3-(7-dibenzothiophen-4-yl-9,9-diphenylfluoren-2-yl)phenanthro[9,10-b]pyrazine

C53H32N2S — CID 58410378

IUPAC3-(7-dibenzothiophen-4-yl-9,9-diphenylfluoren-2-yl)phenanthro[9,10-b]pyrazine
SMILESc1ccc(C2(c3ccccc3)c3cc(-c4cnc5c6ccccc6c6ccccc6c5n4)ccc3-c3ccc(-c4cccc5c4sc4ccccc45)cc32)cc1
InChIInChI=1S/C53H32N2S/c1-3-14-35(15-4-1)53(36-16-5-2-6-17-36)46-30-33(37-23-13-24-45-42-20-11-12-25-49(42)56-52(37)45)26-28-40(46)41-29-27-34(31-47(41)53)48-32-54-50-43-21-9-7-18-38(43)39-19-8-10-22-44(39)51(50)55-48/h1-32H
InChIKeyAFOSHVINGNPNCA-UHFFFAOYSA-N
MW728.92 g/mol
LogP14.00
Rot. Bonds4

About 3-(7-dibenzothiophen-4-yl-9,9-diphenylfluoren-2-yl)phenanthro[9,10-b]pyrazine

3-(7-dibenzothiophen-4-yl-9,9-diphenylfluoren-2-yl)phenanthro[9,10-b]pyrazine (PubChem CID 58410378) has the molecular formula C53H32N2S and a molecular weight of 728.92 g/mol. Its IUPAC name is 3-(7-dibenzothiophen-4-yl-9,9-diphenylfluoren-2-yl)phenanthro[9,10-b]pyrazine.

Molecular Properties

Compound Name3-(7-dibenzothiophen-4-yl-9,9-diphenylfluoren-2-yl)phenanthro[9,10-b]pyrazine
PubChem CID58410378
Molecular FormulaC53H32N2S
Molecular Weight728.92 g/mol
Exact Mass728.23
IUPAC Name3-(7-dibenzothiophen-4-yl-9,9-diphenylfluoren-2-yl)phenanthro[9,10-b]pyrazine
SMILESc1ccc(C2(c3ccccc3)c3cc(-c4cnc5c6ccccc6c6ccccc6c5n4)ccc3-c3ccc(-c4cccc5c4sc4ccccc45)cc32)cc1
InChIInChI=1S/C53H32N2S/c1-3-14-35(15-4-1)53(36-16-5-2-6-17-36)46-30-33(37-23-13-24-45-42-20-11-12-25-49(42)56-52(37)45)26-28-40(46)41-29-27-34(31-47(41)53)48-32-54-50-43-21-9-7-18-38(43)39-19-8-10-22-44(39)51(50)55-48/h1-32H
InChIKeyAFOSHVINGNPNCA-UHFFFAOYSA-N
XLogP14.00
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.92
LogP ≤ 514.00
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-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine;3-[3-[9,9-dimethyl-7-(3-phenanthro[9,10-b]pyrazin-3-ylphenyl)fluoren-2-yl]phenyl]phenanthro[9,10-b]pyrazine;3-[3-[3-(3-phenanthro[9,10-b]pyrazin-3-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 158509894
3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine;prop-1-ene
CID 144724779
4-[3-[3-[3-[3-[3-(9,9-diphenylfluoren-2-yl)phenyl]phenyl]phenyl]phenyl]phenyl]dibenzothiophene
CID 177115866
3-[3-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-6,11-diphenylphenanthro[9,10-b]pyrazine
CID 129063187
4-[3,5-di(dibenzothiophen-4-yl)phenyl]-6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidine
CID 171603171
3-[4-(2-dibenzothiophen-4-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine
CID 58410284
3-(7-dibenzofuran-4-yl-9,9-diphenylfluoren-2-yl)phenanthro[9,10-b]pyrazine
CID 58409973
3-(3-dibenzothiophen-4-ylphenyl)phenanthro[9,10-b]pyrazine;4-[3,5-di(dibenzothiophen-4-yl)phenyl]dibenzothiophene;N,4-diphenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline;N,4-diphenyl-N-[4-(9-phenylfluoren-9-yl)phenyl]aniline
CID 158744697
3-(7-dibenzothiophen-2-yl-9,9-dimethylfluoren-2-yl)phenanthro[9,10-b]pyrazine;3-(4-dibenzothiophen-2-yl-2,5-dimethylphenyl)phenanthro[9,10-b]pyrazine;3-(7-dibenzothiophen-2-yl-9,9-diphenylfluoren-2-yl)phenanthro[9,10-b]pyrazine;3-(3-dibenzothiophen-2-ylphenyl)phenanthro[9,10-b]pyrazine;3-(7'-dibenzothiophen-2-yl-9,9'-spirobi[fluorene]-2'-yl)phenanthro[9,10-b]pyrazine
CID 162248039
2-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-4-(9,9-diphenylfluoren-2-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 166024839
3-(5-dibenzothiophen-4-ylnaphthalen-1-yl)phenanthro[9,10-b]pyrazine;3-(7-dibenzothiophen-4-ylnaphthalen-2-yl)phenanthro[9,10-b]pyrazine;3-(3-dibenzothiophen-4-ylphenyl)-6,11-diphenylphenanthro[9,10-b]pyrazine
CID 160715656
3-[3,5-bis(6-phenyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyrazine
CID 89475659

Frequently Asked Questions

What is the IUPAC name of 3-(7-dibenzothiophen-4-yl-9,9-diphenylfluoren-2-yl)phenanthro[9,10-b]pyrazine?
The IUPAC name of 3-(7-dibenzothiophen-4-yl-9,9-diphenylfluoren-2-yl)phenanthro[9,10-b]pyrazine (CID 58410378) is 3-(7-dibenzothiophen-4-yl-9,9-diphenylfluoren-2-yl)phenanthro[9,10-b]pyrazine.
What is the SMILES notation for 3-(7-dibenzothiophen-4-yl-9,9-diphenylfluoren-2-yl)phenanthro[9,10-b]pyrazine?
The canonical SMILES for 3-(7-dibenzothiophen-4-yl-9,9-diphenylfluoren-2-yl)phenanthro[9,10-b]pyrazine is c1ccc(C2(c3ccccc3)c3cc(-c4cnc5c6ccccc6c6ccccc6c5n4)ccc3-c3ccc(-c4cccc5c4sc4ccccc45)cc32)cc1.
What is the InChIKey of 3-(7-dibenzothiophen-4-yl-9,9-diphenylfluoren-2-yl)phenanthro[9,10-b]pyrazine?
The InChIKey is AFOSHVINGNPNCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H32N2S/c1-3-14-35(15-4-1)53(36-16-5-2-6-17-36)46-30-33(37-23-13-24-45-42-20-11-12-25-49(42)56-52(37)45)26-28-40(46)41-29-27-34(31-47(41)53)48-32-54-50-43-21-9-7-18-38(43)39-19-8-10-22-44(39)51(50)55-48/h1-32H.
What are the key properties of 3-(7-dibenzothiophen-4-yl-9,9-diphenylfluoren-2-yl)phenanthro[9,10-b]pyrazine?
3-(7-dibenzothiophen-4-yl-9,9-diphenylfluoren-2-yl)phenanthro[9,10-b]pyrazine has a molecular weight of 728.92 g/mol, XLogP of 14.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-dibenzothiophen-4-yl-9,9-diphenylfluoren-2-yl)phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 58410378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).