4-[6-[7'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-2'-yl]-3-pyridinyl]benzonitrile

C52H31N5O — CID 167178343

IUPAC4-[6-[7'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-2'-yl]-3-pyridinyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(-c3ccc4c(c3)C3(c5cc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)ccc5O4)c4ccccc4-c4ccccc43)nc2)cc1
InChIInChI=1S/C52H31N5O/c53-31-33-19-21-34(22-20-33)39-23-26-46(54-32-39)37-24-27-47-44(29-37)52(42-17-9-7-15-40(42)41-16-8-10-18-43(41)52)45-30-38(25-28-48(45)58-47)51-56-49(35-11-3-1-4-12-35)55-50(57-51)36-13-5-2-6-14-36/h1-30,32H
InChIKeyXEDSWWXYCPROOT-UHFFFAOYSA-N
MW741.85 g/mol
LogP11.94
Rot. Bonds5

About 4-[6-[7'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-2'-yl]-3-pyridinyl]benzonitrile

4-[6-[7'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-2'-yl]-3-pyridinyl]benzonitrile (PubChem CID 167178343) has the molecular formula C52H31N5O and a molecular weight of 741.85 g/mol. Its IUPAC name is 4-[6-[7'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-2'-yl]-3-pyridinyl]benzonitrile.

Molecular Properties

Compound Name4-[6-[7'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-2'-yl]-3-pyridinyl]benzonitrile
PubChem CID167178343
Molecular FormulaC52H31N5O
Molecular Weight741.85 g/mol
Exact Mass741.25
IUPAC Name4-[6-[7'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-2'-yl]-3-pyridinyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(-c3ccc4c(c3)C3(c5cc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)ccc5O4)c4ccccc4-c4ccccc43)nc2)cc1
InChIInChI=1S/C52H31N5O/c53-31-33-19-21-34(22-20-33)39-23-26-46(54-32-39)37-24-27-47-44(29-37)52(42-17-9-7-15-40(42)41-16-8-10-18-43(41)52)45-30-38(25-28-48(45)58-47)51-56-49(35-11-3-1-4-12-35)55-50(57-51)36-13-5-2-6-14-36/h1-30,32H
InChIKeyXEDSWWXYCPROOT-UHFFFAOYSA-N
XLogP11.94
TPSA84.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.85
LogP ≤ 511.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-[7'-[4-[4-[4-[4-[3-[7'-(4-cyanophenyl)spiro[fluorene-9,9'-xanthene]-2'-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-xanthene]-2'-yl]phenyl]benzonitrile
CID 146362742
4-[2'-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2-yl]benzonitrile
CID 146913231
3-[7'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2'-yl]benzonitrile
CID 146362387
3-[3-(4-phenyl-6-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,5-triazin-2-yl)phenyl]benzonitrile
CID 158006206
4-[3-(4-phenyl-6-spiro[fluorene-9,9'-xanthene]-3-yl-1,3,5-triazin-2-yl)phenyl]benzonitrile
CID 171405748
4-[2'-[4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-xanthene]-3-yl]benzonitrile
CID 166738009
4-[2'-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2-yl]benzonitrile;4-[4-[2'-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-xanthene]-2-yl]phenyl]benzonitrile;4-[2'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2-yl]benzonitrile;4-[2'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2-yl]benzonitrile;4-[4-[2'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2-yl]phenyl]benzonitrile
CID 158157997
4-[4-(4-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'-yl-1,3,5-triazin-2-yl]benzonitrile
CID 130261181
4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]benzonitrile
CID 139476228
4-[4-[4-(9,9-diphenylxanthen-2-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 163439529
2-phenyl-4-[3-(4-phenylphenyl)phenyl]-6-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,5-triazine
CID 139521184
2,4-diphenyl-6-[4-[7'-(3-pyridin-2-ylphenyl)spiro[fluorene-9,9'-xanthene]-2'-yl]phenyl]-1,3,5-triazine
CID 167178347

Frequently Asked Questions

What is the IUPAC name of 4-[6-[7'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-2'-yl]-3-pyridinyl]benzonitrile?
The IUPAC name of 4-[6-[7'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-2'-yl]-3-pyridinyl]benzonitrile (CID 167178343) is 4-[6-[7'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-2'-yl]-3-pyridinyl]benzonitrile.
What is the SMILES notation for 4-[6-[7'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-2'-yl]-3-pyridinyl]benzonitrile?
The canonical SMILES for 4-[6-[7'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-2'-yl]-3-pyridinyl]benzonitrile is N#Cc1ccc(-c2ccc(-c3ccc4c(c3)C3(c5cc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)ccc5O4)c4ccccc4-c4ccccc43)nc2)cc1.
What is the InChIKey of 4-[6-[7'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-2'-yl]-3-pyridinyl]benzonitrile?
The InChIKey is XEDSWWXYCPROOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H31N5O/c53-31-33-19-21-34(22-20-33)39-23-26-46(54-32-39)37-24-27-47-44(29-37)52(42-17-9-7-15-40(42)41-16-8-10-18-43(41)52)45-30-38(25-28-48(45)58-47)51-56-49(35-11-3-1-4-12-35)55-50(57-51)36-13-5-2-6-14-36/h1-30,32H.
What are the key properties of 4-[6-[7'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-2'-yl]-3-pyridinyl]benzonitrile?
4-[6-[7'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-2'-yl]-3-pyridinyl]benzonitrile has a molecular weight of 741.85 g/mol, XLogP of 11.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[7'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-2'-yl]-3-pyridinyl]benzonitrile is sourced from PubChem (CID 167178343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).