6-[3-[7-(4-dibenzothiophen-4-ylphenyl)-9-ethyl-9-methylfluoren-2-yl]phenyl]-9,10-dihydrophenanthro[9,10-b]pyrazine

C56H40N2S — CID 129076014

IUPAC6-[3-[7-(4-dibenzothiophen-4-ylphenyl)-9-ethyl-9-methylfluoren-2-yl]phenyl]-9,10-dihydrophenanthro[9,10-b]pyrazine
SMILESCCC1(C)c2cc(-c3ccc(-c4cccc5c4sc4ccccc45)cc3)ccc2-c2ccc(-c3cccc(-c4ccc5c6c(c7nccnc7c5c4)C=CCC6)c3)cc21
InChIInChI=1S/C56H40N2S/c1-3-56(2)50-32-39(34-18-20-35(21-19-34)41-15-9-16-48-46-13-6-7-17-52(46)59-55(41)48)23-26-44(50)45-27-24-40(33-51(45)56)37-11-8-10-36(30-37)38-22-25-43-42-12-4-5-14-47(42)53-54(49(43)31-38)58-29-28-57-53/h5-11,13-33H,3-4,12H2,1-2H3
InChIKeyMDXIZCSYLBHKIA-UHFFFAOYSA-N
MW773.02 g/mol
LogP15.47
Rot. Bonds5

About 6-[3-[7-(4-dibenzothiophen-4-ylphenyl)-9-ethyl-9-methylfluoren-2-yl]phenyl]-9,10-dihydrophenanthro[9,10-b]pyrazine

6-[3-[7-(4-dibenzothiophen-4-ylphenyl)-9-ethyl-9-methylfluoren-2-yl]phenyl]-9,10-dihydrophenanthro[9,10-b]pyrazine (PubChem CID 129076014) has the molecular formula C56H40N2S and a molecular weight of 773.02 g/mol. Its IUPAC name is 6-[3-[7-(4-dibenzothiophen-4-ylphenyl)-9-ethyl-9-methylfluoren-2-yl]phenyl]-9,10-dihydrophenanthro[9,10-b]pyrazine.

Molecular Properties

Compound Name6-[3-[7-(4-dibenzothiophen-4-ylphenyl)-9-ethyl-9-methylfluoren-2-yl]phenyl]-9,10-dihydrophenanthro[9,10-b]pyrazine
PubChem CID129076014
Molecular FormulaC56H40N2S
Molecular Weight773.02 g/mol
Exact Mass772.29
IUPAC Name6-[3-[7-(4-dibenzothiophen-4-ylphenyl)-9-ethyl-9-methylfluoren-2-yl]phenyl]-9,10-dihydrophenanthro[9,10-b]pyrazine
SMILESCCC1(C)c2cc(-c3ccc(-c4cccc5c4sc4ccccc45)cc3)ccc2-c2ccc(-c3cccc(-c4ccc5c6c(c7nccnc7c5c4)C=CCC6)c3)cc21
InChIInChI=1S/C56H40N2S/c1-3-56(2)50-32-39(34-18-20-35(21-19-34)41-15-9-16-48-46-13-6-7-17-52(46)59-55(41)48)23-26-44(50)45-27-24-40(33-51(45)56)37-11-8-10-36(30-37)38-22-25-43-42-12-4-5-14-47(42)53-54(49(43)31-38)58-29-28-57-53/h5-11,13-33H,3-4,12H2,1-2H3
InChIKeyMDXIZCSYLBHKIA-UHFFFAOYSA-N
XLogP15.47
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.02
LogP ≤ 515.47
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

