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

C42H41N5 — CID 177108866

IUPAC3-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]-4-carbazol-9-ylbenzonitrile
SMILESN#Cc1ccc(-n2c3ccccc3c3ccccc32)c(-c2nc(C34CC5CC(CC(C5)C3)C4)nc(C34CC5CC(CC(C5)C3)C4)n2)c1
InChIInChI=1S/C42H41N5/c43-24-25-9-10-37(47-35-7-3-1-5-32(35)33-6-2-4-8-36(33)47)34(17-25)38-44-39(41-18-26-11-27(19-41)13-28(12-26)20-41)46-40(45-38)42-21-29-14-30(22-42)16-31(15-29)23-42/h1-10,17,26-31H,11-16,18-23H2
InChIKeyBZLJWDSPHSRBOK-UHFFFAOYSA-N
MW615.83 g/mol
LogP9.44
Rot. Bonds4

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

3-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]-4-carbazol-9-ylbenzonitrile (PubChem CID 177108866) has the molecular formula C42H41N5 and a molecular weight of 615.83 g/mol. Its IUPAC name is 3-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]-4-carbazol-9-ylbenzonitrile.

Molecular Properties

Compound Name3-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]-4-carbazol-9-ylbenzonitrile
PubChem CID177108866
Molecular FormulaC42H41N5
Molecular Weight615.83 g/mol
Exact Mass615.34
IUPAC Name3-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]-4-carbazol-9-ylbenzonitrile
SMILESN#Cc1ccc(-n2c3ccccc3c3ccccc32)c(-c2nc(C34CC5CC(CC(C5)C3)C4)nc(C34CC5CC(CC(C5)C3)C4)n2)c1
InChIInChI=1S/C42H41N5/c43-24-25-9-10-37(47-35-7-3-1-5-32(35)33-6-2-4-8-36(33)47)34(17-25)38-44-39(41-18-26-11-27(19-41)13-28(12-26)20-41)46-40(45-38)42-21-29-14-30(22-42)16-31(15-29)23-42/h1-10,17,26-31H,11-16,18-23H2
InChIKeyBZLJWDSPHSRBOK-UHFFFAOYSA-N
XLogP9.44
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.83
LogP ≤ 59.44
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-(4-carbazol-9-ylcarbazol-9-yl)benzonitrile
CID 177108851
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
4-carbazol-9-yl-3-[4,6-di(carbazol-9-yl)-1,3,5-triazin-2-yl]benzonitrile
CID 163238679
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
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-[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-[4-[4-(1-adamantyl)phenyl]-6-carbazol-9-yl-1,3,5-triazin-2-yl]carbazole-3-carbonitrile
CID 171574338
9-[2-[4-(1-adamantyl)-6-phenyl-1,3,5-triazin-2-yl]-4-(2-carbazol-9-ylphenyl)phenyl]-3,6-diphenylcarbazole
CID 176623186
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
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
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-carbazol-9-ylbenzonitrile?
The IUPAC name of 3-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]-4-carbazol-9-ylbenzonitrile (CID 177108866) is 3-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]-4-carbazol-9-ylbenzonitrile.
What is the SMILES notation for 3-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]-4-carbazol-9-ylbenzonitrile?
The canonical SMILES for 3-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]-4-carbazol-9-ylbenzonitrile is N#Cc1ccc(-n2c3ccccc3c3ccccc32)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-carbazol-9-ylbenzonitrile?
The InChIKey is BZLJWDSPHSRBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H41N5/c43-24-25-9-10-37(47-35-7-3-1-5-32(35)33-6-2-4-8-36(33)47)34(17-25)38-44-39(41-18-26-11-27(19-41)13-28(12-26)20-41)46-40(45-38)42-21-29-14-30(22-42)16-31(15-29)23-42/h1-10,17,26-31H,11-16,18-23H2.
What are the key properties of 3-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]-4-carbazol-9-ylbenzonitrile?
3-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]-4-carbazol-9-ylbenzonitrile has a molecular weight of 615.83 g/mol, XLogP of 9.44, 4 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-carbazol-9-ylbenzonitrile is sourced from PubChem (CID 177108866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).