2-(3-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,10-phenanthroline

C43H26N2O — CID 137391678

IUPAC2-(3-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,10-phenanthroline
SMILESc1cc(-c2ccc3ccc4cccnc4c3n2)cc(-c2cccc3c2Oc2ccccc2C32c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C43H26N2O/c1-3-16-34-32(13-1)33-14-2-4-17-35(33)43(34)36-18-5-6-20-39(36)46-42-31(15-8-19-37(42)43)29-10-7-11-30(26-29)38-24-23-28-22-21-27-12-9-25-44-40(27)41(28)45-38/h1-26H
InChIKeyWIJSSQXHRPWPRF-UHFFFAOYSA-N
MW586.69 g/mol
LogP10.59
Rot. Bonds2

About 2-(3-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,10-phenanthroline

2-(3-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,10-phenanthroline (PubChem CID 137391678) has the molecular formula C43H26N2O and a molecular weight of 586.69 g/mol. Its IUPAC name is 2-(3-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,10-phenanthroline.

Molecular Properties

Compound Name2-(3-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,10-phenanthroline
PubChem CID137391678
Molecular FormulaC43H26N2O
Molecular Weight586.69 g/mol
Exact Mass586.20
IUPAC Name2-(3-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,10-phenanthroline
SMILESc1cc(-c2ccc3ccc4cccnc4c3n2)cc(-c2cccc3c2Oc2ccccc2C32c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C43H26N2O/c1-3-16-34-32(13-1)33-14-2-4-17-35(33)43(34)36-18-5-6-20-39(36)46-42-31(15-8-19-37(42)43)29-10-7-11-30(26-29)38-24-23-28-22-21-27-12-9-25-44-40(27)41(28)45-38/h1-26H
InChIKeyWIJSSQXHRPWPRF-UHFFFAOYSA-N
XLogP10.59
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.69
LogP ≤ 510.59
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 2-(3-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,10-phenanthroline?
The IUPAC name of 2-(3-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,10-phenanthroline (CID 137391678) is 2-(3-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,10-phenanthroline.
What is the SMILES notation for 2-(3-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,10-phenanthroline?
The canonical SMILES for 2-(3-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,10-phenanthroline is c1cc(-c2ccc3ccc4cccnc4c3n2)cc(-c2cccc3c2Oc2ccccc2C32c3ccccc3-c3ccccc32)c1.
What is the InChIKey of 2-(3-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,10-phenanthroline?
The InChIKey is WIJSSQXHRPWPRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H26N2O/c1-3-16-34-32(13-1)33-14-2-4-17-35(33)43(34)36-18-5-6-20-39(36)46-42-31(15-8-19-37(42)43)29-10-7-11-30(26-29)38-24-23-28-22-21-27-12-9-25-44-40(27)41(28)45-38/h1-26H.
What are the key properties of 2-(3-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,10-phenanthroline?
2-(3-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,10-phenanthroline has a molecular weight of 586.69 g/mol, XLogP of 10.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,10-phenanthroline is sourced from PubChem (CID 137391678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).