4-(6H-phenalen-2-yl)-6-phenyl-2-(2-spiro[10H-anthracene-9,9'-fluorene]-2-ylphenyl)pyrimidine

C55H36N2 — CID 155443285

IUPAC4-(6H-phenalen-2-yl)-6-phenyl-2-(2-spiro[10H-anthracene-9,9'-fluorene]-2-ylphenyl)pyrimidine
SMILESC1=Cc2cc(-c3cc(-c4ccccc4)nc(-c4ccccc4-c4ccc5c(c4)C4(c6ccccc6C5)c5ccccc5-c5ccccc54)n3)cc3cccc(c23)C1
InChIInChI=1S/C55H36N2/c1-2-14-35(15-3-1)51-34-52(42-31-40-19-12-17-36-18-13-20-41(32-42)53(36)40)57-54(56-51)46-24-6-5-21-43(46)37-28-29-39-30-38-16-4-9-25-47(38)55(50(39)33-37)48-26-10-7-22-44(48)45-23-8-11-27-49(45)55/h1-17,19-29,31-34H,18,30H2
InChIKeyXUSUYSCEXAPXRX-UHFFFAOYSA-N
MW724.91 g/mol
LogP13.13
Rot. Bonds4

About 4-(6H-phenalen-2-yl)-6-phenyl-2-(2-spiro[10H-anthracene-9,9'-fluorene]-2-ylphenyl)pyrimidine

4-(6H-phenalen-2-yl)-6-phenyl-2-(2-spiro[10H-anthracene-9,9'-fluorene]-2-ylphenyl)pyrimidine (PubChem CID 155443285) has the molecular formula C55H36N2 and a molecular weight of 724.91 g/mol. Its IUPAC name is 4-(6H-phenalen-2-yl)-6-phenyl-2-(2-spiro[10H-anthracene-9,9'-fluorene]-2-ylphenyl)pyrimidine.

Molecular Properties

Compound Name4-(6H-phenalen-2-yl)-6-phenyl-2-(2-spiro[10H-anthracene-9,9'-fluorene]-2-ylphenyl)pyrimidine
PubChem CID155443285
Molecular FormulaC55H36N2
Molecular Weight724.91 g/mol
Exact Mass724.29
IUPAC Name4-(6H-phenalen-2-yl)-6-phenyl-2-(2-spiro[10H-anthracene-9,9'-fluorene]-2-ylphenyl)pyrimidine
SMILESC1=Cc2cc(-c3cc(-c4ccccc4)nc(-c4ccccc4-c4ccc5c(c4)C4(c6ccccc6C5)c5ccccc5-c5ccccc54)n3)cc3cccc(c23)C1
InChIInChI=1S/C55H36N2/c1-2-14-35(15-3-1)51-34-52(42-31-40-19-12-17-36-18-13-20-41(32-42)53(36)40)57-54(56-51)46-24-6-5-21-43(46)37-28-29-39-30-38-16-4-9-25-47(38)55(50(39)33-37)48-26-10-7-22-44(48)45-23-8-11-27-49(45)55/h1-17,19-29,31-34H,18,30H2
InChIKeyXUSUYSCEXAPXRX-UHFFFAOYSA-N
XLogP13.13
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.91
LogP ≤ 513.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(6H-phenalen-2-yl)-6-phenyl-2-(2-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine
CID 140947344
2-[3-[6'-[3-[6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]spiro[fluorene-9,9'-xanthene]-3'-yl]phenyl]-4-(6H-phenalen-2-yl)-6-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine
CID 166710589
2-(6H-phenalen-2-yl)-4-phenyl-6-spiro[benzo[b]fluorene-11,9'-fluorene]-2'-yl-1,4-dihydro-1,3,5-triazine
CID 163999100
2-(6H-phenalen-2-yl)-4-[4-[6'-[4-[4-phenanthren-2-yl-6-(4-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[fluorene-9,9'-xanthene]-3'-yl]phenyl]-6-phenyl-1,3,5-triazine
CID 146342991
7'-[4-(6H-phenalen-2-yl)-6-phenylpyrimidin-2-yl]spiro[cyclopentane-1,9'-xanthene]-4'-carbonitrile
CID 163473459
4-phenyl-2-(2-phenylphenyl)-6-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]-4-ylpyrimidine
CID 153287780
2-(6H-phenalen-2-yl)-4-phenyl-6-spiro[1,2-dihydroxanthene-9,9'-fluorene]-4-yl-1,3,5-triazine
CID 130379805
2,4-bis(3-phenylphenyl)-6-(3-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyrimidine;4-(4-dibenzofuran-4-ylphenyl)-2-phenyl-6-(3-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyrimidine;4-(9,9-dimethylfluoren-2-yl)-2-phenyl-6-(3-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyrimidine;2,4-diphenyl-6-(2-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyrimidine;4-(6H-phenalen-2-yl)-2-phenyl-6-(3-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyrimidine;4-phenanthren-2-yl-2-phenyl-6-(3-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyrimidine
CID 161321502
2-(9,9-dimethylthioxanthen-3-yl)-4-(6H-phenalen-2-yl)-6-phenyl-1,3,5-triazine
CID 163714650
2,4-bis(3-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-4'-ylpyrimidine;4-(4-dibenzofuran-4-ylphenyl)-2-phenyl-6-spiro[fluorene-9,9'-xanthene]-4'-ylpyrimidine;4-(9,9-dimethylfluoren-2-yl)-2-phenyl-6-spiro[fluorene-9,9'-xanthene]-4'-ylpyrimidine;2,4-diphenyl-6-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)pyrimidine;4-(6H-phenalen-2-yl)-2-phenyl-6-spiro[fluorene-9,9'-xanthene]-4'-ylpyrimidine;4-phenanthren-2-yl-2-phenyl-6-spiro[fluorene-9,9'-xanthene]-4'-ylpyrimidine
CID 160597511
2-(2-phenylphenyl)-4-(3-phenylphenyl)-6-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-10'-ylpyrimidine
CID 153288085
2-[2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)phenyl]-4-phenyl-6-(2-phenylphenyl)pyrimidine
CID 146495558

