6,11-bis[3-(2,8-diphenyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyrazine

C76H46N2S2 — CID 89417069

IUPAC6,11-bis[3-(2,8-diphenyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyrazine
SMILESc1ccc(-c2ccc3sc4c(-c5cccc(-c6ccc7c8ccc(-c9cccc(-c%10cc(-c%11ccccc%11)cc%11c%10sc%10ccc(-c%12ccccc%12)cc%10%11)c9)cc8c8nccnc8c7c6)c5)cc(-c5ccccc5)cc4c3c2)cc1
InChIInChI=1S/C76H46N2S2/c1-5-15-47(16-6-1)53-29-33-71-65(39-53)69-45-59(49-19-9-3-10-20-49)43-63(75(69)79-71)57-25-13-23-51(37-57)55-27-31-61-62-32-28-56(42-68(62)74-73(67(61)41-55)77-35-36-78-74)52-24-14-26-58(38-52)64-44-60(50-21-11-4-12-22-50)46-70-66-40-54(48-17-7-2-8-18-48)30-34-72(66)80-76(64)70/h1-46H
InChIKeyRJVMFTMMTXEKFN-UHFFFAOYSA-N
MW1051.35 g/mol
LogP22.01
Rot. Bonds8

About 6,11-bis[3-(2,8-diphenyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyrazine

6,11-bis[3-(2,8-diphenyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyrazine (PubChem CID 89417069) has the molecular formula C76H46N2S2 and a molecular weight of 1051.35 g/mol. Its IUPAC name is 6,11-bis[3-(2,8-diphenyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyrazine.

Molecular Properties

Compound Name6,11-bis[3-(2,8-diphenyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyrazine
PubChem CID89417069
Molecular FormulaC76H46N2S2
Molecular Weight1051.35 g/mol
Exact Mass1050.31
IUPAC Name6,11-bis[3-(2,8-diphenyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyrazine
SMILESc1ccc(-c2ccc3sc4c(-c5cccc(-c6ccc7c8ccc(-c9cccc(-c%10cc(-c%11ccccc%11)cc%11c%10sc%10ccc(-c%12ccccc%12)cc%10%11)c9)cc8c8nccnc8c7c6)c5)cc(-c5ccccc5)cc4c3c2)cc1
InChIInChI=1S/C76H46N2S2/c1-5-15-47(16-6-1)53-29-33-71-65(39-53)69-45-59(49-19-9-3-10-20-49)43-63(75(69)79-71)57-25-13-23-51(37-57)55-27-31-61-62-32-28-56(42-68(62)74-73(67(61)41-55)77-35-36-78-74)52-24-14-26-58(38-52)64-44-60(50-21-11-4-12-22-50)46-70-66-40-54(48-17-7-2-8-18-48)30-34-72(66)80-76(64)70/h1-46H
InChIKeyRJVMFTMMTXEKFN-UHFFFAOYSA-N
XLogP22.01
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001051.35
LogP ≤ 522.01
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

4-phenyl-2,8-bis(3-phenylphenyl)dibenzothiophene
CID 141356979
3-[3-[3-[2,8-bis(3-phenylphenyl)dibenzothiophen-4-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 89425352
4-[3-(4-phenylphenyl)phenyl]-2-triphenylen-2-yldibenzothiophene
CID 118349921
10-[3-(4,6-diphenyldibenzothiophen-2-yl)phenyl]phenanthro[9,10-b]pyrazine
CID 88858592
6-[3-[3-(5-dibenzothiophen-4-ylnaphthalen-1-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063415
3,6-bis(2,8-diphenyldibenzothiophen-4-yl)-9H-carbazole
CID 66799481
10-[4-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063275
6-[3-(4-phenylphenyl)phenyl]-2-triphenylen-2-yldibenzothiophene
CID 118349922
2-[4-[2,8-bis(3-phenylphenyl)dibenzothiophen-4-yl]phenyl]-5-phenyl-1,3,4-oxadiazole
CID 70332069
10-[4-(2,8-dimethyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyrazine
CID 88858400
3-[4-[4-[2,8-bis(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 89425350
10-(3-dibenzothiophen-2-ylphenyl)phenanthro[9,10-b]pyrazine
CID 88858573

Frequently Asked Questions

What is the IUPAC name of 6,11-bis[3-(2,8-diphenyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyrazine?
The IUPAC name of 6,11-bis[3-(2,8-diphenyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyrazine (CID 89417069) is 6,11-bis[3-(2,8-diphenyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyrazine.
What is the SMILES notation for 6,11-bis[3-(2,8-diphenyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyrazine?
The canonical SMILES for 6,11-bis[3-(2,8-diphenyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyrazine is c1ccc(-c2ccc3sc4c(-c5cccc(-c6ccc7c8ccc(-c9cccc(-c%10cc(-c%11ccccc%11)cc%11c%10sc%10ccc(-c%12ccccc%12)cc%10%11)c9)cc8c8nccnc8c7c6)c5)cc(-c5ccccc5)cc4c3c2)cc1.
What is the InChIKey of 6,11-bis[3-(2,8-diphenyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyrazine?
The InChIKey is RJVMFTMMTXEKFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H46N2S2/c1-5-15-47(16-6-1)53-29-33-71-65(39-53)69-45-59(49-19-9-3-10-20-49)43-63(75(69)79-71)57-25-13-23-51(37-57)55-27-31-61-62-32-28-56(42-68(62)74-73(67(61)41-55)77-35-36-78-74)52-24-14-26-58(38-52)64-44-60(50-21-11-4-12-22-50)46-70-66-40-54(48-17-7-2-8-18-48)30-34-72(66)80-76(64)70/h1-46H.
What are the key properties of 6,11-bis[3-(2,8-diphenyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyrazine?
6,11-bis[3-(2,8-diphenyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyrazine has a molecular weight of 1051.35 g/mol, XLogP of 22.01, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,11-bis[3-(2,8-diphenyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 89417069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).