10-[3-[7-(4-dibenzothiophen-4-ylphenyl)-9,9-dimethylfluoren-2-yl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063366
10-[4-[3-(7-dibenzothiophen-4-yl-9,9-dimethylfluoren-2-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063281
10-[4-[7-(3-dibenzothiophen-4-ylphenyl)-9,9-dimethylfluoren-2-yl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063255
10-[4-[7-(4-dibenzothiophen-4-ylphenyl)-9,9-dimethylfluoren-2-yl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063291
10-[4-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063275
6-[6-[6-(4-dibenzothiophen-4-ylphenyl)naphthalen-2-yl]naphthalen-2-yl]phenanthro[9,10-b]pyrazine
CID 129063325
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
6-[3-(11,12-dihydrotriphenylen-2-yl)phenyl]phenanthro[9,10-b]pyrazine
CID 155111528
3-[7-(3-dibenzothiophen-2-ylphenyl)-9-ethyl-9-methylfluoren-2-yl]phenanthro[9,10-b]pyrazine
CID 129075586
4-[3-[3-(8,9-dihydrodibenzothiophen-4-yl)phenyl]phenyl]dibenzothiophene
CID 70991547
3-[3-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-6,11-diphenylphenanthro[9,10-b]pyrazine
CID 129063187

Frequently Asked Questions

What is the IUPAC name of 6-[3-[7-(4-dibenzothiophen-4-ylphenyl)-9-ethyl-9-methylfluoren-2-yl]phenyl]-9,10-dihydrophenanthro[9,10-b]pyrazine?
The IUPAC name of 6-[3-[7-(4-dibenzothiophen-4-ylphenyl)-9-ethyl-9-methylfluoren-2-yl]phenyl]-9,10-dihydrophenanthro[9,10-b]pyrazine (CID 129076014) is 6-[3-[7-(4-dibenzothiophen-4-ylphenyl)-9-ethyl-9-methylfluoren-2-yl]phenyl]-9,10-dihydrophenanthro[9,10-b]pyrazine.
What is the SMILES notation for 6-[3-[7-(4-dibenzothiophen-4-ylphenyl)-9-ethyl-9-methylfluoren-2-yl]phenyl]-9,10-dihydrophenanthro[9,10-b]pyrazine?
The canonical SMILES for 6-[3-[7-(4-dibenzothiophen-4-ylphenyl)-9-ethyl-9-methylfluoren-2-yl]phenyl]-9,10-dihydrophenanthro[9,10-b]pyrazine is CCC1(C)c2cc(-c3ccc(-c4cccc5c4sc4ccccc45)cc3)ccc2-c2ccc(-c3cccc(-c4ccc5c6c(c7nccnc7c5c4)C=CCC6)c3)cc21.
What is the InChIKey of 6-[3-[7-(4-dibenzothiophen-4-ylphenyl)-9-ethyl-9-methylfluoren-2-yl]phenyl]-9,10-dihydrophenanthro[9,10-b]pyrazine?
The InChIKey is MDXIZCSYLBHKIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H40N2S/c1-3-56(2)50-32-39(34-18-20-35(21-19-34)41-15-9-16-48-46-13-6-7-17-52(46)59-55(41)48)23-26-44(50)45-27-24-40(33-51(45)56)37-11-8-10-36(30-37)38-22-25-43-42-12-4-5-14-47(42)53-54(49(43)31-38)58-29-28-57-53/h5-11,13-33H,3-4,12H2,1-2H3.
What are the key properties of 6-[3-[7-(4-dibenzothiophen-4-ylphenyl)-9-ethyl-9-methylfluoren-2-yl]phenyl]-9,10-dihydrophenanthro[9,10-b]pyrazine?
6-[3-[7-(4-dibenzothiophen-4-ylphenyl)-9-ethyl-9-methylfluoren-2-yl]phenyl]-9,10-dihydrophenanthro[9,10-b]pyrazine has a molecular weight of 773.02 g/mol, XLogP of 15.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[7-(4-dibenzothiophen-4-ylphenyl)-9-ethyl-9-methylfluoren-2-yl]phenyl]-9,10-dihydrophenanthro[9,10-b]pyrazine is sourced from PubChem (CID 129076014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).