3-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]-4-(4-carbazol-9-ylcarbazol-9-yl)benzonitrile

C54H48N6 — CID 177108851

IUPAC3-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]-4-(4-carbazol-9-ylcarbazol-9-yl)benzonitrile
SMILESN#Cc1ccc(-n2c3ccccc3c3c(-n4c5ccccc5c5ccccc54)cccc32)c(-c2nc(C34CC5CC(CC(C5)C3)C4)nc(C34CC5CC(CC(C5)C3)C4)n2)c1
InChIInChI=1S/C54H48N6/c55-31-32-16-17-46(60-45-13-6-3-10-41(45)49-47(14-7-15-48(49)60)59-43-11-4-1-8-39(43)40-9-2-5-12-44(40)59)42(24-32)50-56-51(53-25-33-18-34(26-53)20-35(19-33)27-53)58-52(57-50)54-28-36-21-37(29-54)23-38(22-36)30-54/h1-17,24,33-38H,18-23,25-30H2
InChIKeyVIGVECTUTOWUSV-UHFFFAOYSA-N
MW781.02 g/mol
LogP12.54
Rot. Bonds5

About 3-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]-4-(4-carbazol-9-ylcarbazol-9-yl)benzonitrile

3-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]-4-(4-carbazol-9-ylcarbazol-9-yl)benzonitrile (PubChem CID 177108851) has the molecular formula C54H48N6 and a molecular weight of 781.02 g/mol. Its IUPAC name is 3-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]-4-(4-carbazol-9-ylcarbazol-9-yl)benzonitrile.

Molecular Properties

Compound Name3-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]-4-(4-carbazol-9-ylcarbazol-9-yl)benzonitrile
PubChem CID177108851
Molecular FormulaC54H48N6
Molecular Weight781.02 g/mol
Exact Mass780.39
IUPAC Name3-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]-4-(4-carbazol-9-ylcarbazol-9-yl)benzonitrile
SMILESN#Cc1ccc(-n2c3ccccc3c3c(-n4c5ccccc5c5ccccc54)cccc32)c(-c2nc(C34CC5CC(CC(C5)C3)C4)nc(C34CC5CC(CC(C5)C3)C4)n2)c1
InChIInChI=1S/C54H48N6/c55-31-32-16-17-46(60-45-13-6-3-10-41(45)49-47(14-7-15-48(49)60)59-43-11-4-1-8-39(43)40-9-2-5-12-44(40)59)42(24-32)50-56-51(53-25-33-18-34(26-53)20-35(19-33)27-53)58-52(57-50)54-28-36-21-37(29-54)23-38(22-36)30-54/h1-17,24,33-38H,18-23,25-30H2
InChIKeyVIGVECTUTOWUSV-UHFFFAOYSA-N
XLogP12.54
TPSA72.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.02
LogP ≤ 512.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]-4-carbazol-9-ylbenzonitrile
CID 177108866
3-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]-4-[3-(9H-fluoren-9-yl)carbazol-9-yl]benzonitrile
CID 177108855
3-[4-(1-adamantyl)-6-[(3R)-1,3,6-trimethylcycloheptyl]-1,3,5-triazin-2-yl]-4-([1]benzofuro[3,2-a]carbazol-12-yl)benzonitrile
CID 174097999
3-[3-[4-(1-adamantyl)-6-(1-bicyclo[3.3.1]nonanyl)-1,3,5-triazin-2-yl]-4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]benzonitrile
CID 176623100
4-carbazol-9-yl-3-[4,6-di(carbazol-9-yl)-1,3,5-triazin-2-yl]benzonitrile
CID 163238679
3-[3-[4-(1-adamantyl)-6-phenyl-1,3,5-triazin-2-yl]-4-(5H-indolo[3,2-c]carbazol-12-yl)phenyl]benzonitrile
CID 176623179
3-[4-carbazol-9-yl-6-[(1S,5S)-3-methyl-3-bicyclo[3.2.1]octanyl]-1,3,5-triazin-2-yl]-4-(3-phenylcarbazol-9-yl)benzonitrile
CID 170090390
9-[9-[4-(2-carbazol-9-yl-5-cyanophenyl)phenyl]carbazol-4-yl]carbazole-3-carbonitrile
CID 147828212
9-[2-[4-(1-adamantyl)-6-phenyl-1,3,5-triazin-2-yl]-4-(2-carbazol-9-ylphenyl)phenyl]-3,6-diphenylcarbazole
CID 176623186
9-[4-[4-(1-adamantyl)phenyl]-6-carbazol-9-yl-1,3,5-triazin-2-yl]carbazole-3-carbonitrile
CID 171574338
4-[3-[4-carbazol-9-yl-3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]-3-(4,6-diphenylpyrimidin-2-yl)benzonitrile
CID 164743992
9-[3-[2-(4-carbazol-9-ylcarbazol-9-yl)phenyl]-4-cyanophenyl]carbazole-3-carbonitrile
CID 154958894

Frequently Asked Questions

What is the IUPAC name of 3-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]-4-(4-carbazol-9-ylcarbazol-9-yl)benzonitrile?
The IUPAC name of 3-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]-4-(4-carbazol-9-ylcarbazol-9-yl)benzonitrile (CID 177108851) is 3-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]-4-(4-carbazol-9-ylcarbazol-9-yl)benzonitrile.
What is the SMILES notation for 3-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]-4-(4-carbazol-9-ylcarbazol-9-yl)benzonitrile?
The canonical SMILES for 3-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]-4-(4-carbazol-9-ylcarbazol-9-yl)benzonitrile is N#Cc1ccc(-n2c3ccccc3c3c(-n4c5ccccc5c5ccccc54)cccc32)c(-c2nc(C34CC5CC(CC(C5)C3)C4)nc(C34CC5CC(CC(C5)C3)C4)n2)c1.
What is the InChIKey of 3-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]-4-(4-carbazol-9-ylcarbazol-9-yl)benzonitrile?
The InChIKey is VIGVECTUTOWUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H48N6/c55-31-32-16-17-46(60-45-13-6-3-10-41(45)49-47(14-7-15-48(49)60)59-43-11-4-1-8-39(43)40-9-2-5-12-44(40)59)42(24-32)50-56-51(53-25-33-18-34(26-53)20-35(19-33)27-53)58-52(57-50)54-28-36-21-37(29-54)23-38(22-36)30-54/h1-17,24,33-38H,18-23,25-30H2.
What are the key properties of 3-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]-4-(4-carbazol-9-ylcarbazol-9-yl)benzonitrile?
3-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]-4-(4-carbazol-9-ylcarbazol-9-yl)benzonitrile has a molecular weight of 781.02 g/mol, XLogP of 12.54, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]-4-(4-carbazol-9-ylcarbazol-9-yl)benzonitrile is sourced from PubChem (CID 177108851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).