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

C55H34N2O — CID 130379891

IUPAC4-phenanthren-2-yl-2-phenyl-6-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)pyrimidine
SMILESc1ccc(-c2nc(-c3ccc(-c4cccc5c4Oc4ccccc4C54c5ccccc5-c5ccccc54)cc3)cc(-c3ccc4c(ccc5ccccc54)c3)n2)cc1
InChIInChI=1S/C55H34N2O/c1-2-14-38(15-3-1)54-56-50(34-51(57-54)40-31-32-42-39(33-40)30-27-35-13-4-5-16-41(35)42)37-28-25-36(26-29-37)43-19-12-23-49-53(43)58-52-24-11-10-22-48(52)55(49)46-20-8-6-17-44(46)45-18-7-9-21-47(45)55/h1-34H
InChIKeyWKTVJLFLRWXXJD-UHFFFAOYSA-N
MW738.89 g/mol
LogP13.92
Rot. Bonds4

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

4-phenanthren-2-yl-2-phenyl-6-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)pyrimidine (PubChem CID 130379891) has the molecular formula C55H34N2O and a molecular weight of 738.89 g/mol. Its IUPAC name is 4-phenanthren-2-yl-2-phenyl-6-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)pyrimidine.

Molecular Properties

Compound Name4-phenanthren-2-yl-2-phenyl-6-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)pyrimidine
PubChem CID130379891
Molecular FormulaC55H34N2O
Molecular Weight738.89 g/mol
Exact Mass738.27
IUPAC Name4-phenanthren-2-yl-2-phenyl-6-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)pyrimidine
SMILESc1ccc(-c2nc(-c3ccc(-c4cccc5c4Oc4ccccc4C54c5ccccc5-c5ccccc54)cc3)cc(-c3ccc4c(ccc5ccccc54)c3)n2)cc1
InChIInChI=1S/C55H34N2O/c1-2-14-38(15-3-1)54-56-50(34-51(57-54)40-31-32-42-39(33-40)30-27-35-13-4-5-16-41(35)42)37-28-25-36(26-29-37)43-19-12-23-49-53(43)58-52-24-11-10-22-48(52)55(49)46-20-8-6-17-44(46)45-18-7-9-21-47(45)55/h1-34H
InChIKeyWKTVJLFLRWXXJD-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-naphthalen-2-yl-2-phenyl-6-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)pyrimidine
CID 140947149
2,4-diphenyl-6-[4-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)phenyl]pyrimidine
CID 137388381
4-(4-naphthalen-1-ylphenyl)-2-phenyl-6-spiro[benzo[c]xanthene-7,9'-fluorene]-10-ylpyrimidine
CID 155054872
2,4-bis(4-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-4'-ylpyrimidine
CID 140947259
4-phenanthren-2-yl-2-phenyl-6-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]pyrimidine
CID 130355554
CID 146184431
CID 146184431
2-phenanthren-2-yl-4-phenyl-6-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,5-triazine
CID 130379619
4,6-bis(4-phenylphenyl)-2-(3-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)pyrimidine
CID 140947301
4-phenyl-6-(3-phenylphenyl)-2-spiro[benzo[c]xanthene-7,9'-fluorene]-10-ylpyrimidine
CID 155054785
4,6-bis(4-phenylphenyl)-2-spiro[fluorene-9,9'-xanthene]-4'-ylpyrimidine;4-naphthalen-2-yl-6-phenyl-2-spiro[fluorene-9,9'-xanthene]-4'-ylpyrimidine;4-phenyl-6-(2-phenylphenyl)-2-spiro[fluorene-9,9'-xanthene]-4'-ylpyrimidine;4-phenyl-6-(3-phenylphenyl)-2-spiro[fluorene-9,9'-xanthene]-4'-ylpyrimidine
CID 158575823
4,6-diphenyl-2-[2-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)phenyl]pyrimidine;4,6-diphenyl-2-[4-(2-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)phenyl]pyrimidine;4-phenyl-6-(3-phenylphenyl)-2-[3-(3-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)phenyl]pyrimidine;4-phenyl-6-(4-phenylphenyl)-2-[3-(3-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)phenyl]pyrimidine
CID 158213395
2-phenyl-4-(3-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-4'-ylpyrimidine
CID 137388535

Frequently Asked Questions

What is the IUPAC name of 4-phenanthren-2-yl-2-phenyl-6-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)pyrimidine?
The IUPAC name of 4-phenanthren-2-yl-2-phenyl-6-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)pyrimidine (CID 130379891) is 4-phenanthren-2-yl-2-phenyl-6-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)pyrimidine.
What is the SMILES notation for 4-phenanthren-2-yl-2-phenyl-6-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)pyrimidine?
The canonical SMILES for 4-phenanthren-2-yl-2-phenyl-6-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)pyrimidine is c1ccc(-c2nc(-c3ccc(-c4cccc5c4Oc4ccccc4C54c5ccccc5-c5ccccc54)cc3)cc(-c3ccc4c(ccc5ccccc54)c3)n2)cc1.
What is the InChIKey of 4-phenanthren-2-yl-2-phenyl-6-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)pyrimidine?
The InChIKey is WKTVJLFLRWXXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H34N2O/c1-2-14-38(15-3-1)54-56-50(34-51(57-54)40-31-32-42-39(33-40)30-27-35-13-4-5-16-41(35)42)37-28-25-36(26-29-37)43-19-12-23-49-53(43)58-52-24-11-10-22-48(52)55(49)46-20-8-6-17-44(46)45-18-7-9-21-47(45)55/h1-34H.
What are the key properties of 4-phenanthren-2-yl-2-phenyl-6-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)pyrimidine?
4-phenanthren-2-yl-2-phenyl-6-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)pyrimidine 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-phenanthren-2-yl-2-phenyl-6-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)pyrimidine is sourced from PubChem (CID 130379891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).