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

C47H28N4O — CID 156675420

IUPAC4'-[4-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]spiro[fluorene-9,9'-xanthene]-4-carbonitrile
SMILES[2H]c1c([2H])c([2H])c(-c2nc(-c3ccc(-c4cccc5c4Oc4ccccc4C54c5ccccc5-c5c(C#N)cccc54)cc3)nc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])n2)c([2H])c1[2H]
InChIInChI=1S/C47H28N4O/c48-29-34-17-11-22-39-42(34)36-18-7-8-20-37(36)47(39)38-21-9-10-24-41(38)52-43-35(19-12-23-40(43)47)30-25-27-33(28-26-30)46-50-44(31-13-3-1-4-14-31)49-45(51-46)32-15-5-2-6-16-32/h1-28H/i1D,2D,3D,4D,5D,6D,13D,14D,15D,16D
InChIKeyGAGCFPCZPGYHQX-QKKUOBQKSA-N
MW674.83 g/mol
LogP10.88
Rot. Bonds4

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

4'-[4-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]spiro[fluorene-9,9'-xanthene]-4-carbonitrile (PubChem CID 156675420) has the molecular formula C47H28N4O and a molecular weight of 674.83 g/mol. Its IUPAC name is 4'-[4-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]spiro[fluorene-9,9'-xanthene]-4-carbonitrile.

Molecular Properties

Compound Name4'-[4-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]spiro[fluorene-9,9'-xanthene]-4-carbonitrile
PubChem CID156675420
Molecular FormulaC47H28N4O
Molecular Weight674.83 g/mol
Exact Mass674.29
IUPAC Name4'-[4-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]spiro[fluorene-9,9'-xanthene]-4-carbonitrile
SMILES[2H]c1c([2H])c([2H])c(-c2nc(-c3ccc(-c4cccc5c4Oc4ccccc4C54c5ccccc5-c5c(C#N)cccc54)cc3)nc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])n2)c([2H])c1[2H]
InChIInChI=1S/C47H28N4O/c48-29-34-17-11-22-39-42(34)36-18-7-8-20-37(36)47(39)38-21-9-10-24-41(38)52-43-35(19-12-23-40(43)47)30-25-27-33(28-26-30)46-50-44(31-13-3-1-4-14-31)49-45(51-46)32-15-5-2-6-16-32/h1-28H/i1D,2D,3D,4D,5D,6D,13D,14D,15D,16D
InChIKeyGAGCFPCZPGYHQX-QKKUOBQKSA-N
XLogP10.88
TPSA71.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.83
LogP ≤ 510.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

4-[6-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-xanthene]-4-yl]benzonitrile
CID 156675431
2-[4-[4-[4-(9,9-diphenylxanthen-4-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 166031227
2,4-diphenyl-6-[4-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)phenyl]-1,3,5-triazine
CID 137388725
2-phenyl-4-(4-phenylphenyl)-6-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,3,5-triazine
CID 130379042
4-[4'-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4-yl]benzonitrile;4-[4'-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-xanthene]-4-yl]benzonitrile
CID 159371573
4-[4'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[benzo[c]fluorene-7,9'-xanthene]-5-yl]benzonitrile
CID 157175356
4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[benzo[c]fluorene-7,9'-xanthene]-4'-yl]benzonitrile
CID 161128839
4-(4-phenyl-6-spiro[fluorene-9,9'-xanthene]-4'-yl-1,3,5-triazin-2-yl)benzonitrile
CID 155767812
2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2'-carbonitrile;4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4'-carbonitrile;4-[2'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2-yl]benzonitrile
CID 159819243
2,4-diphenyl-6-[4-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)phenyl]pyrimidine
CID 137388381
2-phenyl-5-(2-phenyl-6-spiro[fluorene-9,9'-xanthene]-4'-ylpyrimidin-4-yl)benzonitrile
CID 155767755
5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4-carbonitrile
CID 153452226

Frequently Asked Questions

What is the IUPAC name of 4'-[4-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]spiro[fluorene-9,9'-xanthene]-4-carbonitrile?
The IUPAC name of 4'-[4-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]spiro[fluorene-9,9'-xanthene]-4-carbonitrile (CID 156675420) is 4'-[4-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]spiro[fluorene-9,9'-xanthene]-4-carbonitrile.
What is the SMILES notation for 4'-[4-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]spiro[fluorene-9,9'-xanthene]-4-carbonitrile?
The canonical SMILES for 4'-[4-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]spiro[fluorene-9,9'-xanthene]-4-carbonitrile is [2H]c1c([2H])c([2H])c(-c2nc(-c3ccc(-c4cccc5c4Oc4ccccc4C54c5ccccc5-c5c(C#N)cccc54)cc3)nc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])n2)c([2H])c1[2H].
What is the InChIKey of 4'-[4-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]spiro[fluorene-9,9'-xanthene]-4-carbonitrile?
The InChIKey is GAGCFPCZPGYHQX-QKKUOBQKSA-N. The full InChI is InChI=1S/C47H28N4O/c48-29-34-17-11-22-39-42(34)36-18-7-8-20-37(36)47(39)38-21-9-10-24-41(38)52-43-35(19-12-23-40(43)47)30-25-27-33(28-26-30)46-50-44(31-13-3-1-4-14-31)49-45(51-46)32-15-5-2-6-16-32/h1-28H/i1D,2D,3D,4D,5D,6D,13D,14D,15D,16D.
What are the key properties of 4'-[4-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]spiro[fluorene-9,9'-xanthene]-4-carbonitrile?
4'-[4-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]spiro[fluorene-9,9'-xanthene]-4-carbonitrile has a molecular weight of 674.83 g/mol, XLogP of 10.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-[4-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]spiro[fluorene-9,9'-xanthene]-4-carbonitrile is sourced from PubChem (CID 156675420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).