4-[7-[2-[4-[4-(9,9-dimethylfluoren-4-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-adamantyl]dibenzothiophen-3-yl]benzonitrile

C59H46N4S — CID 156576640

IUPAC4-[7-[2-[4-[4-(9,9-dimethylfluoren-4-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-adamantyl]dibenzothiophen-3-yl]benzonitrile
SMILESCC1(C)c2ccccc2-c2c(-c3nc(-c4ccccc4)nc(-c4ccc(C5(c6ccc7c(c6)sc6cc(-c8ccc(C#N)cc8)ccc67)C6CC7CC(C6)CC5C7)cc4)n3)cccc21
InChIInChI=1S/C59H46N4S/c1-58(2)50-13-7-6-11-48(50)54-49(12-8-14-51(54)58)57-62-55(39-9-4-3-5-10-39)61-56(63-57)40-19-22-42(23-20-40)59(44-28-36-27-37(30-44)31-45(59)29-36)43-24-26-47-46-25-21-41(32-52(46)64-53(47)33-43)38-17-15-35(34-60)16-18-38/h3-26,32-33,36-37,44-45H,27-31H2,1-2H3
InChIKeyQLAOVTOYIZXYDK-UHFFFAOYSA-N
MW843.11 g/mol
LogP14.83
Rot. Bonds6

About 4-[7-[2-[4-[4-(9,9-dimethylfluoren-4-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-adamantyl]dibenzothiophen-3-yl]benzonitrile

4-[7-[2-[4-[4-(9,9-dimethylfluoren-4-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-adamantyl]dibenzothiophen-3-yl]benzonitrile (PubChem CID 156576640) has the molecular formula C59H46N4S and a molecular weight of 843.11 g/mol. Its IUPAC name is 4-[7-[2-[4-[4-(9,9-dimethylfluoren-4-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-adamantyl]dibenzothiophen-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[7-[2-[4-[4-(9,9-dimethylfluoren-4-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-adamantyl]dibenzothiophen-3-yl]benzonitrile
PubChem CID156576640
Molecular FormulaC59H46N4S
Molecular Weight843.11 g/mol
Exact Mass842.34
IUPAC Name4-[7-[2-[4-[4-(9,9-dimethylfluoren-4-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-adamantyl]dibenzothiophen-3-yl]benzonitrile
SMILESCC1(C)c2ccccc2-c2c(-c3nc(-c4ccccc4)nc(-c4ccc(C5(c6ccc7c(c6)sc6cc(-c8ccc(C#N)cc8)ccc67)C6CC7CC(C6)CC5C7)cc4)n3)cccc21
InChIInChI=1S/C59H46N4S/c1-58(2)50-13-7-6-11-48(50)54-49(12-8-14-51(54)58)57-62-55(39-9-4-3-5-10-39)61-56(63-57)40-19-22-42(23-20-40)59(44-28-36-27-37(30-44)31-45(59)29-36)43-24-26-47-46-25-21-41(32-52(46)64-53(47)33-43)38-17-15-35(34-60)16-18-38/h3-26,32-33,36-37,44-45H,27-31H2,1-2H3
InChIKeyQLAOVTOYIZXYDK-UHFFFAOYSA-N
XLogP14.83
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.11
LogP ≤ 514.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[7-[2-[4-[4-(9,9-dimethylfluoren-4-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-adamantyl]dibenzothiophen-3-yl]benzonitrile with MolForge

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Related Compounds

4-[2-[7-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-2-adamantyl]benzonitrile
CID 164818866
5-[4-[4-[2-[7-(4-cyanophenyl)dibenzothiophen-1-yl]-1,3-difluoro-2-adamantyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-9,9-dimethylfluorene-2-carbonitrile
CID 164818728
9-[11-[3-[4-(9,9-dimethylfluoren-4-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-11-tetracyclo[5.3.1.03,9.05,9]undecanyl]dibenzothiophene-3-carbonitrile
CID 156576643
3-[4-[2-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-2-adamantyl]phenyl]benzonitrile
CID 164818624
2-[4-[2-[4-(4-anthracen-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-adamantyl]phenyl]-6-(4-cyanophenyl)benzonitrile
CID 164818613
7-[4-[4-(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophene-3-carbonitrile
CID 168808563
7-[3-[4-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]dibenzothiophene-3-carbonitrile
CID 174078035
2-(4-dibenzothiophen-3-ylphenyl)-4-phenyl-6-spiro[adamantane-2,9'-fluorene]-3'-yl-1,3,5-triazine
CID 156561484
2-[3-[4-[3-(10',10'-dimethylspiro[adamantane-2,9'-anthracene]-2'-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 166017826
2-(9,9-dimethylfluoren-4-yl)-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 146632838
6-[8'-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[adamantane-2,9'-fluorene]-1'-yl]dibenzothiophene-3-carbonitrile
CID 168798644
4-[2-[4-[4-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-adamantyl]benzonitrile
CID 164818654

Frequently Asked Questions

What is the IUPAC name of 4-[7-[2-[4-[4-(9,9-dimethylfluoren-4-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-adamantyl]dibenzothiophen-3-yl]benzonitrile?
The IUPAC name of 4-[7-[2-[4-[4-(9,9-dimethylfluoren-4-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-adamantyl]dibenzothiophen-3-yl]benzonitrile (CID 156576640) is 4-[7-[2-[4-[4-(9,9-dimethylfluoren-4-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-adamantyl]dibenzothiophen-3-yl]benzonitrile.
What is the SMILES notation for 4-[7-[2-[4-[4-(9,9-dimethylfluoren-4-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-adamantyl]dibenzothiophen-3-yl]benzonitrile?
The canonical SMILES for 4-[7-[2-[4-[4-(9,9-dimethylfluoren-4-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-adamantyl]dibenzothiophen-3-yl]benzonitrile is CC1(C)c2ccccc2-c2c(-c3nc(-c4ccccc4)nc(-c4ccc(C5(c6ccc7c(c6)sc6cc(-c8ccc(C#N)cc8)ccc67)C6CC7CC(C6)CC5C7)cc4)n3)cccc21.
What is the InChIKey of 4-[7-[2-[4-[4-(9,9-dimethylfluoren-4-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-adamantyl]dibenzothiophen-3-yl]benzonitrile?
The InChIKey is QLAOVTOYIZXYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H46N4S/c1-58(2)50-13-7-6-11-48(50)54-49(12-8-14-51(54)58)57-62-55(39-9-4-3-5-10-39)61-56(63-57)40-19-22-42(23-20-40)59(44-28-36-27-37(30-44)31-45(59)29-36)43-24-26-47-46-25-21-41(32-52(46)64-53(47)33-43)38-17-15-35(34-60)16-18-38/h3-26,32-33,36-37,44-45H,27-31H2,1-2H3.
What are the key properties of 4-[7-[2-[4-[4-(9,9-dimethylfluoren-4-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-adamantyl]dibenzothiophen-3-yl]benzonitrile?
4-[7-[2-[4-[4-(9,9-dimethylfluoren-4-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-adamantyl]dibenzothiophen-3-yl]benzonitrile has a molecular weight of 843.11 g/mol, XLogP of 14.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[2-[4-[4-(9,9-dimethylfluoren-4-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-adamantyl]dibenzothiophen-3-yl]benzonitrile is sourced from PubChem (CID 156576640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).