2-[2'-(1,7-phenanthrolin-2-yl)spiro[fluorene-9,9'-xanthene]-2-yl]-1,7-phenanthroline

C49H28N4O — CID 59096366

IUPAC2-[2'-(1,7-phenanthrolin-2-yl)spiro[fluorene-9,9'-xanthene]-2-yl]-1,7-phenanthroline
SMILESc1ccc2c(c1)Oc1ccc(-c3ccc4ccc5ncccc5c4n3)cc1C21c2ccccc2-c2ccc(-c3ccc4ccc5ncccc5c4n3)cc21
InChIInChI=1S/C49H28N4O/c1-2-10-37-33(7-1)34-19-13-31(41-20-14-29-16-22-43-35(47(29)52-41)8-5-25-50-43)27-39(34)49(37)38-11-3-4-12-45(38)54-46-24-18-32(28-40(46)49)42-21-15-30-17-23-44-36(48(30)53-42)9-6-26-51-44/h1-28H
InChIKeyULWYCZIXJOGRMF-UHFFFAOYSA-N
MW688.79 g/mol
LogP11.68
Rot. Bonds2

About 2-[2'-(1,7-phenanthrolin-2-yl)spiro[fluorene-9,9'-xanthene]-2-yl]-1,7-phenanthroline

2-[2'-(1,7-phenanthrolin-2-yl)spiro[fluorene-9,9'-xanthene]-2-yl]-1,7-phenanthroline (PubChem CID 59096366) has the molecular formula C49H28N4O and a molecular weight of 688.79 g/mol. Its IUPAC name is 2-[2'-(1,7-phenanthrolin-2-yl)spiro[fluorene-9,9'-xanthene]-2-yl]-1,7-phenanthroline.

Molecular Properties

Compound Name2-[2'-(1,7-phenanthrolin-2-yl)spiro[fluorene-9,9'-xanthene]-2-yl]-1,7-phenanthroline
PubChem CID59096366
Molecular FormulaC49H28N4O
Molecular Weight688.79 g/mol
Exact Mass688.23
IUPAC Name2-[2'-(1,7-phenanthrolin-2-yl)spiro[fluorene-9,9'-xanthene]-2-yl]-1,7-phenanthroline
SMILESc1ccc2c(c1)Oc1ccc(-c3ccc4ccc5ncccc5c4n3)cc1C21c2ccccc2-c2ccc(-c3ccc4ccc5ncccc5c4n3)cc21
InChIInChI=1S/C49H28N4O/c1-2-10-37-33(7-1)34-19-13-31(41-20-14-29-16-22-43-35(47(29)52-41)8-5-25-50-43)27-39(34)49(37)38-11-3-4-12-45(38)54-46-24-18-32(28-40(46)49)42-21-15-30-17-23-44-36(48(30)53-42)9-6-26-51-44/h1-28H
InChIKeyULWYCZIXJOGRMF-UHFFFAOYSA-N
XLogP11.68
TPSA60.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.79
LogP ≤ 511.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'-(1,7-phenanthrolin-2-yl)spiro[fluorene-9,9'-xanthene]-2-yl]-1,7-phenanthroline?
The IUPAC name of 2-[2'-(1,7-phenanthrolin-2-yl)spiro[fluorene-9,9'-xanthene]-2-yl]-1,7-phenanthroline (CID 59096366) is 2-[2'-(1,7-phenanthrolin-2-yl)spiro[fluorene-9,9'-xanthene]-2-yl]-1,7-phenanthroline.
What is the SMILES notation for 2-[2'-(1,7-phenanthrolin-2-yl)spiro[fluorene-9,9'-xanthene]-2-yl]-1,7-phenanthroline?
The canonical SMILES for 2-[2'-(1,7-phenanthrolin-2-yl)spiro[fluorene-9,9'-xanthene]-2-yl]-1,7-phenanthroline is c1ccc2c(c1)Oc1ccc(-c3ccc4ccc5ncccc5c4n3)cc1C21c2ccccc2-c2ccc(-c3ccc4ccc5ncccc5c4n3)cc21.
What is the InChIKey of 2-[2'-(1,7-phenanthrolin-2-yl)spiro[fluorene-9,9'-xanthene]-2-yl]-1,7-phenanthroline?
The InChIKey is ULWYCZIXJOGRMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H28N4O/c1-2-10-37-33(7-1)34-19-13-31(41-20-14-29-16-22-43-35(47(29)52-41)8-5-25-50-43)27-39(34)49(37)38-11-3-4-12-45(38)54-46-24-18-32(28-40(46)49)42-21-15-30-17-23-44-36(48(30)53-42)9-6-26-51-44/h1-28H.
What are the key properties of 2-[2'-(1,7-phenanthrolin-2-yl)spiro[fluorene-9,9'-xanthene]-2-yl]-1,7-phenanthroline?
2-[2'-(1,7-phenanthrolin-2-yl)spiro[fluorene-9,9'-xanthene]-2-yl]-1,7-phenanthroline has a molecular weight of 688.79 g/mol, XLogP of 11.68, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2'-(1,7-phenanthrolin-2-yl)spiro[fluorene-9,9'-xanthene]-2-yl]-1,7-phenanthroline is sourced from PubChem (CID 59096366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).