7-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-5-pyridin-4-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile

C48H31N5S — CID 171421756

IUPAC7-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-5-pyridin-4-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile
SMILESCC1(C)c2cc(C#N)ccc2-c2ccc(-c3cc(-c4ccncc4)cc(-c4nc(-c5ccccc5)nc(-c5ccc6c(c5)sc5ccccc56)n4)c3)cc21
InChIInChI=1S/C48H31N5S/c1-48(2)41-22-29(28-49)12-15-37(41)38-16-13-32(26-42(38)48)35-23-34(30-18-20-50-21-19-30)24-36(25-35)47-52-45(31-8-4-3-5-9-31)51-46(53-47)33-14-17-40-39-10-6-7-11-43(39)54-44(40)27-33/h3-27H,1-2H3
InChIKeyQXUNUXYJMMJOPZ-UHFFFAOYSA-N
MW709.88 g/mol
LogP12.15
Rot. Bonds5

About 7-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-5-pyridin-4-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile

7-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-5-pyridin-4-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile (PubChem CID 171421756) has the molecular formula C48H31N5S and a molecular weight of 709.88 g/mol. Its IUPAC name is 7-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-5-pyridin-4-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile.

Molecular Properties

Compound Name7-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-5-pyridin-4-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile
PubChem CID171421756
Molecular FormulaC48H31N5S
Molecular Weight709.88 g/mol
Exact Mass709.23
IUPAC Name7-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-5-pyridin-4-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile
SMILESCC1(C)c2cc(C#N)ccc2-c2ccc(-c3cc(-c4ccncc4)cc(-c4nc(-c5ccccc5)nc(-c5ccc6c(c5)sc5ccccc56)n4)c3)cc21
InChIInChI=1S/C48H31N5S/c1-48(2)41-22-29(28-49)12-15-37(41)38-16-13-32(26-42(38)48)35-23-34(30-18-20-50-21-19-30)24-36(25-35)47-52-45(31-8-4-3-5-9-31)51-46(53-47)33-14-17-40-39-10-6-7-11-43(39)54-44(40)27-33/h3-27H,1-2H3
InChIKeyQXUNUXYJMMJOPZ-UHFFFAOYSA-N
XLogP12.15
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.88
LogP ≤ 512.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 7-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-5-pyridin-4-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile with MolForge

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Related Compounds

7'-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-5-pyridin-4-ylphenyl]-9,9'-spirobi[fluorene]-2'-carbonitrile
CID 171422032
9,9-dimethyl-7-[3-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]-5-pyridin-4-ylphenyl]fluorene-2-carbonitrile
CID 171422071
7-[3-([1]benzothiolo[3,2-b]pyridin-3-yl)-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-9,9-dimethylfluorene-2-carbonitrile
CID 171422017
9,9-dimethyl-7-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-5-pyridin-3-ylphenyl]fluorene-2-carbonitrile
CID 171421888
4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-6-phenylpyrimidine
CID 171583556
9,9-dimethyl-7-[3-[4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]-5-pyridin-3-ylphenyl]fluorene-2-carbonitrile
CID 171421672
7-[3-(2,6-diphenylpyrimidin-4-yl)-5-pyridin-4-ylphenyl]-9,9-dimethylfluorene-3-carbonitrile
CID 171421972
7-[3-(4,6-diphenyl-2-pyridinyl)-5-pyridin-4-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile
CID 171421622
7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-isoquinolin-7-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile
CID 171421388
9,9-dimethyl-7-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-(4-phenylquinazolin-2-yl)phenyl]fluorene-2-carbonitrile
CID 171421810
2-(3-dibenzothiophen-2-ylphenyl)-4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-phenyl-1,3,5-triazine;2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-[4-(9,9-dimethylfluoren-2-yl)phenyl]-6-phenyl-1,3,5-triazine;2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazine;2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazine;2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 158464749
4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]benzonitrile;4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-4-yl]benzonitrile;7-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-2-yl]-9,9-dimethylfluorene-2-carbonitrile;4-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]benzonitrile
CID 159528396

Frequently Asked Questions

What is the IUPAC name of 7-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-5-pyridin-4-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile?
The IUPAC name of 7-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-5-pyridin-4-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile (CID 171421756) is 7-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-5-pyridin-4-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile.
What is the SMILES notation for 7-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-5-pyridin-4-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile?
The canonical SMILES for 7-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-5-pyridin-4-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile is CC1(C)c2cc(C#N)ccc2-c2ccc(-c3cc(-c4ccncc4)cc(-c4nc(-c5ccccc5)nc(-c5ccc6c(c5)sc5ccccc56)n4)c3)cc21.
What is the InChIKey of 7-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-5-pyridin-4-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile?
The InChIKey is QXUNUXYJMMJOPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H31N5S/c1-48(2)41-22-29(28-49)12-15-37(41)38-16-13-32(26-42(38)48)35-23-34(30-18-20-50-21-19-30)24-36(25-35)47-52-45(31-8-4-3-5-9-31)51-46(53-47)33-14-17-40-39-10-6-7-11-43(39)54-44(40)27-33/h3-27H,1-2H3.
What are the key properties of 7-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-5-pyridin-4-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile?
7-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-5-pyridin-4-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile has a molecular weight of 709.88 g/mol, XLogP of 12.15, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-5-pyridin-4-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile is sourced from PubChem (CID 171421756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).