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

C53H30N2S — CID 58410153

IUPAC3-(7'-dibenzothiophen-4-yl-9,9'-spirobi[fluorene]-2'-yl)phenanthro[9,10-b]pyrazine
SMILESc1ccc2c(c1)-c1ccccc1C21c2cc(-c3cnc4c5ccccc5c5ccccc5c4n3)ccc2-c2ccc(-c3cccc4c3sc3ccccc34)cc21
InChIInChI=1S/C53H30N2S/c1-3-17-41-34(12-1)35-13-2-4-18-42(35)51-50(41)54-30-48(55-51)32-25-27-39-38-26-24-31(33-19-11-20-43-40-16-7-10-23-49(40)56-52(33)43)28-46(38)53(47(39)29-32)44-21-8-5-14-36(44)37-15-6-9-22-45(37)53/h1-30H
InChIKeyFFSOAIWUCHVBGB-UHFFFAOYSA-N
MW726.90 g/mol
LogP13.98
Rot. Bonds2

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

3-(7'-dibenzothiophen-4-yl-9,9'-spirobi[fluorene]-2'-yl)phenanthro[9,10-b]pyrazine (PubChem CID 58410153) has the molecular formula C53H30N2S and a molecular weight of 726.90 g/mol. Its IUPAC name is 3-(7'-dibenzothiophen-4-yl-9,9'-spirobi[fluorene]-2'-yl)phenanthro[9,10-b]pyrazine.

Molecular Properties

Compound Name3-(7'-dibenzothiophen-4-yl-9,9'-spirobi[fluorene]-2'-yl)phenanthro[9,10-b]pyrazine
PubChem CID58410153
Molecular FormulaC53H30N2S
Molecular Weight726.90 g/mol
Exact Mass726.21
IUPAC Name3-(7'-dibenzothiophen-4-yl-9,9'-spirobi[fluorene]-2'-yl)phenanthro[9,10-b]pyrazine
SMILESc1ccc2c(c1)-c1ccccc1C21c2cc(-c3cnc4c5ccccc5c5ccccc5c4n3)ccc2-c2ccc(-c3cccc4c3sc3ccccc34)cc21
InChIInChI=1S/C53H30N2S/c1-3-17-41-34(12-1)35-13-2-4-18-42(35)51-50(41)54-30-48(55-51)32-25-27-39-38-26-24-31(33-19-11-20-43-40-16-7-10-23-49(40)56-52(33)43)28-46(38)53(47(39)29-32)44-21-8-5-14-36(44)37-15-6-9-22-45(37)53/h1-30H
InChIKeyFFSOAIWUCHVBGB-UHFFFAOYSA-N
XLogP13.98
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.90
LogP ≤ 513.98
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'-dibenzothiophen-4-yl-9,9'-spirobi[fluorene]-2'-yl)phenanthro[9,10-b]pyrazine?
The IUPAC name of 3-(7'-dibenzothiophen-4-yl-9,9'-spirobi[fluorene]-2'-yl)phenanthro[9,10-b]pyrazine (CID 58410153) is 3-(7'-dibenzothiophen-4-yl-9,9'-spirobi[fluorene]-2'-yl)phenanthro[9,10-b]pyrazine.
What is the SMILES notation for 3-(7'-dibenzothiophen-4-yl-9,9'-spirobi[fluorene]-2'-yl)phenanthro[9,10-b]pyrazine?
The canonical SMILES for 3-(7'-dibenzothiophen-4-yl-9,9'-spirobi[fluorene]-2'-yl)phenanthro[9,10-b]pyrazine is c1ccc2c(c1)-c1ccccc1C21c2cc(-c3cnc4c5ccccc5c5ccccc5c4n3)ccc2-c2ccc(-c3cccc4c3sc3ccccc34)cc21.
What is the InChIKey of 3-(7'-dibenzothiophen-4-yl-9,9'-spirobi[fluorene]-2'-yl)phenanthro[9,10-b]pyrazine?
The InChIKey is FFSOAIWUCHVBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H30N2S/c1-3-17-41-34(12-1)35-13-2-4-18-42(35)51-50(41)54-30-48(55-51)32-25-27-39-38-26-24-31(33-19-11-20-43-40-16-7-10-23-49(40)56-52(33)43)28-46(38)53(47(39)29-32)44-21-8-5-14-36(44)37-15-6-9-22-45(37)53/h1-30H.
What are the key properties of 3-(7'-dibenzothiophen-4-yl-9,9'-spirobi[fluorene]-2'-yl)phenanthro[9,10-b]pyrazine?
3-(7'-dibenzothiophen-4-yl-9,9'-spirobi[fluorene]-2'-yl)phenanthro[9,10-b]pyrazine has a molecular weight of 726.90 g/mol, XLogP of 13.98, 2 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'-spirobi[fluorene]-2'-yl)phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 58410153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).