4-[4-(4-pyridin-2-ylphenyl)-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]-11'-ylpyrimidin-2-yl]benzonitrile

C53H32N4 — CID 130268345

IUPAC4-[4-(4-pyridin-2-ylphenyl)-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]-11'-ylpyrimidin-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2nc(-c3ccc(-c4ccccn4)cc3)cc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc5-4)c4ccccc4-c4ccccc43)n2)cc1
InChIInChI=1S/C53H32N4/c54-33-34-20-22-37(23-21-34)52-56-50(36-26-24-35(25-27-36)49-19-9-10-30-55-49)32-51(57-52)38-28-29-44-40-12-2-1-11-39(40)41-13-3-6-16-45(41)53(48(44)31-38)46-17-7-4-14-42(46)43-15-5-8-18-47(43)53/h1-32H
InChIKeyCITKOWCANPEMPT-UHFFFAOYSA-N
MW724.87 g/mol
LogP12.42
Rot. Bonds4

About 4-[4-(4-pyridin-2-ylphenyl)-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]-11'-ylpyrimidin-2-yl]benzonitrile

4-[4-(4-pyridin-2-ylphenyl)-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]-11'-ylpyrimidin-2-yl]benzonitrile (PubChem CID 130268345) has the molecular formula C53H32N4 and a molecular weight of 724.87 g/mol. Its IUPAC name is 4-[4-(4-pyridin-2-ylphenyl)-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]-11'-ylpyrimidin-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-(4-pyridin-2-ylphenyl)-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]-11'-ylpyrimidin-2-yl]benzonitrile
PubChem CID130268345
Molecular FormulaC53H32N4
Molecular Weight724.87 g/mol
Exact Mass724.26
IUPAC Name4-[4-(4-pyridin-2-ylphenyl)-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]-11'-ylpyrimidin-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2nc(-c3ccc(-c4ccccn4)cc3)cc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc5-4)c4ccccc4-c4ccccc43)n2)cc1
InChIInChI=1S/C53H32N4/c54-33-34-20-22-37(23-21-34)52-56-50(36-26-24-35(25-27-36)49-19-9-10-30-55-49)32-51(57-52)38-28-29-44-40-12-2-1-11-39(40)41-13-3-6-16-45(41)53(48(44)31-38)46-17-7-4-14-42(46)43-15-5-8-18-47(43)53/h1-32H
InChIKeyCITKOWCANPEMPT-UHFFFAOYSA-N
XLogP12.42
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.87
LogP ≤ 512.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[4-(4-pyridin-2-ylphenyl)-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]-11'-ylpyrimidin-2-yl]benzonitrile with MolForge

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Related Compounds

4-[6-(4-pyridin-2-ylphenyl)-2-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]-11'-ylpyrimidin-4-yl]benzonitrile
CID 130268414
2-(4-methylphenyl)-4-(4-pyridin-2-ylphenyl)-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]-11'-ylpyrimidine
CID 130261417
2-(4-phenylphenyl)-4-(4-pyridin-2-ylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)pyrimidine
CID 146631999
4-(4-methylphenyl)-6-(4-pyridin-2-ylphenyl)-2-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]-11'-ylpyrimidine
CID 130260899
4-(2-pyridin-3-yl-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]-11'-ylpyrimidin-4-yl)benzonitrile
CID 130267974
4-phenyl-2-(3-pyridin-2-ylphenyl)-6-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]pyrimidine
CID 167177109
4-[4-[2,6-bis(4-pyridin-2-ylphenyl)pyrimidin-4-yl]fluoranthen-3-yl]benzonitrile
CID 165376421
7'-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9'-spirobi[fluorene]-2'-carbonitrile
CID 162775697
4-[4-(4-pyridin-4-ylphenyl)-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]-11'-yl-1,3,5-triazin-2-yl]benzonitrile
CID 130268503
7-[3-(2,6-diphenylpyrimidin-4-yl)-5-pyridin-2-ylphenyl]-9,9-diphenylfluorene-2-carbonitrile
CID 171422096
4-[4-(4-cyanophenyl)-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'-yl-1,3,5-triazin-2-yl]benzonitrile
CID 130269041
7-[3-(4,6-diphenylpyrimidin-2-yl)-5-pyridin-2-ylphenyl]-9,9-diphenylfluorene-2-carbonitrile
CID 171421517

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-pyridin-2-ylphenyl)-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]-11'-ylpyrimidin-2-yl]benzonitrile?
The IUPAC name of 4-[4-(4-pyridin-2-ylphenyl)-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]-11'-ylpyrimidin-2-yl]benzonitrile (CID 130268345) is 4-[4-(4-pyridin-2-ylphenyl)-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]-11'-ylpyrimidin-2-yl]benzonitrile.
What is the SMILES notation for 4-[4-(4-pyridin-2-ylphenyl)-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]-11'-ylpyrimidin-2-yl]benzonitrile?
The canonical SMILES for 4-[4-(4-pyridin-2-ylphenyl)-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]-11'-ylpyrimidin-2-yl]benzonitrile is N#Cc1ccc(-c2nc(-c3ccc(-c4ccccn4)cc3)cc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc5-4)c4ccccc4-c4ccccc43)n2)cc1.
What is the InChIKey of 4-[4-(4-pyridin-2-ylphenyl)-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]-11'-ylpyrimidin-2-yl]benzonitrile?
The InChIKey is CITKOWCANPEMPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H32N4/c54-33-34-20-22-37(23-21-34)52-56-50(36-26-24-35(25-27-36)49-19-9-10-30-55-49)32-51(57-52)38-28-29-44-40-12-2-1-11-39(40)41-13-3-6-16-45(41)53(48(44)31-38)46-17-7-4-14-42(46)43-15-5-8-18-47(43)53/h1-32H.
What are the key properties of 4-[4-(4-pyridin-2-ylphenyl)-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]-11'-ylpyrimidin-2-yl]benzonitrile?
4-[4-(4-pyridin-2-ylphenyl)-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]-11'-ylpyrimidin-2-yl]benzonitrile has a molecular weight of 724.87 g/mol, XLogP of 12.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-pyridin-2-ylphenyl)-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]-11'-ylpyrimidin-2-yl]benzonitrile is sourced from PubChem (CID 130268345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).