4-(3-cyclohexa-1,3-dien-1-ylphenyl)-6-(3-phenylphenyl)-2-spiro[3,4-dihydrofluorene-9,9'-xanthene]-2'-ylpyrimidine

C53H38N2O — CID 137391754

IUPAC4-(3-cyclohexa-1,3-dien-1-ylphenyl)-6-(3-phenylphenyl)-2-spiro[3,4-dihydrofluorene-9,9'-xanthene]-2'-ylpyrimidine
SMILESC1=CCCC(c2cccc(-c3cc(-c4cccc(-c5ccccc5)c4)nc(-c4ccc5c(c4)C4(C6=C(CCC=C6)c6ccccc64)c4ccccc4O5)n3)c2)=C1
InChIInChI=1S/C53H38N2O/c1-3-15-35(16-4-1)37-19-13-21-39(31-37)48-34-49(40-22-14-20-38(32-40)36-17-5-2-6-18-36)55-52(54-48)41-29-30-51-47(33-41)53(46-27-11-12-28-50(46)56-51)44-25-9-7-23-42(44)43-24-8-10-26-45(43)53/h1-5,7,9-17,19-23,25-34H,6,8,18,24H2
InChIKeyLKVZRGFJOCXIIL-UHFFFAOYSA-N
MW718.90 g/mol
LogP13.44
Rot. Bonds5

About 4-(3-cyclohexa-1,3-dien-1-ylphenyl)-6-(3-phenylphenyl)-2-spiro[3,4-dihydrofluorene-9,9'-xanthene]-2'-ylpyrimidine

4-(3-cyclohexa-1,3-dien-1-ylphenyl)-6-(3-phenylphenyl)-2-spiro[3,4-dihydrofluorene-9,9'-xanthene]-2'-ylpyrimidine (PubChem CID 137391754) has the molecular formula C53H38N2O and a molecular weight of 718.90 g/mol. Its IUPAC name is 4-(3-cyclohexa-1,3-dien-1-ylphenyl)-6-(3-phenylphenyl)-2-spiro[3,4-dihydrofluorene-9,9'-xanthene]-2'-ylpyrimidine.

Molecular Properties

Compound Name4-(3-cyclohexa-1,3-dien-1-ylphenyl)-6-(3-phenylphenyl)-2-spiro[3,4-dihydrofluorene-9,9'-xanthene]-2'-ylpyrimidine
PubChem CID137391754
Molecular FormulaC53H38N2O
Molecular Weight718.90 g/mol
Exact Mass718.30
IUPAC Name4-(3-cyclohexa-1,3-dien-1-ylphenyl)-6-(3-phenylphenyl)-2-spiro[3,4-dihydrofluorene-9,9'-xanthene]-2'-ylpyrimidine
SMILESC1=CCCC(c2cccc(-c3cc(-c4cccc(-c5ccccc5)c4)nc(-c4ccc5c(c4)C4(C6=C(CCC=C6)c6ccccc64)c4ccccc4O5)n3)c2)=C1
InChIInChI=1S/C53H38N2O/c1-3-15-35(16-4-1)37-19-13-21-39(31-37)48-34-49(40-22-14-20-38(32-40)36-17-5-2-6-18-36)55-52(54-48)41-29-30-51-47(33-41)53(46-27-11-12-28-50(46)56-51)44-25-9-7-23-42(44)43-24-8-10-26-45(43)53/h1-5,7,9-17,19-23,25-34H,6,8,18,24H2
InChIKeyLKVZRGFJOCXIIL-UHFFFAOYSA-N
XLogP13.44
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.90
LogP ≤ 513.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,4-diphenyl-6-spiro[3,4-dihydrofluorene-9,9'-xanthene]-2'-ylpyrimidine
CID 137388685
2,4-bis(3-phenylphenyl)-6-(3-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyrimidine
CID 130378933
4-phenyl-6-(3-phenylphenyl)-2-(3-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyrimidine
CID 140947343
2-phenyl-4-(3-phenylphenyl)-6-[3-(3-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)phenyl]pyrimidine
CID 130380047
4,6-bis(4-phenylphenyl)-2-(3-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyrimidine
CID 140947292
4-phenyl-6-(3-phenylphenyl)-2-(4-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyrimidine
CID 130379969
4-phenyl-6-(3-phenylphenyl)-2-[4-[7'-[3-[4-[6-(4-phenylphenyl)-2-(4-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyrimidin-4-yl]phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-2'-yl]phenyl]pyrimidine
CID 155443385
2-phenyl-4-(3-phenylphenyl)-6-(4-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyrimidine
CID 130379672
2-cyclohexa-1,3-dien-1-yl-4-naphthalen-1-yl-6-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,5-triazine
CID 163502299
4-[3-[4-cyclohexa-1,3-dien-1-yl-6-(9,9-diphenylxanthen-1-yl)-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 163804992
2-[3-[4-(3-methylspiro[3,4-dihydrofluorene-9,9'-xanthene]-4'-yl)phenyl]phenyl]-4,6-diphenylpyrimidine
CID 130379025
2,4-diphenyl-6-(3-spiro[1,2-dihydrofluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine
CID 137389233

