7'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9'-spirobi[fluorene]-2'-carbonitrile

C47H28N4 — CID 162776381

IUPAC7'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9'-spirobi[fluorene]-2'-carbonitrile
SMILESN#Cc1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1cc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)ccc1-2
InChIInChI=1S/C47H28N4/c48-29-30-22-24-38-39-25-23-34(28-43(39)47(42(38)26-30)40-20-9-7-18-36(40)37-19-8-10-21-41(37)47)33-16-11-17-35(27-33)46-50-44(31-12-3-1-4-13-31)49-45(51-46)32-14-5-2-6-15-32/h1-28H
InChIKeyAYJCINAHRYGVBZ-UHFFFAOYSA-N
MW648.77 g/mol
LogP10.75
Rot. Bonds4

About 7'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9'-spirobi[fluorene]-2'-carbonitrile

7'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9'-spirobi[fluorene]-2'-carbonitrile (PubChem CID 162776381) has the molecular formula C47H28N4 and a molecular weight of 648.77 g/mol. Its IUPAC name is 7'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9'-spirobi[fluorene]-2'-carbonitrile.

Molecular Properties

Compound Name7'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9'-spirobi[fluorene]-2'-carbonitrile
PubChem CID162776381
Molecular FormulaC47H28N4
Molecular Weight648.77 g/mol
Exact Mass648.23
IUPAC Name7'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9'-spirobi[fluorene]-2'-carbonitrile
SMILESN#Cc1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1cc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)ccc1-2
InChIInChI=1S/C47H28N4/c48-29-30-22-24-38-39-25-23-34(28-43(39)47(42(38)26-30)40-20-9-7-18-36(40)37-19-8-10-21-41(37)47)33-16-11-17-35(27-33)46-50-44(31-12-3-1-4-13-31)49-45(51-46)32-14-5-2-6-15-32/h1-28H
InChIKeyAYJCINAHRYGVBZ-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

7'-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9'-spirobi[fluorene]-2'-carbonitrile
CID 162775697
6-[4-[3-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-9,9'-spirobi[fluorene]-2-carbonitrile
CID 162776189
7'-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-carbonitrile
CID 146362373
4-[4-phenyl-6-[3-[4-(3'-phenyl-9,9'-spirobi[fluorene]-2'-yl)phenyl]phenyl]-1,3,5-triazin-2-yl]benzonitrile;4-[4-phenyl-6-[4-[4-(3'-phenyl-9,9'-spirobi[fluorene]-2'-yl)phenyl]phenyl]-1,3,5-triazin-2-yl]benzonitrile;4-[4-phenyl-6-[4-(3'-phenyl-9,9'-spirobi[fluorene]-2'-yl)phenyl]-1,3,5-triazin-2-yl]benzonitrile
CID 160984017
2-phenyl-4-[4-(4-phenylphenyl)phenyl]-6-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazine
CID 139521321
2-[4-[3-(3-phenylphenyl)phenyl]phenyl]-4-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]-6-[4-[3-[3-[3-[3-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]-1,3,5-triazine
CID 167230238
2,4-bis(4-phenylphenyl)-6-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazine;2,4-diphenyl-6-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazine;2-phenyl-4-[3-(4-phenylphenyl)phenyl]-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine;2-phenyl-4-[4-(4-phenylphenyl)phenyl]-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine;2-phenyl-4-(3-phenylphenyl)-6-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazine;2-phenyl-4-(4-phenylphenyl)-6-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazine
CID 161036393
2-[3-(3-phenylphenyl)phenyl]-4-[4-[3-(3-phenylphenyl)phenyl]phenyl]-6-[3-[3-[3-[3-[3-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]-1,3,5-triazine
CID 167230309
2-[3-(3-phenylphenyl)phenyl]-4-[4-(3-phenylphenyl)phenyl]-6-[3-[3-[3-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]phenyl]phenyl]-1,3,5-triazine
CID 167230102
2-[4-(3-phenylphenyl)phenyl]-4-[3-[3-(3-phenylphenyl)phenyl]phenyl]-6-[4-[3-[3-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]phenyl]phenyl]-1,3,5-triazine
CID 167230136
9,9-diphenyl-6-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]fluorene-2-carbonitrile
CID 162776109
7-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2-carbonitrile
CID 146362213

Frequently Asked Questions

What is the IUPAC name of 7'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9'-spirobi[fluorene]-2'-carbonitrile?
The IUPAC name of 7'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9'-spirobi[fluorene]-2'-carbonitrile (CID 162776381) is 7'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9'-spirobi[fluorene]-2'-carbonitrile.
What is the SMILES notation for 7'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9'-spirobi[fluorene]-2'-carbonitrile?
The canonical SMILES for 7'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9'-spirobi[fluorene]-2'-carbonitrile is N#Cc1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1cc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)ccc1-2.
What is the InChIKey of 7'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9'-spirobi[fluorene]-2'-carbonitrile?
The InChIKey is AYJCINAHRYGVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H28N4/c48-29-30-22-24-38-39-25-23-34(28-43(39)47(42(38)26-30)40-20-9-7-18-36(40)37-19-8-10-21-41(37)47)33-16-11-17-35(27-33)46-50-44(31-12-3-1-4-13-31)49-45(51-46)32-14-5-2-6-15-32/h1-28H.
What are the key properties of 7'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9'-spirobi[fluorene]-2'-carbonitrile?
7'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9'-spirobi[fluorene]-2'-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 7'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9'-spirobi[fluorene]-2'-carbonitrile is sourced from PubChem (CID 162776381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).