3-(7'-dibenzofuran-2-yl-9,9'-spirobi[fluorene]-2'-yl)phenanthro[9,10-b]pyrazine

C53H30N2O — CID 58410256

IUPAC3-(7'-dibenzofuran-2-yl-9,9'-spirobi[fluorene]-2'-yl)phenanthro[9,10-b]pyrazine
SMILESc1ccc2c(c1)-c1ccccc1C21c2cc(-c3ccc4oc5ccccc5c4c3)ccc2-c2ccc(-c3cnc4c5ccccc5c5ccccc5c4n3)cc21
InChIInChI=1S/C53H30N2O/c1-3-16-41-34(11-1)35-12-2-4-17-42(35)52-51(41)54-30-48(55-52)33-22-25-39-38-24-21-32(31-23-26-50-43(27-31)40-15-7-10-20-49(40)56-50)28-46(38)53(47(39)29-33)44-18-8-5-13-36(44)37-14-6-9-19-45(37)53/h1-30H
InChIKeyXIDNENJSLNLUEU-UHFFFAOYSA-N
MW710.84 g/mol
LogP13.51
Rot. Bonds2

About 3-(7'-dibenzofuran-2-yl-9,9'-spirobi[fluorene]-2'-yl)phenanthro[9,10-b]pyrazine

3-(7'-dibenzofuran-2-yl-9,9'-spirobi[fluorene]-2'-yl)phenanthro[9,10-b]pyrazine (PubChem CID 58410256) has the molecular formula C53H30N2O and a molecular weight of 710.84 g/mol. Its IUPAC name is 3-(7'-dibenzofuran-2-yl-9,9'-spirobi[fluorene]-2'-yl)phenanthro[9,10-b]pyrazine.

Molecular Properties

Compound Name3-(7'-dibenzofuran-2-yl-9,9'-spirobi[fluorene]-2'-yl)phenanthro[9,10-b]pyrazine
PubChem CID58410256
Molecular FormulaC53H30N2O
Molecular Weight710.84 g/mol
Exact Mass710.24
IUPAC Name3-(7'-dibenzofuran-2-yl-9,9'-spirobi[fluorene]-2'-yl)phenanthro[9,10-b]pyrazine
SMILESc1ccc2c(c1)-c1ccccc1C21c2cc(-c3ccc4oc5ccccc5c4c3)ccc2-c2ccc(-c3cnc4c5ccccc5c5ccccc5c4n3)cc21
InChIInChI=1S/C53H30N2O/c1-3-16-41-34(11-1)35-12-2-4-17-42(35)52-51(41)54-30-48(55-52)33-22-25-39-38-24-21-32(31-23-26-50-43(27-31)40-15-7-10-20-49(40)56-50)28-46(38)53(47(39)29-33)44-18-8-5-13-36(44)37-14-6-9-19-45(37)53/h1-30H
InChIKeyXIDNENJSLNLUEU-UHFFFAOYSA-N
XLogP13.51
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.84
LogP ≤ 513.51
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-(7'-dibenzofuran-2-yl-9,9'-spirobi[fluorene]-2'-yl)phenanthro[9,10-b]pyrazine?
The IUPAC name of 3-(7'-dibenzofuran-2-yl-9,9'-spirobi[fluorene]-2'-yl)phenanthro[9,10-b]pyrazine (CID 58410256) is 3-(7'-dibenzofuran-2-yl-9,9'-spirobi[fluorene]-2'-yl)phenanthro[9,10-b]pyrazine.
What is the SMILES notation for 3-(7'-dibenzofuran-2-yl-9,9'-spirobi[fluorene]-2'-yl)phenanthro[9,10-b]pyrazine?
The canonical SMILES for 3-(7'-dibenzofuran-2-yl-9,9'-spirobi[fluorene]-2'-yl)phenanthro[9,10-b]pyrazine is c1ccc2c(c1)-c1ccccc1C21c2cc(-c3ccc4oc5ccccc5c4c3)ccc2-c2ccc(-c3cnc4c5ccccc5c5ccccc5c4n3)cc21.
What is the InChIKey of 3-(7'-dibenzofuran-2-yl-9,9'-spirobi[fluorene]-2'-yl)phenanthro[9,10-b]pyrazine?
The InChIKey is XIDNENJSLNLUEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H30N2O/c1-3-16-41-34(11-1)35-12-2-4-17-42(35)52-51(41)54-30-48(55-52)33-22-25-39-38-24-21-32(31-23-26-50-43(27-31)40-15-7-10-20-49(40)56-50)28-46(38)53(47(39)29-33)44-18-8-5-13-36(44)37-14-6-9-19-45(37)53/h1-30H.
What are the key properties of 3-(7'-dibenzofuran-2-yl-9,9'-spirobi[fluorene]-2'-yl)phenanthro[9,10-b]pyrazine?
3-(7'-dibenzofuran-2-yl-9,9'-spirobi[fluorene]-2'-yl)phenanthro[9,10-b]pyrazine has a molecular weight of 710.84 g/mol, XLogP of 13.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7'-dibenzofuran-2-yl-9,9'-spirobi[fluorene]-2'-yl)phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 58410256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).