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

C54H42N4S — CID 156576643

IUPAC9-[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
SMILESCC1(C)c2ccccc2-c2c(-c3nc(-c4ccccc4)nc(-c4cccc(C5(c6cccc7sc8cc(C#N)ccc8c67)C6CC7CC8CC5CC78C6)c4)n3)cccc21
InChIInChI=1S/C54H42N4S/c1-52(2)42-17-7-6-15-39(42)47-41(16-9-18-43(47)52)51-57-49(32-11-4-3-5-12-32)56-50(58-51)33-13-8-14-34(24-33)54(37-26-35-25-36-27-38(54)29-53(35,36)28-37)44-19-10-20-45-48(44)40-22-21-31(30-55)23-46(40)59-45/h3-24,35-38H,25-29H2,1-2H3
InChIKeyFIUFDQFJFZKXAJ-UHFFFAOYSA-N
MW779.02 g/mol
LogP13.16
Rot. Bonds5

About 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

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 (PubChem CID 156576643) has the molecular formula C54H42N4S and a molecular weight of 779.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-[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
PubChem CID156576643
Molecular FormulaC54H42N4S
Molecular Weight779.02 g/mol
Exact Mass778.31
IUPAC Name9-[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
SMILESCC1(C)c2ccccc2-c2c(-c3nc(-c4ccccc4)nc(-c4cccc(C5(c6cccc7sc8cc(C#N)ccc8c67)C6CC7CC8CC5CC78C6)c4)n3)cccc21
InChIInChI=1S/C54H42N4S/c1-52(2)42-17-7-6-15-39(42)47-41(16-9-18-43(47)52)51-57-49(32-11-4-3-5-12-32)56-50(58-51)33-13-8-14-34(24-33)54(37-26-35-25-36-27-38(54)29-53(35,36)28-37)44-19-10-20-45-48(44)40-22-21-31(30-55)23-46(40)59-45/h3-24,35-38H,25-29H2,1-2H3
InChIKeyFIUFDQFJFZKXAJ-UHFFFAOYSA-N
XLogP13.16
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.02
LogP ≤ 513.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
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
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
3-[4-(4-cyanophenyl)-6-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-1,3,5-triazin-2-yl]benzonitrile
CID 155328974
2-dibenzothiophen-1-yl-4-(9,9-dimethylfluoren-4-yl)-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine
CID 170681114
2-dibenzothiophen-2-yl-4-(9,9-dimethylfluoren-4-yl)-6-phenyl-1,3,5-triazine;2-dibenzothiophen-2-yl-4-(9,9-diphenylfluoren-4-yl)-6-phenyl-1,3,5-triazine;2-dibenzothiophen-2-yl-4-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazine
CID 165095403
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
7-[4-[4-(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophene-3-carbonitrile
CID 168808563
2-[3-(9,9-dimethylfluoren-4-yl)phenyl]-4-phenyl-6-[8-(3-phenylphenyl)dibenzothiophen-1-yl]-1,3,5-triazine
CID 140946763
2-dibenzothiophen-2-yl-4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazine;2-dibenzothiophen-2-yl-4-(9,9-diphenylfluoren-2-yl)-6-phenyl-1,3,5-triazine;2-dibenzothiophen-3-yl-4-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazine
CID 164955219
2-[3-(9,9-dimethylfluoren-3-yl)phenyl]-4-phenyl-6-(9-phenyldibenzothiophen-3-yl)-1,3,5-triazine
CID 170680805
4-dibenzothiophen-3-yl-6-[4-(9,9-dimethylfluoren-4-yl)naphthalen-1-yl]-2-phenylpyrimidine
CID 168777142

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)c2ccccc2-c2c(-c3nc(-c4ccccc4)nc(-c4cccc(C5(c6cccc7sc8cc(C#N)ccc8c67)C6CC7CC8CC5CC78C6)c4)n3)cccc21.
What is the InChIKey of 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?
The InChIKey is FIUFDQFJFZKXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H42N4S/c1-52(2)42-17-7-6-15-39(42)47-41(16-9-18-43(47)52)51-57-49(32-11-4-3-5-12-32)56-50(58-51)33-13-8-14-34(24-33)54(37-26-35-25-36-27-38(54)29-53(35,36)28-37)44-19-10-20-45-48(44)40-22-21-31(30-55)23-46(40)59-45/h3-24,35-38H,25-29H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 779.02 g/mol, XLogP of 13.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156576643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).