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

C55H49N5 — CID 177108855

IUPAC3-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]-4-[3-(9H-fluoren-9-yl)carbazol-9-yl]benzonitrile
SMILESN#Cc1ccc(-n2c3ccccc3c3cc(C4c5ccccc5-c5ccccc54)ccc32)c(-c2nc(C34CC5CC(CC(C5)C3)C4)nc(C34CC5CC(CC(C5)C3)C4)n2)c1
InChIInChI=1S/C55H49N5/c56-31-32-13-15-49(60-47-12-6-5-9-42(47)45-24-39(14-16-48(45)60)50-43-10-3-1-7-40(43)41-8-2-4-11-44(41)50)46(23-32)51-57-52(54-25-33-17-34(26-54)19-35(18-33)27-54)59-53(58-51)55-28-36-20-37(29-55)22-38(21-36)30-55/h1-16,23-24,33-38,50H,17-22,25-30H2
InChIKeyIFHVLHDZVLAQHK-UHFFFAOYSA-N
MW780.03 g/mol
LogP12.60
Rot. Bonds5

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

3-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]-4-[3-(9H-fluoren-9-yl)carbazol-9-yl]benzonitrile (PubChem CID 177108855) has the molecular formula C55H49N5 and a molecular weight of 780.03 g/mol. Its IUPAC name is 3-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]-4-[3-(9H-fluoren-9-yl)carbazol-9-yl]benzonitrile.

Molecular Properties

Compound Name3-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]-4-[3-(9H-fluoren-9-yl)carbazol-9-yl]benzonitrile
PubChem CID177108855
Molecular FormulaC55H49N5
Molecular Weight780.03 g/mol
Exact Mass779.40
IUPAC Name3-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]-4-[3-(9H-fluoren-9-yl)carbazol-9-yl]benzonitrile
SMILESN#Cc1ccc(-n2c3ccccc3c3cc(C4c5ccccc5-c5ccccc54)ccc32)c(-c2nc(C34CC5CC(CC(C5)C3)C4)nc(C34CC5CC(CC(C5)C3)C4)n2)c1
InChIInChI=1S/C55H49N5/c56-31-32-13-15-49(60-47-12-6-5-9-42(47)45-24-39(14-16-48(45)60)50-43-10-3-1-7-40(43)41-8-2-4-11-44(41)50)46(23-32)51-57-52(54-25-33-17-34(26-54)19-35(18-33)27-54)59-53(58-51)55-28-36-20-37(29-55)22-38(21-36)30-55/h1-16,23-24,33-38,50H,17-22,25-30H2
InChIKeyIFHVLHDZVLAQHK-UHFFFAOYSA-N
XLogP12.60
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.03
LogP ≤ 512.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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-(4-carbazol-9-ylcarbazol-9-yl)benzonitrile
CID 177108851
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-[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
4-carbazol-9-yl-3-[4,6-di(carbazol-9-yl)-1,3,5-triazin-2-yl]benzonitrile
CID 163238679
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-[4-[4-[2-[4-(1-adamantyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole-3-carbonitrile
CID 168808492
4-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)benzonitrile
CID 170445850
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
9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3-carbonitrile
CID 137414465

Frequently Asked Questions

What is the IUPAC name of 3-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]-4-[3-(9H-fluoren-9-yl)carbazol-9-yl]benzonitrile?
The IUPAC name of 3-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]-4-[3-(9H-fluoren-9-yl)carbazol-9-yl]benzonitrile (CID 177108855) is 3-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]-4-[3-(9H-fluoren-9-yl)carbazol-9-yl]benzonitrile.
What is the SMILES notation for 3-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]-4-[3-(9H-fluoren-9-yl)carbazol-9-yl]benzonitrile?
The canonical SMILES for 3-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]-4-[3-(9H-fluoren-9-yl)carbazol-9-yl]benzonitrile is N#Cc1ccc(-n2c3ccccc3c3cc(C4c5ccccc5-c5ccccc54)ccc32)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-[3-(9H-fluoren-9-yl)carbazol-9-yl]benzonitrile?
The InChIKey is IFHVLHDZVLAQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H49N5/c56-31-32-13-15-49(60-47-12-6-5-9-42(47)45-24-39(14-16-48(45)60)50-43-10-3-1-7-40(43)41-8-2-4-11-44(41)50)46(23-32)51-57-52(54-25-33-17-34(26-54)19-35(18-33)27-54)59-53(58-51)55-28-36-20-37(29-55)22-38(21-36)30-55/h1-16,23-24,33-38,50H,17-22,25-30H2.
What are the key properties of 3-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]-4-[3-(9H-fluoren-9-yl)carbazol-9-yl]benzonitrile?
3-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]-4-[3-(9H-fluoren-9-yl)carbazol-9-yl]benzonitrile has a molecular weight of 780.03 g/mol, XLogP of 12.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 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-[3-(9H-fluoren-9-yl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 177108855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).