3-[4-[3-[4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]phenyl]-1-adamantyl]phenyl]benzonitrile

C56H42N4S — CID 164818815

IUPAC3-[4-[3-[4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]phenyl]-1-adamantyl]phenyl]benzonitrile
SMILESN#Cc1cccc(-c2ccc(C34CC5CC(C3)CC(c3ccc(-c6ccc7c(c6)sc6ccc(-c8nc(-c9ccccc9)nc(-c9ccccc9)n8)cc67)cc3)(C5)C4)cc2)c1
InChIInChI=1S/C56H42N4S/c57-34-36-8-7-13-43(27-36)39-14-20-46(21-15-39)55-30-37-26-38(31-55)33-56(32-37,35-55)47-22-16-40(17-23-47)44-18-24-48-49-28-45(19-25-50(49)61-51(48)29-44)54-59-52(41-9-3-1-4-10-41)58-53(60-54)42-11-5-2-6-12-42/h1-25,27-29,37-38H,26,30-33,35H2
InChIKeyXBYKCZYOCKEJQW-UHFFFAOYSA-N
MW803.05 g/mol
LogP14.24
Rot. Bonds7

About 3-[4-[3-[4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]phenyl]-1-adamantyl]phenyl]benzonitrile

3-[4-[3-[4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]phenyl]-1-adamantyl]phenyl]benzonitrile (PubChem CID 164818815) has the molecular formula C56H42N4S and a molecular weight of 803.05 g/mol. Its IUPAC name is 3-[4-[3-[4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]phenyl]-1-adamantyl]phenyl]benzonitrile.

Molecular Properties

Compound Name3-[4-[3-[4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]phenyl]-1-adamantyl]phenyl]benzonitrile
PubChem CID164818815
Molecular FormulaC56H42N4S
Molecular Weight803.05 g/mol
Exact Mass802.31
IUPAC Name3-[4-[3-[4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]phenyl]-1-adamantyl]phenyl]benzonitrile
SMILESN#Cc1cccc(-c2ccc(C34CC5CC(C3)CC(c3ccc(-c6ccc7c(c6)sc6ccc(-c8nc(-c9ccccc9)nc(-c9ccccc9)n8)cc67)cc3)(C5)C4)cc2)c1
InChIInChI=1S/C56H42N4S/c57-34-36-8-7-13-43(27-36)39-14-20-46(21-15-39)55-30-37-26-38(31-55)33-56(32-37,35-55)47-22-16-40(17-23-47)44-18-24-48-49-28-45(19-25-50(49)61-51(48)29-44)54-59-52(41-9-3-1-4-10-41)58-53(60-54)42-11-5-2-6-12-42/h1-25,27-29,37-38H,26,30-33,35H2
InChIKeyXBYKCZYOCKEJQW-UHFFFAOYSA-N
XLogP14.24
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.05
LogP ≤ 514.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[3-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-1-adamantyl]phenyl]benzonitrile
CID 164818569
8-[4-[4-(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophene-2-carbonitrile
CID 168808081
7-[4-[4-(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophene-3-carbonitrile
CID 168808563
3-[3-[4,6-bis[4-(1-adamantyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 168808089
4-[4-[3-[4-[6-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]naphthalen-2-yl]phenyl]-1-adamantyl]phenyl]benzonitrile;4-[4-[3-[4-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-1-adamantyl]phenyl]benzonitrile
CID 164971413
5-[3-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1-adamantyl]naphthalene-2-carbonitrile
CID 164818521
4-[4-[3-[4-[6-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]naphthalen-2-yl]phenyl]-1-adamantyl]phenyl]benzonitrile;4-[4-[3-[4-[4-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-1-adamantyl]phenyl]benzonitrile
CID 165011992
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
3-[3-[4-[4-(1-adamantyl)phenyl]-6-[3-(4-fluorophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 168807933
4-[4-[4,6-bis[3-[4-(1-adamantyl)phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 168808054
4-[3-[4-[4-(1-adamantyl)phenyl]-6-[3-(4-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 168808424
3-[3-[4-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 174077800

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]phenyl]-1-adamantyl]phenyl]benzonitrile?
The IUPAC name of 3-[4-[3-[4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]phenyl]-1-adamantyl]phenyl]benzonitrile (CID 164818815) is 3-[4-[3-[4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]phenyl]-1-adamantyl]phenyl]benzonitrile.
What is the SMILES notation for 3-[4-[3-[4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]phenyl]-1-adamantyl]phenyl]benzonitrile?
The canonical SMILES for 3-[4-[3-[4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]phenyl]-1-adamantyl]phenyl]benzonitrile is N#Cc1cccc(-c2ccc(C34CC5CC(C3)CC(c3ccc(-c6ccc7c(c6)sc6ccc(-c8nc(-c9ccccc9)nc(-c9ccccc9)n8)cc67)cc3)(C5)C4)cc2)c1.
What is the InChIKey of 3-[4-[3-[4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]phenyl]-1-adamantyl]phenyl]benzonitrile?
The InChIKey is XBYKCZYOCKEJQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H42N4S/c57-34-36-8-7-13-43(27-36)39-14-20-46(21-15-39)55-30-37-26-38(31-55)33-56(32-37,35-55)47-22-16-40(17-23-47)44-18-24-48-49-28-45(19-25-50(49)61-51(48)29-44)54-59-52(41-9-3-1-4-10-41)58-53(60-54)42-11-5-2-6-12-42/h1-25,27-29,37-38H,26,30-33,35H2.
What are the key properties of 3-[4-[3-[4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]phenyl]-1-adamantyl]phenyl]benzonitrile?
3-[4-[3-[4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]phenyl]-1-adamantyl]phenyl]benzonitrile has a molecular weight of 803.05 g/mol, XLogP of 14.24, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]phenyl]-1-adamantyl]phenyl]benzonitrile is sourced from PubChem (CID 164818815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).