3-[2-(2,8-diphenyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyrazine

C46H28N2S — CID 58410163

IUPAC3-[2-(2,8-diphenyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyrazine
SMILESc1ccc(-c2ccc3sc4c(-c5ccccc5-c5cnc6c7ccccc7c7ccccc7c6n5)cc(-c5ccccc5)cc4c3c2)cc1
InChIInChI=1S/C46H28N2S/c1-3-13-29(14-4-1)31-23-24-43-39(25-31)41-27-32(30-15-5-2-6-16-30)26-40(46(41)49-43)35-19-7-10-20-36(35)42-28-47-44-37-21-11-8-17-33(37)34-18-9-12-22-38(34)45(44)48-42/h1-28H
InChIKeyCUWMUFDDHRJQFX-UHFFFAOYSA-N
MW640.81 g/mol
LogP12.97
Rot. Bonds4

About 3-[2-(2,8-diphenyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyrazine

3-[2-(2,8-diphenyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyrazine (PubChem CID 58410163) has the molecular formula C46H28N2S and a molecular weight of 640.81 g/mol. Its IUPAC name is 3-[2-(2,8-diphenyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyrazine.

Molecular Properties

Compound Name3-[2-(2,8-diphenyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyrazine
PubChem CID58410163
Molecular FormulaC46H28N2S
Molecular Weight640.81 g/mol
Exact Mass640.20
IUPAC Name3-[2-(2,8-diphenyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyrazine
SMILESc1ccc(-c2ccc3sc4c(-c5ccccc5-c5cnc6c7ccccc7c7ccccc7c6n5)cc(-c5ccccc5)cc4c3c2)cc1
InChIInChI=1S/C46H28N2S/c1-3-13-29(14-4-1)31-23-24-43-39(25-31)41-27-32(30-15-5-2-6-16-30)26-40(46(41)49-43)35-19-7-10-20-36(35)42-28-47-44-37-21-11-8-17-33(37)34-18-9-12-22-38(34)45(44)48-42/h1-28H
InChIKeyCUWMUFDDHRJQFX-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

3-[4-[2-(2,8-diphenyldibenzothiophen-4-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 89425351
3-[4-[4-[2,8-bis(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 89425350
3-[3-[3-[2,8-bis(3-phenylphenyl)dibenzothiophen-4-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 89425352
3-[2-[2,6,8-tris(3-phenylphenyl)dibenzothiophen-4-yl]phenyl]phenanthro[9,10-b]pyrazine
CID 89425289
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-[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-[3-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-6,11-diphenylphenanthro[9,10-b]pyrazine
CID 129063187
3-(4-dibenzothiophen-2-ylphenyl)-6,11-diphenylphenanthro[9,10-b]pyrazine
CID 58410089
3-(5-dibenzothiophen-2-ylnaphthalen-1-yl)phenanthro[9,10-b]pyrazine
CID 58410390
3-(3-dibenzothiophen-2-ylphenyl)phenanthro[9,10-b]pyrazine
CID 58410043
3-(3-dibenzothiophen-2-ylphenyl)-7,10-diphenylphenanthro[9,10-b]pyrazine
CID 58410093
3-[2-(2,6,8-triphenyldibenzofuran-4-yl)phenyl]phenanthro[9,10-b]pyrazine
CID 58410192

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,8-diphenyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyrazine?
The IUPAC name of 3-[2-(2,8-diphenyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyrazine (CID 58410163) is 3-[2-(2,8-diphenyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyrazine.
What is the SMILES notation for 3-[2-(2,8-diphenyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyrazine?
The canonical SMILES for 3-[2-(2,8-diphenyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyrazine is c1ccc(-c2ccc3sc4c(-c5ccccc5-c5cnc6c7ccccc7c7ccccc7c6n5)cc(-c5ccccc5)cc4c3c2)cc1.
What is the InChIKey of 3-[2-(2,8-diphenyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyrazine?
The InChIKey is CUWMUFDDHRJQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N2S/c1-3-13-29(14-4-1)31-23-24-43-39(25-31)41-27-32(30-15-5-2-6-16-30)26-40(46(41)49-43)35-19-7-10-20-36(35)42-28-47-44-37-21-11-8-17-33(37)34-18-9-12-22-38(34)45(44)48-42/h1-28H.
What are the key properties of 3-[2-(2,8-diphenyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyrazine?
3-[2-(2,8-diphenyldibenzothiophen-4-yl)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 3-[2-(2,8-diphenyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 58410163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).