4-(4-phenanthren-9-ylphenyl)-2-phenyl-6-spiro[fluorene-9,9'-xanthene]-4-ylpyrimidine

C55H34N2O — CID 161372261

IUPAC4-(4-phenanthren-9-ylphenyl)-2-phenyl-6-spiro[fluorene-9,9'-xanthene]-4-ylpyrimidine
SMILESc1ccc(-c2nc(-c3ccc(-c4cc5ccccc5c5ccccc45)cc3)cc(-c3cccc4c3-c3ccccc3C43c4ccccc4Oc4ccccc43)n2)cc1
InChIInChI=1S/C55H34N2O/c1-2-15-37(16-3-1)54-56-49(36-31-29-35(30-32-36)44-33-38-17-4-5-18-39(38)40-19-6-7-20-41(40)44)34-50(57-54)43-22-14-26-48-53(43)42-21-8-9-23-45(42)55(48)46-24-10-12-27-51(46)58-52-28-13-11-25-47(52)55/h1-34H
InChIKeyJBWPLPCTHCMUDP-UHFFFAOYSA-N
MW738.89 g/mol
LogP13.92
Rot. Bonds4

About 4-(4-phenanthren-9-ylphenyl)-2-phenyl-6-spiro[fluorene-9,9'-xanthene]-4-ylpyrimidine

4-(4-phenanthren-9-ylphenyl)-2-phenyl-6-spiro[fluorene-9,9'-xanthene]-4-ylpyrimidine (PubChem CID 161372261) has the molecular formula C55H34N2O and a molecular weight of 738.89 g/mol. Its IUPAC name is 4-(4-phenanthren-9-ylphenyl)-2-phenyl-6-spiro[fluorene-9,9'-xanthene]-4-ylpyrimidine.

Molecular Properties

Compound Name4-(4-phenanthren-9-ylphenyl)-2-phenyl-6-spiro[fluorene-9,9'-xanthene]-4-ylpyrimidine
PubChem CID161372261
Molecular FormulaC55H34N2O
Molecular Weight738.89 g/mol
Exact Mass738.27
IUPAC Name4-(4-phenanthren-9-ylphenyl)-2-phenyl-6-spiro[fluorene-9,9'-xanthene]-4-ylpyrimidine
SMILESc1ccc(-c2nc(-c3ccc(-c4cc5ccccc5c5ccccc45)cc3)cc(-c3cccc4c3-c3ccccc3C43c4ccccc4Oc4ccccc43)n2)cc1
InChIInChI=1S/C55H34N2O/c1-2-15-37(16-3-1)54-56-49(36-31-29-35(30-32-36)44-33-38-17-4-5-18-39(38)40-19-6-7-20-41(40)44)34-50(57-54)43-22-14-26-48-53(43)42-21-8-9-23-45(42)55(48)46-24-10-12-27-51(46)58-52-28-13-11-25-47(52)55/h1-34H
InChIKeyJBWPLPCTHCMUDP-UHFFFAOYSA-N
XLogP13.92
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.89
LogP ≤ 513.92
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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Related Compounds

4-phenyl-2-(3-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-4-ylpyrimidine
CID 146661051
4-phenyl-2-(4-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-4-ylpyrimidine;2-(4-phenylphenyl)-4-spiro[fluorene-9,9'-xanthene]-4-ylquinazoline;4-(4-phenylphenyl)-2-spiro[fluorene-9,9'-xanthene]-4-ylquinazoline
CID 159835450
2-phenyl-4-(4-phenylphenyl)-6-(4-spiro[fluorene-9,9'-xanthene]-4-ylphenyl)-1,3,5-triazine
CID 146326888
2-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4-yl]-4,6-diphenyl-1,3,5-triazine
CID 153297864
4-phenanthren-2-yl-2-phenyl-6-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]pyrimidine
CID 130355554
4-(4-naphthalen-2-ylphenyl)-6-phenyl-2-spiro[fluorene-9,9'-xanthene]-4-ylpyrimidine
CID 158505780
4-phenanthren-2-yl-2-phenyl-6-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)pyrimidine
CID 130379891
2-(6-phenanthren-3-ylspiro[fluorene-9,9'-xanthene]-4-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine;2-(6-phenanthren-9-ylspiro[fluorene-9,9'-xanthene]-3-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;2-(7-phenanthren-3-ylspiro[fluorene-9,9'-xanthene]-4-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 160916679
2-phenyl-4-(4-phenylnaphthalen-1-yl)-6-spiro[fluorene-9,9'-xanthene]-2'-ylpyrimidine
CID 137388687
2-phenyl-4-(4-phenylnaphthalen-1-yl)-6-(3-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyrimidine
CID 140947377
4,6-diphenyl-2-(4-spiro[fluorene-9,9'-xanthene]-1'-ylphenyl)pyrimidine
CID 166737824
2,4-diphenyl-6-spiro[fluorene-9,9'-xanthene]-2-ylpyrimidine
CID 139306316

Frequently Asked Questions

What is the IUPAC name of 4-(4-phenanthren-9-ylphenyl)-2-phenyl-6-spiro[fluorene-9,9'-xanthene]-4-ylpyrimidine?
The IUPAC name of 4-(4-phenanthren-9-ylphenyl)-2-phenyl-6-spiro[fluorene-9,9'-xanthene]-4-ylpyrimidine (CID 161372261) is 4-(4-phenanthren-9-ylphenyl)-2-phenyl-6-spiro[fluorene-9,9'-xanthene]-4-ylpyrimidine.
What is the SMILES notation for 4-(4-phenanthren-9-ylphenyl)-2-phenyl-6-spiro[fluorene-9,9'-xanthene]-4-ylpyrimidine?
The canonical SMILES for 4-(4-phenanthren-9-ylphenyl)-2-phenyl-6-spiro[fluorene-9,9'-xanthene]-4-ylpyrimidine is c1ccc(-c2nc(-c3ccc(-c4cc5ccccc5c5ccccc45)cc3)cc(-c3cccc4c3-c3ccccc3C43c4ccccc4Oc4ccccc43)n2)cc1.
What is the InChIKey of 4-(4-phenanthren-9-ylphenyl)-2-phenyl-6-spiro[fluorene-9,9'-xanthene]-4-ylpyrimidine?
The InChIKey is JBWPLPCTHCMUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H34N2O/c1-2-15-37(16-3-1)54-56-49(36-31-29-35(30-32-36)44-33-38-17-4-5-18-39(38)40-19-6-7-20-41(40)44)34-50(57-54)43-22-14-26-48-53(43)42-21-8-9-23-45(42)55(48)46-24-10-12-27-51(46)58-52-28-13-11-25-47(52)55/h1-34H.
What are the key properties of 4-(4-phenanthren-9-ylphenyl)-2-phenyl-6-spiro[fluorene-9,9'-xanthene]-4-ylpyrimidine?
4-(4-phenanthren-9-ylphenyl)-2-phenyl-6-spiro[fluorene-9,9'-xanthene]-4-ylpyrimidine has a molecular weight of 738.89 g/mol, XLogP of 13.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-phenanthren-9-ylphenyl)-2-phenyl-6-spiro[fluorene-9,9'-xanthene]-4-ylpyrimidine is sourced from PubChem (CID 161372261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).