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

C86H50N6O2 — CID 163928419

IUPAC3-[4-[4-[3-[3'-(3-phenylquinoxalin-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]phenyl]-6-spiro[fluorene-9,9'-xanthene]-3'-yl-1,3,5-triazin-2-yl]phenyl]benzonitrile
SMILESN#Cc1cccc(-c2ccc(-c3nc(-c4cccc(-c5ccc6c(c5)-c5ccccc5C65c6ccccc6Oc6cc(-c7nc8ccccc8nc7-c7ccccc7)ccc65)c4)nc(-c4ccc5c(c4)Oc4ccccc4C54c5ccccc5-c5ccccc54)n3)cc2)c1
InChIInChI=1S/C86H50N6O2/c87-51-52-18-16-21-56(46-52)53-36-38-55(39-37-53)82-90-83(92-84(91-82)61-42-45-73-79(50-61)94-76-34-14-10-30-70(76)85(73)66-27-7-4-24-62(66)63-25-5-8-28-67(63)85)60-23-17-22-57(47-60)58-40-43-69-65(48-58)64-26-6-9-29-68(64)86(69)71-31-11-15-35-77(71)93-78-49-59(41-44-72(78)86)81-80(54-19-2-1-3-20-54)88-74-32-12-13-33-75(74)89-81/h1-50H
InChIKeyRGNITOBOTMCLFS-UHFFFAOYSA-N
MW1199.39 g/mol
LogP20.29
Rot. Bonds7

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

3-[4-[4-[3-[3'-(3-phenylquinoxalin-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]phenyl]-6-spiro[fluorene-9,9'-xanthene]-3'-yl-1,3,5-triazin-2-yl]phenyl]benzonitrile (PubChem CID 163928419) has the molecular formula C86H50N6O2 and a molecular weight of 1199.39 g/mol. Its IUPAC name is 3-[4-[4-[3-[3'-(3-phenylquinoxalin-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]phenyl]-6-spiro[fluorene-9,9'-xanthene]-3'-yl-1,3,5-triazin-2-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name3-[4-[4-[3-[3'-(3-phenylquinoxalin-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]phenyl]-6-spiro[fluorene-9,9'-xanthene]-3'-yl-1,3,5-triazin-2-yl]phenyl]benzonitrile
PubChem CID163928419
Molecular FormulaC86H50N6O2
Molecular Weight1199.39 g/mol
Exact Mass1198.40
IUPAC Name3-[4-[4-[3-[3'-(3-phenylquinoxalin-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]phenyl]-6-spiro[fluorene-9,9'-xanthene]-3'-yl-1,3,5-triazin-2-yl]phenyl]benzonitrile
SMILESN#Cc1cccc(-c2ccc(-c3nc(-c4cccc(-c5ccc6c(c5)-c5ccccc5C65c6ccccc6Oc6cc(-c7nc8ccccc8nc7-c7ccccc7)ccc65)c4)nc(-c4ccc5c(c4)Oc4ccccc4C54c5ccccc5-c5ccccc54)n3)cc2)c1
InChIInChI=1S/C86H50N6O2/c87-51-52-18-16-21-56(46-52)53-36-38-55(39-37-53)82-90-83(92-84(91-82)61-42-45-73-79(50-61)94-76-34-14-10-30-70(76)85(73)66-27-7-4-24-62(66)63-25-5-8-28-67(63)85)60-23-17-22-57(47-60)58-40-43-69-65(48-58)64-26-6-9-29-68(64)86(69)71-31-11-15-35-77(71)93-78-49-59(41-44-72(78)86)81-80(54-19-2-1-3-20-54)88-74-32-12-13-33-75(74)89-81/h1-50H
InChIKeyRGNITOBOTMCLFS-UHFFFAOYSA-N
XLogP20.29
TPSA106.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001199.39
LogP ≤ 520.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-[4-[4-[3-[3'-(3-phenylquinoxalin-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]phenyl]-6-spiro[fluorene-9,9'-xanthene]-3'-yl-1,3,5-triazin-2-yl]phenyl]benzonitrile with MolForge

