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

C43H26N2O — CID 130379039

IUPAC2-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,10-phenanthroline
SMILESc1ccc2c(c1)Oc1c(-c3ccc(-c4ccc5ccc6cccnc6c5n4)cc3)cccc1C21c2ccccc2-c2ccccc21
InChIInChI=1S/C43H26N2O/c1-3-13-34-32(10-1)33-11-2-4-14-35(33)43(34)36-15-5-6-17-39(36)46-42-31(12-7-16-37(42)43)27-18-20-28(21-19-27)38-25-24-30-23-22-29-9-8-26-44-40(29)41(30)45-38/h1-26H
InChIKeyBQCOJRWVMRCBPX-UHFFFAOYSA-N
MW586.69 g/mol
LogP10.59
Rot. Bonds2

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

2-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,10-phenanthroline (PubChem CID 130379039) has the molecular formula C43H26N2O and a molecular weight of 586.69 g/mol. Its IUPAC name is 2-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,10-phenanthroline.

Molecular Properties

Compound Name2-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,10-phenanthroline
PubChem CID130379039
Molecular FormulaC43H26N2O
Molecular Weight586.69 g/mol
Exact Mass586.20
IUPAC Name2-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,10-phenanthroline
SMILESc1ccc2c(c1)Oc1c(-c3ccc(-c4ccc5ccc6cccnc6c5n4)cc3)cccc1C21c2ccccc2-c2ccccc21
InChIInChI=1S/C43H26N2O/c1-3-13-34-32(10-1)33-11-2-4-14-35(33)43(34)36-15-5-6-17-39(36)46-42-31(12-7-16-37(42)43)27-18-20-28(21-19-27)38-25-24-30-23-22-29-9-8-26-44-40(29)41(30)45-38/h1-26H
InChIKeyBQCOJRWVMRCBPX-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-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,10-phenanthroline?
The IUPAC name of 2-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,10-phenanthroline (CID 130379039) is 2-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,10-phenanthroline.
What is the SMILES notation for 2-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,10-phenanthroline?
The canonical SMILES for 2-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,10-phenanthroline is c1ccc2c(c1)Oc1c(-c3ccc(-c4ccc5ccc6cccnc6c5n4)cc3)cccc1C21c2ccccc2-c2ccccc21.
What is the InChIKey of 2-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,10-phenanthroline?
The InChIKey is BQCOJRWVMRCBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H26N2O/c1-3-13-34-32(10-1)33-11-2-4-14-35(33)43(34)36-15-5-6-17-39(36)46-42-31(12-7-16-37(42)43)27-18-20-28(21-19-27)38-25-24-30-23-22-29-9-8-26-44-40(29)41(30)45-38/h1-26H.
What are the key properties of 2-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,10-phenanthroline?
2-(4-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-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,10-phenanthroline is sourced from PubChem (CID 130379039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).