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

C52H32N2S — CID 89425351

IUPAC3-[4-[2-(2,8-diphenyldibenzothiophen-4-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
SMILESc1ccc(-c2ccc3sc4c(-c5ccccc5-c5ccc(-c6cnc7c8ccccc8c8ccccc8c7n6)cc5)cc(-c5ccccc5)cc4c3c2)cc1
InChIInChI=1S/C52H32N2S/c1-3-13-33(14-4-1)37-27-28-49-45(29-37)47-31-38(34-15-5-2-6-16-34)30-46(52(47)55-49)40-18-8-7-17-39(40)35-23-25-36(26-24-35)48-32-53-50-43-21-11-9-19-41(43)42-20-10-12-22-44(42)51(50)54-48/h1-32H
InChIKeyUPQJZHBWTNKSBN-UHFFFAOYSA-N
MW716.91 g/mol
LogP14.64
Rot. Bonds5

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

3-[4-[2-(2,8-diphenyldibenzothiophen-4-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine (PubChem CID 89425351) has the molecular formula C52H32N2S and a molecular weight of 716.91 g/mol. Its IUPAC name is 3-[4-[2-(2,8-diphenyldibenzothiophen-4-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine.

Molecular Properties

Compound Name3-[4-[2-(2,8-diphenyldibenzothiophen-4-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
PubChem CID89425351
Molecular FormulaC52H32N2S
Molecular Weight716.91 g/mol
Exact Mass716.23
IUPAC Name3-[4-[2-(2,8-diphenyldibenzothiophen-4-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
SMILESc1ccc(-c2ccc3sc4c(-c5ccccc5-c5ccc(-c6cnc7c8ccccc8c8ccccc8c7n6)cc5)cc(-c5ccccc5)cc4c3c2)cc1
InChIInChI=1S/C52H32N2S/c1-3-13-33(14-4-1)37-27-28-49-45(29-37)47-31-38(34-15-5-2-6-16-34)30-46(52(47)55-49)40-18-8-7-17-39(40)35-23-25-36(26-24-35)48-32-53-50-43-21-11-9-19-41(43)42-20-10-12-22-44(42)51(50)54-48/h1-32H
InChIKeyUPQJZHBWTNKSBN-UHFFFAOYSA-N
XLogP14.64
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.91
LogP ≤ 514.64
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-[4-[2,8-bis(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 89425350
3-[2-(2,8-diphenyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyrazine
CID 58410163
3-[3-[3-[2,8-bis(3-phenylphenyl)dibenzothiophen-4-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 89425352
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-[4-(2-dibenzothiophen-4-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine
CID 58410284
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-[4-[2-(2,8-diphenyldibenzofuran-4-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 89425374
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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(2,8-diphenyldibenzothiophen-4-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine?
The IUPAC name of 3-[4-[2-(2,8-diphenyldibenzothiophen-4-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine (CID 89425351) is 3-[4-[2-(2,8-diphenyldibenzothiophen-4-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine.
What is the SMILES notation for 3-[4-[2-(2,8-diphenyldibenzothiophen-4-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine?
The canonical SMILES for 3-[4-[2-(2,8-diphenyldibenzothiophen-4-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine is c1ccc(-c2ccc3sc4c(-c5ccccc5-c5ccc(-c6cnc7c8ccccc8c8ccccc8c7n6)cc5)cc(-c5ccccc5)cc4c3c2)cc1.
What is the InChIKey of 3-[4-[2-(2,8-diphenyldibenzothiophen-4-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine?
The InChIKey is UPQJZHBWTNKSBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32N2S/c1-3-13-33(14-4-1)37-27-28-49-45(29-37)47-31-38(34-15-5-2-6-16-34)30-46(52(47)55-49)40-18-8-7-17-39(40)35-23-25-36(26-24-35)48-32-53-50-43-21-11-9-19-41(43)42-20-10-12-22-44(42)51(50)54-48/h1-32H.
What are the key properties of 3-[4-[2-(2,8-diphenyldibenzothiophen-4-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine?
3-[4-[2-(2,8-diphenyldibenzothiophen-4-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine has a molecular weight of 716.91 g/mol, XLogP of 14.64, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(2,8-diphenyldibenzothiophen-4-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 89425351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).