7,10-bis[3-[3-(6-fluorodibenzothiophen-3-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine

C64H36F2N2S2 — CID 168745317

IUPAC7,10-bis[3-[3-(6-fluorodibenzothiophen-3-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
SMILESFc1cccc2c1sc1cc(-c3cccc(-c4cccc(-c5ccc6c(c5)c5cc(-c7cccc(-c8cccc(-c9ccc%10c(c9)sc9c(F)cccc9%10)c8)c7)ccc5c5nccnc65)c4)c3)ccc12
InChIInChI=1S/C64H36F2N2S2/c65-57-17-5-15-53-49-23-19-47(35-59(49)69-63(53)57)43-13-3-9-39(31-43)37-7-1-11-41(29-37)45-21-25-51-55(33-45)56-34-46(22-26-52(56)62-61(51)67-27-28-68-62)42-12-2-8-38(30-42)40-10-4-14-44(32-40)48-20-24-50-54-16-6-18-58(66)64(54)70-60(50)36-48/h1-36H
InChIKeyDEQGERBAANRCBL-UHFFFAOYSA-N
MW935.14 g/mol
LogP18.95
Rot. Bonds6

About 7,10-bis[3-[3-(6-fluorodibenzothiophen-3-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine

7,10-bis[3-[3-(6-fluorodibenzothiophen-3-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine (PubChem CID 168745317) has the molecular formula C64H36F2N2S2 and a molecular weight of 935.14 g/mol. Its IUPAC name is 7,10-bis[3-[3-(6-fluorodibenzothiophen-3-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine.

Molecular Properties

Compound Name7,10-bis[3-[3-(6-fluorodibenzothiophen-3-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
PubChem CID168745317
Molecular FormulaC64H36F2N2S2
Molecular Weight935.14 g/mol
Exact Mass934.23
IUPAC Name7,10-bis[3-[3-(6-fluorodibenzothiophen-3-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
SMILESFc1cccc2c1sc1cc(-c3cccc(-c4cccc(-c5ccc6c(c5)c5cc(-c7cccc(-c8cccc(-c9ccc%10c(c9)sc9c(F)cccc9%10)c8)c7)ccc5c5nccnc65)c4)c3)ccc12
InChIInChI=1S/C64H36F2N2S2/c65-57-17-5-15-53-49-23-19-47(35-59(49)69-63(53)57)43-13-3-9-39(31-43)37-7-1-11-41(29-37)45-21-25-51-55(33-45)56-34-46(22-26-52(56)62-61(51)67-27-28-68-62)42-12-2-8-38(30-42)40-10-4-14-44(32-40)48-20-24-50-54-16-6-18-58(66)64(54)70-60(50)36-48/h1-36H
InChIKeyDEQGERBAANRCBL-UHFFFAOYSA-N
XLogP18.95
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500935.14
LogP ≤ 518.95
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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Frequently Asked Questions

What is the IUPAC name of 7,10-bis[3-[3-(6-fluorodibenzothiophen-3-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine?
The IUPAC name of 7,10-bis[3-[3-(6-fluorodibenzothiophen-3-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine (CID 168745317) is 7,10-bis[3-[3-(6-fluorodibenzothiophen-3-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine.
What is the SMILES notation for 7,10-bis[3-[3-(6-fluorodibenzothiophen-3-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine?
The canonical SMILES for 7,10-bis[3-[3-(6-fluorodibenzothiophen-3-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine is Fc1cccc2c1sc1cc(-c3cccc(-c4cccc(-c5ccc6c(c5)c5cc(-c7cccc(-c8cccc(-c9ccc%10c(c9)sc9c(F)cccc9%10)c8)c7)ccc5c5nccnc65)c4)c3)ccc12.
What is the InChIKey of 7,10-bis[3-[3-(6-fluorodibenzothiophen-3-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine?
The InChIKey is DEQGERBAANRCBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H36F2N2S2/c65-57-17-5-15-53-49-23-19-47(35-59(49)69-63(53)57)43-13-3-9-39(31-43)37-7-1-11-41(29-37)45-21-25-51-55(33-45)56-34-46(22-26-52(56)62-61(51)67-27-28-68-62)42-12-2-8-38(30-42)40-10-4-14-44(32-40)48-20-24-50-54-16-6-18-58(66)64(54)70-60(50)36-48/h1-36H.
What are the key properties of 7,10-bis[3-[3-(6-fluorodibenzothiophen-3-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine?
7,10-bis[3-[3-(6-fluorodibenzothiophen-3-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine has a molecular weight of 935.14 g/mol, XLogP of 18.95, 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-(6-fluorodibenzothiophen-3-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 168745317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).