2-[2-(1,10-phenanthrolin-2-yl)spiro[thioxanthene-9,9'-xanthene]-2'-yl]-1,10-phenanthroline

C49H28N4OS — CID 59096361

IUPAC2-[2-(1,10-phenanthrolin-2-yl)spiro[thioxanthene-9,9'-xanthene]-2'-yl]-1,10-phenanthroline
SMILESc1ccc2c(c1)Oc1ccc(-c3ccc4ccc5cccnc5c4n3)cc1C21c2ccccc2Sc2ccc(-c3ccc4ccc5cccnc5c4n3)cc21
InChIInChI=1S/C49H28N4OS/c1-3-11-41-35(9-1)49(37-27-33(19-23-42(37)54-41)39-21-17-31-15-13-29-7-5-25-50-45(29)47(31)52-39)36-10-2-4-12-43(36)55-44-24-20-34(28-38(44)49)40-22-18-32-16-14-30-8-6-26-51-46(30)48(32)53-40/h1-28H
InChIKeyZSTXCDYUDWRKQF-UHFFFAOYSA-N
MW720.86 g/mol
LogP12.17
Rot. Bonds2

About 2-[2-(1,10-phenanthrolin-2-yl)spiro[thioxanthene-9,9'-xanthene]-2'-yl]-1,10-phenanthroline

2-[2-(1,10-phenanthrolin-2-yl)spiro[thioxanthene-9,9'-xanthene]-2'-yl]-1,10-phenanthroline (PubChem CID 59096361) has the molecular formula C49H28N4OS and a molecular weight of 720.86 g/mol. Its IUPAC name is 2-[2-(1,10-phenanthrolin-2-yl)spiro[thioxanthene-9,9'-xanthene]-2'-yl]-1,10-phenanthroline.

Molecular Properties

Compound Name2-[2-(1,10-phenanthrolin-2-yl)spiro[thioxanthene-9,9'-xanthene]-2'-yl]-1,10-phenanthroline
PubChem CID59096361
Molecular FormulaC49H28N4OS
Molecular Weight720.86 g/mol
Exact Mass720.20
IUPAC Name2-[2-(1,10-phenanthrolin-2-yl)spiro[thioxanthene-9,9'-xanthene]-2'-yl]-1,10-phenanthroline
SMILESc1ccc2c(c1)Oc1ccc(-c3ccc4ccc5cccnc5c4n3)cc1C21c2ccccc2Sc2ccc(-c3ccc4ccc5cccnc5c4n3)cc21
InChIInChI=1S/C49H28N4OS/c1-3-11-41-35(9-1)49(37-27-33(19-23-42(37)54-41)39-21-17-31-15-13-29-7-5-25-50-45(29)47(31)52-39)36-10-2-4-12-43(36)55-44-24-20-34(28-38(44)49)40-22-18-32-16-14-30-8-6-26-51-46(30)48(32)53-40/h1-28H
InChIKeyZSTXCDYUDWRKQF-UHFFFAOYSA-N
XLogP12.17
TPSA60.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.86
LogP ≤ 512.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-[2-(1,10-phenanthrolin-2-yl)spiro[thioxanthene-9,9'-xanthene]-2'-yl]-1,10-phenanthroline?
The IUPAC name of 2-[2-(1,10-phenanthrolin-2-yl)spiro[thioxanthene-9,9'-xanthene]-2'-yl]-1,10-phenanthroline (CID 59096361) is 2-[2-(1,10-phenanthrolin-2-yl)spiro[thioxanthene-9,9'-xanthene]-2'-yl]-1,10-phenanthroline.
What is the SMILES notation for 2-[2-(1,10-phenanthrolin-2-yl)spiro[thioxanthene-9,9'-xanthene]-2'-yl]-1,10-phenanthroline?
The canonical SMILES for 2-[2-(1,10-phenanthrolin-2-yl)spiro[thioxanthene-9,9'-xanthene]-2'-yl]-1,10-phenanthroline is c1ccc2c(c1)Oc1ccc(-c3ccc4ccc5cccnc5c4n3)cc1C21c2ccccc2Sc2ccc(-c3ccc4ccc5cccnc5c4n3)cc21.
What is the InChIKey of 2-[2-(1,10-phenanthrolin-2-yl)spiro[thioxanthene-9,9'-xanthene]-2'-yl]-1,10-phenanthroline?
The InChIKey is ZSTXCDYUDWRKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H28N4OS/c1-3-11-41-35(9-1)49(37-27-33(19-23-42(37)54-41)39-21-17-31-15-13-29-7-5-25-50-45(29)47(31)52-39)36-10-2-4-12-43(36)55-44-24-20-34(28-38(44)49)40-22-18-32-16-14-30-8-6-26-51-46(30)48(32)53-40/h1-28H.
What are the key properties of 2-[2-(1,10-phenanthrolin-2-yl)spiro[thioxanthene-9,9'-xanthene]-2'-yl]-1,10-phenanthroline?
2-[2-(1,10-phenanthrolin-2-yl)spiro[thioxanthene-9,9'-xanthene]-2'-yl]-1,10-phenanthroline has a molecular weight of 720.86 g/mol, XLogP of 12.17, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,10-phenanthrolin-2-yl)spiro[thioxanthene-9,9'-xanthene]-2'-yl]-1,10-phenanthroline is sourced from PubChem (CID 59096361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).