight of 640.81 g/mol, XLogP of 12.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 129063275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).