5'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9'-spirobi[fluorene]-4'-carbonitrile

C47H28N4 — CID 162776457

IUPAC5'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9'-spirobi[fluorene]-4'-carbonitrile
SMILESN#Cc1cccc2c1-c1c(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)cccc1C21c2ccccc2-c2ccccc21
InChIInChI=1S/C47H28N4/c48-29-34-20-12-26-40-42(34)43-35(23-13-27-41(43)47(40)38-24-9-7-21-36(38)37-22-8-10-25-39(37)47)32-18-11-19-33(28-32)46-50-44(30-14-3-1-4-15-30)49-45(51-46)31-16-5-2-6-17-31/h1-28H
InChIKeyXFTHHZACSFGUGM-UHFFFAOYSA-N
MW648.77 g/mol
LogP10.75
Rot. Bonds4

About 5'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9'-spirobi[fluorene]-4'-carbonitrile

5'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9'-spirobi[fluorene]-4'-carbonitrile (PubChem CID 162776457) has the molecular formula C47H28N4 and a molecular weight of 648.77 g/mol. Its IUPAC name is 5'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9'-spirobi[fluorene]-4'-carbonitrile.

Molecular Properties

Compound Name5'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9'-spirobi[fluorene]-4'-carbonitrile
PubChem CID162776457
Molecular FormulaC47H28N4
Molecular Weight648.77 g/mol
Exact Mass648.23
IUPAC Name5'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9'-spirobi[fluorene]-4'-carbonitrile
SMILESN#Cc1cccc2c1-c1c(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)cccc1C21c2ccccc2-c2ccccc21
InChIInChI=1S/C47H28N4/c48-29-34-20-12-26-40-42(34)43-35(23-13-27-41(43)47(40)38-24-9-7-21-36(38)37-22-8-10-25-39(37)47)32-18-11-19-33(28-32)46-50-44(30-14-3-1-4-15-30)49-45(51-46)31-16-5-2-6-17-31/h1-28H
InChIKeyXFTHHZACSFGUGM-UHFFFAOYSA-N
XLogP10.75
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.77
LogP ≤ 510.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5'-[3-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-9,9'-spirobi[fluorene]-4'-carbonitrile
CID 162775862
5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4-carbonitrile
CID 153452226
7'-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-9,9'-spirobi[fluorene]-4'-carbonitrile
CID 166796512
2-phenyl-4-[3-(4-phenylphenyl)phenyl]-6-[3-(9,9'-spirobi[fluorene]-4'-yl)phenyl]-1,3,5-triazine
CID 139521250
6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9'-spirobi[fluorene]-4-carbonitrile
CID 166796549
9,9-dimethyl-5-[3-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]fluorene-4-carbonitrile
CID 162775917
5-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-9,9-diphenylfluorene-4-carbonitrile
CID 162776368
3-[5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4-yl]benzonitrile
CID 146362302
2,4-bis(4-phenylphenyl)-6-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]-1,3,5-triazine;2,4-diphenyl-6-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]-1,3,5-triazine;2-phenyl-4-(3-phenylphenyl)-6-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]-1,3,5-triazine;2-phenyl-4-(4-phenylphenyl)-6-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]-1,3,5-triazine
CID 159399001
2,4-diphenyl-6-[3-[3-[4-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazin-2-yl]phenyl]phenyl]-1,3,5-triazine
CID 154614290
2-[3-(4-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-2'-yl-1,3,5-triazin-2-yl)phenyl]benzonitrile
CID 167287105
2-(3-phenylphenyl)-4-pyridin-4-yl-6-[3-(9,9'-spirobi[fluorene]-4'-yl)phenyl]-1,3,5-triazine
CID 146632404

Frequently Asked Questions

What is the IUPAC name of 5'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9'-spirobi[fluorene]-4'-carbonitrile?
The IUPAC name of 5'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9'-spirobi[fluorene]-4'-carbonitrile (CID 162776457) is 5'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9'-spirobi[fluorene]-4'-carbonitrile.
What is the SMILES notation for 5'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9'-spirobi[fluorene]-4'-carbonitrile?
The canonical SMILES for 5'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9'-spirobi[fluorene]-4'-carbonitrile is N#Cc1cccc2c1-c1c(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)cccc1C21c2ccccc2-c2ccccc21.
What is the InChIKey of 5'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9'-spirobi[fluorene]-4'-carbonitrile?
The InChIKey is XFTHHZACSFGUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H28N4/c48-29-34-20-12-26-40-42(34)43-35(23-13-27-41(43)47(40)38-24-9-7-21-36(38)37-22-8-10-25-39(37)47)32-18-11-19-33(28-32)46-50-44(30-14-3-1-4-15-30)49-45(51-46)31-16-5-2-6-17-31/h1-28H.
What are the key properties of 5'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9'-spirobi[fluorene]-4'-carbonitrile?
5'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9'-spirobi[fluorene]-4'-carbonitrile has a molecular weight of 648.77 g/mol, XLogP of 10.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9'-spirobi[fluorene]-4'-carbonitrile is sourced from PubChem (CID 162776457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).