7,10-bis[3-(3-dibenzothiophen-3-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine

C64H38N2S2 — CID 168745295

IUPAC7,10-bis[3-(3-dibenzothiophen-3-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine
SMILESc1cc(-c2cccc(-c3ccc4c(c3)c3cc(-c5cccc(-c6cccc(-c7ccc8c(c7)sc7ccccc78)c6)c5)ccc3c3nccnc43)c2)cc(-c2ccc3c(c2)sc2ccccc23)c1
InChIInChI=1S/C64H38N2S2/c1-3-19-59-51(17-1)53-25-21-49(37-61(53)67-59)45-15-7-11-41(33-45)39-9-5-13-43(31-39)47-23-27-55-57(35-47)58-36-48(24-28-56(58)64-63(55)65-29-30-66-64)44-14-6-10-40(32-44)42-12-8-16-46(34-42)50-22-26-54-52-18-2-4-20-60(52)68-62(54)38-50/h1-38H
InChIKeyOUPXJZFWNAJEMB-UHFFFAOYSA-N
MW899.16 g/mol
LogP18.67
Rot. Bonds6

About 7,10-bis[3-(3-dibenzothiophen-3-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine

7,10-bis[3-(3-dibenzothiophen-3-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine (PubChem CID 168745295) has the molecular formula C64H38N2S2 and a molecular weight of 899.16 g/mol. Its IUPAC name is 7,10-bis[3-(3-dibenzothiophen-3-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine.

Molecular Properties

Compound Name7,10-bis[3-(3-dibenzothiophen-3-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine
PubChem CID168745295
Molecular FormulaC64H38N2S2
Molecular Weight899.16 g/mol
Exact Mass898.25
IUPAC Name7,10-bis[3-(3-dibenzothiophen-3-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine
SMILESc1cc(-c2cccc(-c3ccc4c(c3)c3cc(-c5cccc(-c6cccc(-c7ccc8c(c7)sc7ccccc78)c6)c5)ccc3c3nccnc43)c2)cc(-c2ccc3c(c2)sc2ccccc23)c1
InChIInChI=1S/C64H38N2S2/c1-3-19-59-51(17-1)53-25-21-49(37-61(53)67-59)45-15-7-11-41(33-45)39-9-5-13-43(31-39)47-23-27-55-57(35-47)58-36-48(24-28-56(58)64-63(55)65-29-30-66-64)44-14-6-10-40(32-44)42-12-8-16-46(34-42)50-22-26-54-52-18-2-4-20-60(52)68-62(54)38-50/h1-38H
InChIKeyOUPXJZFWNAJEMB-UHFFFAOYSA-N
XLogP18.67
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500899.16
LogP ≤ 518.67
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

10-(3-dibenzothiophen-2-ylphenyl)phenanthro[9,10-b]pyrazine
CID 88858573
10-[4-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063275
10-(4-dibenzothiophen-2-yl-2,5-dimethylphenyl)phenanthro[9,10-b]pyrazine;10-[2-(2-dibenzothiophen-2-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine;10-[3-(3-dibenzothiophen-2-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine
CID 160852164
10-[3-(8-tert-butyldibenzothiophen-2-yl)phenyl]phenanthro[9,10-b]pyrazine
CID 88858588
10-[4-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063369
6-[3-[3-(5-dibenzothiophen-4-ylnaphthalen-1-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063415
2-[3-(3-triphenylen-2-ylphenyl)phenyl]dibenzothiophene
CID 90295288
2-[3-[7-(3-dibenzothiophen-2-ylphenyl)triphenylen-2-yl]phenyl]dibenzothiophene
CID 118490703
10-[2-(2-dibenzothiophen-4-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine
CID 88858379
10-(4-dibenzothiophen-2-yl-2,5-dimethylphenyl)phenanthro[9,10-b]pyrazine
CID 88858582
3-(3-dibenzothiophen-2-ylphenyl)-7,10-diphenylphenanthro[9,10-b]pyrazine
CID 58410093
2-dibenzothiophen-3-yl-4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazine
CID 138654698

Frequently Asked Questions

What is the IUPAC name of 7,10-bis[3-(3-dibenzothiophen-3-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine?
The IUPAC name of 7,10-bis[3-(3-dibenzothiophen-3-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine (CID 168745295) is 7,10-bis[3-(3-dibenzothiophen-3-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine.
What is the SMILES notation for 7,10-bis[3-(3-dibenzothiophen-3-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine?
The canonical SMILES for 7,10-bis[3-(3-dibenzothiophen-3-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine is c1cc(-c2cccc(-c3ccc4c(c3)c3cc(-c5cccc(-c6cccc(-c7ccc8c(c7)sc7ccccc78)c6)c5)ccc3c3nccnc43)c2)cc(-c2ccc3c(c2)sc2ccccc23)c1.
What is the InChIKey of 7,10-bis[3-(3-dibenzothiophen-3-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine?
The InChIKey is OUPXJZFWNAJEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H38N2S2/c1-3-19-59-51(17-1)53-25-21-49(37-61(53)67-59)45-15-7-11-41(33-45)39-9-5-13-43(31-39)47-23-27-55-57(35-47)58-36-48(24-28-56(58)64-63(55)65-29-30-66-64)44-14-6-10-40(32-44)42-12-8-16-46(34-42)50-22-26-54-52-18-2-4-20-60(52)68-62(54)38-50/h1-38H.
What are the key properties of 7,10-bis[3-(3-dibenzothiophen-3-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine?
7,10-bis[3-(3-dibenzothiophen-3-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine has a molecular weight of 899.16 g/mol, XLogP of 18.67, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,10-bis[3-(3-dibenzothiophen-3-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 168745295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).