3-(3-dibenzothiophen-4-ylphenyl)-7,10-bis(9,9'-spirobi[fluorene]-2-yl)phenanthro[9,10-b]pyrazine

C84H48N2S — CID 58410044

IUPAC3-(3-dibenzothiophen-4-ylphenyl)-7,10-bis(9,9'-spirobi[fluorene]-2-yl)phenanthro[9,10-b]pyrazine
SMILESc1cc(-c2cnc3c4ccc(-c5ccc6c(c5)C5(c7ccccc7-c7ccccc75)c5ccccc5-6)cc4c4cc(-c5ccc6c(c5)C5(c7ccccc7-c7ccccc75)c5ccccc5-6)ccc4c3n2)cc(-c2cccc3c2sc2ccccc23)c1
InChIInChI=1S/C84H48N2S/c1-8-28-70-56(19-1)57-20-2-9-29-71(57)83(70)74-32-12-5-23-60(74)62-39-35-51(46-76(62)83)49-37-41-65-68(44-49)69-45-50(52-36-40-63-61-24-6-13-33-75(61)84(77(63)47-52)72-30-10-3-21-58(72)59-22-4-11-31-73(59)84)38-42-66(69)81-80(65)85-48-78(86-81)54-18-15-17-53(43-54)55-26-16-27-67-64-25-7-14-34-79(64)87-82(55)67/h1-48H
InChIKeySOHPAUZXHGOYOR-UHFFFAOYSA-N
MW1117.39 g/mol
LogP21.66
Rot. Bonds4

About 3-(3-dibenzothiophen-4-ylphenyl)-7,10-bis(9,9'-spirobi[fluorene]-2-yl)phenanthro[9,10-b]pyrazine

3-(3-dibenzothiophen-4-ylphenyl)-7,10-bis(9,9'-spirobi[fluorene]-2-yl)phenanthro[9,10-b]pyrazine (PubChem CID 58410044) has the molecular formula C84H48N2S and a molecular weight of 1117.39 g/mol. Its IUPAC name is 3-(3-dibenzothiophen-4-ylphenyl)-7,10-bis(9,9'-spirobi[fluorene]-2-yl)phenanthro[9,10-b]pyrazine.

Molecular Properties

Compound Name3-(3-dibenzothiophen-4-ylphenyl)-7,10-bis(9,9'-spirobi[fluorene]-2-yl)phenanthro[9,10-b]pyrazine
PubChem CID58410044
Molecular FormulaC84H48N2S
Molecular Weight1117.39 g/mol
Exact Mass1116.35
IUPAC Name3-(3-dibenzothiophen-4-ylphenyl)-7,10-bis(9,9'-spirobi[fluorene]-2-yl)phenanthro[9,10-b]pyrazine
SMILESc1cc(-c2cnc3c4ccc(-c5ccc6c(c5)C5(c7ccccc7-c7ccccc75)c5ccccc5-6)cc4c4cc(-c5ccc6c(c5)C5(c7ccccc7-c7ccccc75)c5ccccc5-6)ccc4c3n2)cc(-c2cccc3c2sc2ccccc23)c1
InChIInChI=1S/C84H48N2S/c1-8-28-70-56(19-1)57-20-2-9-29-71(57)83(70)74-32-12-5-23-60(74)62-39-35-51(46-76(62)83)49-37-41-65-68(44-49)69-45-50(52-36-40-63-61-24-6-13-33-75(61)84(77(63)47-52)72-30-10-3-21-58(72)59-22-4-11-31-73(59)84)38-42-66(69)81-80(65)85-48-78(86-81)54-18-15-17-53(43-54)55-26-16-27-67-64-25-7-14-34-79(64)87-82(55)67/h1-48H
InChIKeySOHPAUZXHGOYOR-UHFFFAOYSA-N
XLogP21.66
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001117.39
LogP ≤ 521.66
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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Frequently Asked Questions

What is the IUPAC name of 3-(3-dibenzothiophen-4-ylphenyl)-7,10-bis(9,9'-spirobi[fluorene]-2-yl)phenanthro[9,10-b]pyrazine?
The IUPAC name of 3-(3-dibenzothiophen-4-ylphenyl)-7,10-bis(9,9'-spirobi[fluorene]-2-yl)phenanthro[9,10-b]pyrazine (CID 58410044) is 3-(3-dibenzothiophen-4-ylphenyl)-7,10-bis(9,9'-spirobi[fluorene]-2-yl)phenanthro[9,10-b]pyrazine.
What is the SMILES notation for 3-(3-dibenzothiophen-4-ylphenyl)-7,10-bis(9,9'-spirobi[fluorene]-2-yl)phenanthro[9,10-b]pyrazine?
The canonical SMILES for 3-(3-dibenzothiophen-4-ylphenyl)-7,10-bis(9,9'-spirobi[fluorene]-2-yl)phenanthro[9,10-b]pyrazine is c1cc(-c2cnc3c4ccc(-c5ccc6c(c5)C5(c7ccccc7-c7ccccc75)c5ccccc5-6)cc4c4cc(-c5ccc6c(c5)C5(c7ccccc7-c7ccccc75)c5ccccc5-6)ccc4c3n2)cc(-c2cccc3c2sc2ccccc23)c1.
What is the InChIKey of 3-(3-dibenzothiophen-4-ylphenyl)-7,10-bis(9,9'-spirobi[fluorene]-2-yl)phenanthro[9,10-b]pyrazine?
The InChIKey is SOHPAUZXHGOYOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H48N2S/c1-8-28-70-56(19-1)57-20-2-9-29-71(57)83(70)74-32-12-5-23-60(74)62-39-35-51(46-76(62)83)49-37-41-65-68(44-49)69-45-50(52-36-40-63-61-24-6-13-33-75(61)84(77(63)47-52)72-30-10-3-21-58(72)59-22-4-11-31-73(59)84)38-42-66(69)81-80(65)85-48-78(86-81)54-18-15-17-53(43-54)55-26-16-27-67-64-25-7-14-34-79(64)87-82(55)67/h1-48H.
What are the key properties of 3-(3-dibenzothiophen-4-ylphenyl)-7,10-bis(9,9'-spirobi[fluorene]-2-yl)phenanthro[9,10-b]pyrazine?
3-(3-dibenzothiophen-4-ylphenyl)-7,10-bis(9,9'-spirobi[fluorene]-2-yl)phenanthro[9,10-b]pyrazine has a molecular weight of 1117.39 g/mol, XLogP of 21.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-dibenzothiophen-4-ylphenyl)-7,10-bis(9,9'-spirobi[fluorene]-2-yl)phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 58410044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).