Frequently Asked Questions

What is the IUPAC name of 4-(3-cyclohexa-1,3-dien-1-ylphenyl)-6-(3-phenylphenyl)-2-spiro[3,4-dihydrofluorene-9,9'-xanthene]-2'-ylpyrimidine?
The IUPAC name of 4-(3-cyclohexa-1,3-dien-1-ylphenyl)-6-(3-phenylphenyl)-2-spiro[3,4-dihydrofluorene-9,9'-xanthene]-2'-ylpyrimidine (CID 137391754) is 4-(3-cyclohexa-1,3-dien-1-ylphenyl)-6-(3-phenylphenyl)-2-spiro[3,4-dihydrofluorene-9,9'-xanthene]-2'-ylpyrimidine.
What is the SMILES notation for 4-(3-cyclohexa-1,3-dien-1-ylphenyl)-6-(3-phenylphenyl)-2-spiro[3,4-dihydrofluorene-9,9'-xanthene]-2'-ylpyrimidine?
The canonical SMILES for 4-(3-cyclohexa-1,3-dien-1-ylphenyl)-6-(3-phenylphenyl)-2-spiro[3,4-dihydrofluorene-9,9'-xanthene]-2'-ylpyrimidine is C1=CCCC(c2cccc(-c3cc(-c4cccc(-c5ccccc5)c4)nc(-c4ccc5c(c4)C4(C6=C(CCC=C6)c6ccccc64)c4ccccc4O5)n3)c2)=C1.
What is the InChIKey of 4-(3-cyclohexa-1,3-dien-1-ylphenyl)-6-(3-phenylphenyl)-2-spiro[3,4-dihydrofluorene-9,9'-xanthene]-2'-ylpyrimidine?
The InChIKey is LKVZRGFJOCXIIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H38N2O/c1-3-15-35(16-4-1)37-19-13-21-39(31-37)48-34-49(40-22-14-20-38(32-40)36-17-5-2-6-18-36)55-52(54-48)41-29-30-51-47(33-41)53(46-27-11-12-28-50(46)56-51)44-25-9-7-23-42(44)43-24-8-10-26-45(43)53/h1-5,7,9-17,19-23,25-34H,6,8,18,24H2.
What are the key properties of 4-(3-cyclohexa-1,3-dien-1-ylphenyl)-6-(3-phenylphenyl)-2-spiro[3,4-dihydrofluorene-9,9'-xanthene]-2'-ylpyrimidine?
4-(3-cyclohexa-1,3-dien-1-ylphenyl)-6-(3-phenylphenyl)-2-spiro[3,4-dihydrofluorene-9,9'-xanthene]-2'-ylpyrimidine has a molecular weight of 718.90 g/mol, XLogP of 13.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyclohexa-1,3-dien-1-ylphenyl)-6-(3-phenylphenyl)-2-spiro[3,4-dihydrofluorene-9,9'-xanthene]-2'-ylpyrimidine is sourced from PubChem (CID 137391754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).