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

C47H28N4O — CID 153452226

IUPAC5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4-carbonitrile
SMILESN#Cc1cccc2c1-c1c(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)cccc1C21c2ccccc2Oc2ccccc21
InChIInChI=1S/C47H28N4O/c48-29-34-20-12-24-38-42(34)43-35(21-13-25-39(43)47(38)36-22-7-9-26-40(36)52-41-27-10-8-23-37(41)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
InChIKeyBENATSSGYBDOED-UHFFFAOYSA-N
MW664.77 g/mol
LogP10.88
Rot. Bonds4

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

5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4-carbonitrile (PubChem CID 153452226) has the molecular formula C47H28N4O and a molecular weight of 664.77 g/mol. Its IUPAC name is 5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4-carbonitrile.

Molecular Properties

Compound Name5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4-carbonitrile
PubChem CID153452226
Molecular FormulaC47H28N4O
Molecular Weight664.77 g/mol
Exact Mass664.23
IUPAC Name5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4-carbonitrile
SMILESN#Cc1cccc2c1-c1c(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)cccc1C21c2ccccc2Oc2ccccc21
InChIInChI=1S/C47H28N4O/c48-29-34-20-12-24-38-42(34)43-35(21-13-25-39(43)47(38)36-22-7-9-26-40(36)52-41-27-10-8-23-37(41)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
InChIKeyBENATSSGYBDOED-UHFFFAOYSA-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 ≤ 500664.77
LogP ≤ 510.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4-yl]benzonitrile
CID 146362302
5'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9'-spirobi[fluorene]-4'-carbonitrile
CID 162776457
2-phenyl-4-(3-phenylphenyl)-6-(3-spiro[fluorene-9,9'-xanthene]-4-ylphenyl)-1,3,5-triazine
CID 146326904
5'-[3-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-9,9'-spirobi[fluorene]-4'-carbonitrile
CID 162775862
2-[7-[6-[4-[3-[4-[7-(2-cyanophenyl)spiro[fluorene-9,9'-xanthene]-2-yl]-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-2-phenylpyrimidin-4-yl]spiro[fluorene-9,9'-xanthene]-2-yl]benzonitrile
CID 167177280
2-[4-[4-[3-(9,9-diphenylxanthen-3-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 166031328
4-[3-(4-phenyl-6-spiro[fluorene-9,9'-xanthene]-3-yl-1,3,5-triazin-2-yl)phenyl]benzonitrile
CID 171405748
3-[4-[3-(9,9-diphenylxanthen-1-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 163572723
3-[3-(4-phenyl-6-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,5-triazin-2-yl)phenyl]benzonitrile
CID 158006206
4-[4-[3-(9,9-diphenylxanthen-1-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 163690953
2-phenyl-4-(4-phenylphenyl)-6-(4-spiro[fluorene-9,9'-xanthene]-4-ylphenyl)-1,3,5-triazine
CID 146326888
2-[7-(9,9-dimethylfluoren-4-yl)spiro[fluorene-9,9'-xanthene]-4-yl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 147172045

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4-carbonitrile?
The IUPAC name of 5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4-carbonitrile (CID 153452226) is 5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4-carbonitrile.
What is the SMILES notation for 5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4-carbonitrile?
The canonical SMILES for 5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4-carbonitrile is N#Cc1cccc2c1-c1c(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)cccc1C21c2ccccc2Oc2ccccc21.
What is the InChIKey of 5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4-carbonitrile?
The InChIKey is BENATSSGYBDOED-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H28N4O/c48-29-34-20-12-24-38-42(34)43-35(21-13-25-39(43)47(38)36-22-7-9-26-40(36)52-41-27-10-8-23-37(41)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]spiro[fluorene-9,9'-xanthene]-4-carbonitrile?
5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4-carbonitrile has a molecular weight of 664.77 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 5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4-carbonitrile is sourced from PubChem (CID 153452226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).