Frequently Asked Questions

What is the IUPAC name of 4-(6H-phenalen-2-yl)-6-phenyl-2-(2-spiro[10H-anthracene-9,9'-fluorene]-2-ylphenyl)pyrimidine?
The IUPAC name of 4-(6H-phenalen-2-yl)-6-phenyl-2-(2-spiro[10H-anthracene-9,9'-fluorene]-2-ylphenyl)pyrimidine (CID 155443285) is 4-(6H-phenalen-2-yl)-6-phenyl-2-(2-spiro[10H-anthracene-9,9'-fluorene]-2-ylphenyl)pyrimidine.
What is the SMILES notation for 4-(6H-phenalen-2-yl)-6-phenyl-2-(2-spiro[10H-anthracene-9,9'-fluorene]-2-ylphenyl)pyrimidine?
The canonical SMILES for 4-(6H-phenalen-2-yl)-6-phenyl-2-(2-spiro[10H-anthracene-9,9'-fluorene]-2-ylphenyl)pyrimidine is C1=Cc2cc(-c3cc(-c4ccccc4)nc(-c4ccccc4-c4ccc5c(c4)C4(c6ccccc6C5)c5ccccc5-c5ccccc54)n3)cc3cccc(c23)C1.
What is the InChIKey of 4-(6H-phenalen-2-yl)-6-phenyl-2-(2-spiro[10H-anthracene-9,9'-fluorene]-2-ylphenyl)pyrimidine?
The InChIKey is XUSUYSCEXAPXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H36N2/c1-2-14-35(15-3-1)51-34-52(42-31-40-19-12-17-36-18-13-20-41(32-42)53(36)40)57-54(56-51)46-24-6-5-21-43(46)37-28-29-39-30-38-16-4-9-25-47(38)55(50(39)33-37)48-26-10-7-22-44(48)45-23-8-11-27-49(45)55/h1-17,19-29,31-34H,18,30H2.
What are the key properties of 4-(6H-phenalen-2-yl)-6-phenyl-2-(2-spiro[10H-anthracene-9,9'-fluorene]-2-ylphenyl)pyrimidine?
4-(6H-phenalen-2-yl)-6-phenyl-2-(2-spiro[10H-anthracene-9,9'-fluorene]-2-ylphenyl)pyrimidine has a molecular weight of 724.91 g/mol, XLogP of 13.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6H-phenalen-2-yl)-6-phenyl-2-(2-spiro[10H-anthracene-9,9'-fluorene]-2-ylphenyl)pyrimidine is sourced from PubChem (CID 155443285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).