4-[2',7,7'-tris(4-cyanophenyl)-9,9'-spirobi[fluorene]-2-yl]benzonitrile

C53H28N4 — CID 59565907

IUPAC4-[2',7,7'-tris(4-cyanophenyl)-9,9'-spirobi[fluorene]-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc3c(c2)C2(c4cc(-c5ccc(C#N)cc5)ccc4-3)c3cc(-c4ccc(C#N)cc4)ccc3-c3ccc(-c4ccc(C#N)cc4)cc32)cc1
InChIInChI=1S/C53H28N4/c54-29-33-1-9-37(10-2-33)41-17-21-45-46-22-18-42(38-11-3-34(30-55)4-12-38)26-50(46)53(49(45)25-41)51-27-43(39-13-5-35(31-56)6-14-39)19-23-47(51)48-24-20-44(28-52(48)53)40-15-7-36(32-57)8-16-40/h1-28H
InChIKeyKBYSBTUGYSREKW-UHFFFAOYSA-N
MW720.84 g/mol
LogP12.18
Rot. Bonds4

About 4-[2',7,7'-tris(4-cyanophenyl)-9,9'-spirobi[fluorene]-2-yl]benzonitrile

4-[2',7,7'-tris(4-cyanophenyl)-9,9'-spirobi[fluorene]-2-yl]benzonitrile (PubChem CID 59565907) has the molecular formula C53H28N4 and a molecular weight of 720.84 g/mol. Its IUPAC name is 4-[2',7,7'-tris(4-cyanophenyl)-9,9'-spirobi[fluorene]-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[2',7,7'-tris(4-cyanophenyl)-9,9'-spirobi[fluorene]-2-yl]benzonitrile
PubChem CID59565907
Molecular FormulaC53H28N4
Molecular Weight720.84 g/mol
Exact Mass720.23
IUPAC Name4-[2',7,7'-tris(4-cyanophenyl)-9,9'-spirobi[fluorene]-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc3c(c2)C2(c4cc(-c5ccc(C#N)cc5)ccc4-3)c3cc(-c4ccc(C#N)cc4)ccc3-c3ccc(-c4ccc(C#N)cc4)cc32)cc1
InChIInChI=1S/C53H28N4/c54-29-33-1-9-37(10-2-33)41-17-21-45-46-22-18-42(38-11-3-34(30-55)4-12-38)26-50(46)53(49(45)25-41)51-27-43(39-13-5-35(31-56)6-14-39)19-23-47(51)48-24-20-44(28-52(48)53)40-15-7-36(32-57)8-16-40/h1-28H
InChIKeyKBYSBTUGYSREKW-UHFFFAOYSA-N
XLogP12.18
TPSA95.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.84
LogP ≤ 512.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7-[4-[7-(4-cyanophenyl)-9,9-dimethylfluoren-2-yl]phenyl]-9,9-dimethylfluorene-2-carbonitrile
CID 170276569
4-(10',10'-dioxospiro[tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene-14,9'-thioxanthene]-11-yl)benzonitrile
CID 134572176
4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-diphenylfluoren-2-yl]benzonitrile
CID 139522997
4-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2-yl]benzonitrile
CID 146362830
2,2',7,7'-tetrakis[4-(4-methylphenyl)phenyl]-9,9'-spirobi[fluorene]
CID 140756930
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
9,9-diphenyl-7-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]fluorene-2-carbonitrile
CID 158885257
7-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-9,9-diphenylfluorene-2-carbonitrile
CID 162776206
2,2',7,7'-tetrakis(4-phenylphenyl)-9,9'-spirobi[fluorene];tetrakis(yttrium)
CID 59968229
4-[7-(4-cyanophenyl)-9,9-dioctylfluoren-2-yl]benzonitrile
CID 102272670
2,7-dimethyl-9,9'-spirobi[fluorene]-2',7'-dicarbonitrile
CID 118408607
4-[4-[5'-(3,5-diphenylphenyl)spiro[fluorene-9,9'-xanthene]-4'-yl]phenyl]benzonitrile
CID 146362644

Frequently Asked Questions

What is the IUPAC name of 4-[2',7,7'-tris(4-cyanophenyl)-9,9'-spirobi[fluorene]-2-yl]benzonitrile?
The IUPAC name of 4-[2',7,7'-tris(4-cyanophenyl)-9,9'-spirobi[fluorene]-2-yl]benzonitrile (CID 59565907) is 4-[2',7,7'-tris(4-cyanophenyl)-9,9'-spirobi[fluorene]-2-yl]benzonitrile.
What is the SMILES notation for 4-[2',7,7'-tris(4-cyanophenyl)-9,9'-spirobi[fluorene]-2-yl]benzonitrile?
The canonical SMILES for 4-[2',7,7'-tris(4-cyanophenyl)-9,9'-spirobi[fluorene]-2-yl]benzonitrile is N#Cc1ccc(-c2ccc3c(c2)C2(c4cc(-c5ccc(C#N)cc5)ccc4-3)c3cc(-c4ccc(C#N)cc4)ccc3-c3ccc(-c4ccc(C#N)cc4)cc32)cc1.
What is the InChIKey of 4-[2',7,7'-tris(4-cyanophenyl)-9,9'-spirobi[fluorene]-2-yl]benzonitrile?
The InChIKey is KBYSBTUGYSREKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H28N4/c54-29-33-1-9-37(10-2-33)41-17-21-45-46-22-18-42(38-11-3-34(30-55)4-12-38)26-50(46)53(49(45)25-41)51-27-43(39-13-5-35(31-56)6-14-39)19-23-47(51)48-24-20-44(28-52(48)53)40-15-7-36(32-57)8-16-40/h1-28H.
What are the key properties of 4-[2',7,7'-tris(4-cyanophenyl)-9,9'-spirobi[fluorene]-2-yl]benzonitrile?
4-[2',7,7'-tris(4-cyanophenyl)-9,9'-spirobi[fluorene]-2-yl]benzonitrile has a molecular weight of 720.84 g/mol, XLogP of 12.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2',7,7'-tris(4-cyanophenyl)-9,9'-spirobi[fluorene]-2-yl]benzonitrile is sourced from PubChem (CID 59565907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).