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Related Compounds

4-[3-(4-phenyl-6-spiro[fluorene-9,9'-xanthene]-3-yl-1,3,5-triazin-2-yl)phenyl]benzonitrile
CID 171405748
3-[3-(4-phenyl-6-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,5-triazin-2-yl)phenyl]benzonitrile
CID 158006206
5-[4-[6'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-3'-yl]phenyl]benzene-1,3-dicarbonitrile
CID 146362516
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-[6'-(3-cyanophenyl)spiro[fluorene-9,9'-xanthene]-3'-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-5-[6'-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-3'-yl]benzonitrile
CID 146362166
3-[5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4-yl]benzonitrile
CID 146362302
6'-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-3'-carbonitrile
CID 146362571
6-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-3-carbonitrile
CID 146362194
2-phenyl-4-[4-(4-phenylphenyl)phenyl]-6-(4-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)-1,3,5-triazine
CID 139521262
2,4-diphenyl-6-[2-(2-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)phenyl]-1,3,5-triazine;2,4-diphenyl-6-[2-(4-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)phenyl]-1,3,5-triazine;2,4-diphenyl-6-[3-(2-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)phenyl]-1,3,5-triazine;2,4-diphenyl-6-[3-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)phenyl]-1,3,5-triazine;2,4-diphenyl-6-[3-(4-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)phenyl]-1,3,5-triazine;2,4-diphenyl-6-[4-(2-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)phenyl]-1,3,5-triazine
CID 160865421
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
6'-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-3'-carbonitrile;6'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylphenyl]spiro[fluorene-9,9'-xanthene]-3'-carbonitrile;6'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-3'-carbonitrile;4-[6'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-3'-yl]naphthalene-1-carbonitrile;6'-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[fluorene-9,9'-xanthene]-3'-carbonitrile
CID 161402624

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[3-[3'-(3-phenylquinoxalin-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]phenyl]-6-spiro[fluorene-9,9'-xanthene]-3'-yl-1,3,5-triazin-2-yl]phenyl]benzonitrile?
The IUPAC name of 3-[4-[4-[3-[3'-(3-phenylquinoxalin-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]phenyl]-6-spiro[fluorene-9,9'-xanthene]-3'-yl-1,3,5-triazin-2-yl]phenyl]benzonitrile (CID 163928419) is 3-[4-[4-[3-[3'-(3-phenylquinoxalin-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]phenyl]-6-spiro[fluorene-9,9'-xanthene]-3'-yl-1,3,5-triazin-2-yl]phenyl]benzonitrile.
What is the SMILES notation for 3-[4-[4-[3-[3'-(3-phenylquinoxalin-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]phenyl]-6-spiro[fluorene-9,9'-xanthene]-3'-yl-1,3,5-triazin-2-yl]phenyl]benzonitrile?
The canonical SMILES for 3-[4-[4-[3-[3'-(3-phenylquinoxalin-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]phenyl]-6-spiro[fluorene-9,9'-xanthene]-3'-yl-1,3,5-triazin-2-yl]phenyl]benzonitrile is N#Cc1cccc(-c2ccc(-c3nc(-c4cccc(-c5ccc6c(c5)-c5ccccc5C65c6ccccc6Oc6cc(-c7nc8ccccc8nc7-c7ccccc7)ccc65)c4)nc(-c4ccc5c(c4)Oc4ccccc4C54c5ccccc5-c5ccccc54)n3)cc2)c1.
What is the InChIKey of 3-[4-[4-[3-[3'-(3-phenylquinoxalin-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]phenyl]-6-spiro[fluorene-9,9'-xanthene]-3'-yl-1,3,5-triazin-2-yl]phenyl]benzonitrile?
The InChIKey is RGNITOBOTMCLFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H50N6O2/c87-51-52-18-16-21-56(46-52)53-36-38-55(39-37-53)82-90-83(92-84(91-82)61-42-45-73-79(50-61)94-76-34-14-10-30-70(76)85(73)66-27-7-4-24-62(66)63-25-5-8-28-67(63)85)60-23-17-22-57(47-60)58-40-43-69-65(48-58)64-26-6-9-29-68(64)86(69)71-31-11-15-35-77(71)93-78-49-59(41-44-72(78)86)81-80(54-19-2-1-3-20-54)88-74-32-12-13-33-75(74)89-81/h1-50H.
What are the key properties of 3-[4-[4-[3-[3'-(3-phenylquinoxalin-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]phenyl]-6-spiro[fluorene-9,9'-xanthene]-3'-yl-1,3,5-triazin-2-yl]phenyl]benzonitrile?
3-[4-[4-[3-[3'-(3-phenylquinoxalin-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]phenyl]-6-spiro[fluorene-9,9'-xanthene]-3'-yl-1,3,5-triazin-2-yl]phenyl]benzonitrile has a molecular weight of 1199.39 g/mol, XLogP of 20.29, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[3-[3'-(3-phenylquinoxalin-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]phenyl]-6-spiro[fluorene-9,9'-xanthene]-3'-yl-1,3,5-triazin-2-yl]phenyl]benzonitrile is sourced from PubChem (CID 163928419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).