9-[4-[4-(1-adamantyl)phenyl]-6-carbazol-9-yl-1,3,5-triazin-2-yl]carbazole-3-carbonitrile

C44H34N6 — CID 171574338

IUPAC9-[4-[4-(1-adamantyl)phenyl]-6-carbazol-9-yl-1,3,5-triazin-2-yl]carbazole-3-carbonitrile
SMILESN#Cc1ccc2c(c1)c1ccccc1n2-c1nc(-c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)nc(-n2c3ccccc3c3ccccc32)n1
InChIInChI=1S/C44H34N6/c45-26-27-13-18-40-36(22-27)35-9-3-6-12-39(35)50(40)43-47-41(31-14-16-32(17-15-31)44-23-28-19-29(24-44)21-30(20-28)25-44)46-42(48-43)49-37-10-4-1-7-33(37)34-8-2-5-11-38(34)49/h1-18,22,28-30H,19-21,23-25H2
InChIKeyJCDISHLFGOAXOD-UHFFFAOYSA-N
MW646.80 g/mol
LogP10.07
Rot. Bonds4

About 9-[4-[4-(1-adamantyl)phenyl]-6-carbazol-9-yl-1,3,5-triazin-2-yl]carbazole-3-carbonitrile

9-[4-[4-(1-adamantyl)phenyl]-6-carbazol-9-yl-1,3,5-triazin-2-yl]carbazole-3-carbonitrile (PubChem CID 171574338) has the molecular formula C44H34N6 and a molecular weight of 646.80 g/mol. Its IUPAC name is 9-[4-[4-(1-adamantyl)phenyl]-6-carbazol-9-yl-1,3,5-triazin-2-yl]carbazole-3-carbonitrile.

Molecular Properties

Compound Name9-[4-[4-(1-adamantyl)phenyl]-6-carbazol-9-yl-1,3,5-triazin-2-yl]carbazole-3-carbonitrile
PubChem CID171574338
Molecular FormulaC44H34N6
Molecular Weight646.80 g/mol
Exact Mass646.28
IUPAC Name9-[4-[4-(1-adamantyl)phenyl]-6-carbazol-9-yl-1,3,5-triazin-2-yl]carbazole-3-carbonitrile
SMILESN#Cc1ccc2c(c1)c1ccccc1n2-c1nc(-c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)nc(-n2c3ccccc3c3ccccc32)n1
InChIInChI=1S/C44H34N6/c45-26-27-13-18-40-36(22-27)35-9-3-6-12-39(35)50(40)43-47-41(31-14-16-32(17-15-31)44-23-28-19-29(24-44)21-30(20-28)25-44)46-42(48-43)49-37-10-4-1-7-33(37)34-8-2-5-11-38(34)49/h1-18,22,28-30H,19-21,23-25H2
InChIKeyJCDISHLFGOAXOD-UHFFFAOYSA-N
XLogP10.07
TPSA72.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.80
LogP ≤ 510.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

9-[4-[4-[2-[4-(1-adamantyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole-3-carbonitrile
CID 168808492
3-[4-(1-adamantyl)phenyl]-9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole
CID 171574335
9-[4-[4-(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]carbazole
CID 171574370
9-[4-[4-[4-(1-adamantyl)phenyl]-6-dibenzofuran-4-yl-1,3,5-triazin-2-yl]phenyl]carbazole-3-carbonitrile
CID 168808359
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
4-[4-[9-(4-cyanophenyl)-6-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]carbazol-2-yl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 174078976
3-[3-[4,6-bis[4-(1-adamantyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 168808089
4-[3-[4-[4-(1-adamantyl)phenyl]-6-[3-(4-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 168808424
[4-[6-[4-(1-adamantyl)phenyl]-2-carbazol-9-ylpyrimidin-4-yl]phenyl]-triphenylsilane
CID 171574383
4-[4,6-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-1,3,5-triazin-2-yl]benzonitrile
CID 118259280
4-[5-[4-[4-(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-2-phenylphenyl]benzonitrile
CID 168808497

Frequently Asked Questions

What is the IUPAC name of 9-[4-[4-(1-adamantyl)phenyl]-6-carbazol-9-yl-1,3,5-triazin-2-yl]carbazole-3-carbonitrile?
The IUPAC name of 9-[4-[4-(1-adamantyl)phenyl]-6-carbazol-9-yl-1,3,5-triazin-2-yl]carbazole-3-carbonitrile (CID 171574338) is 9-[4-[4-(1-adamantyl)phenyl]-6-carbazol-9-yl-1,3,5-triazin-2-yl]carbazole-3-carbonitrile.
What is the SMILES notation for 9-[4-[4-(1-adamantyl)phenyl]-6-carbazol-9-yl-1,3,5-triazin-2-yl]carbazole-3-carbonitrile?
The canonical SMILES for 9-[4-[4-(1-adamantyl)phenyl]-6-carbazol-9-yl-1,3,5-triazin-2-yl]carbazole-3-carbonitrile is N#Cc1ccc2c(c1)c1ccccc1n2-c1nc(-c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)nc(-n2c3ccccc3c3ccccc32)n1.
What is the InChIKey of 9-[4-[4-(1-adamantyl)phenyl]-6-carbazol-9-yl-1,3,5-triazin-2-yl]carbazole-3-carbonitrile?
The InChIKey is JCDISHLFGOAXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H34N6/c45-26-27-13-18-40-36(22-27)35-9-3-6-12-39(35)50(40)43-47-41(31-14-16-32(17-15-31)44-23-28-19-29(24-44)21-30(20-28)25-44)46-42(48-43)49-37-10-4-1-7-33(37)34-8-2-5-11-38(34)49/h1-18,22,28-30H,19-21,23-25H2.
What are the key properties of 9-[4-[4-(1-adamantyl)phenyl]-6-carbazol-9-yl-1,3,5-triazin-2-yl]carbazole-3-carbonitrile?
9-[4-[4-(1-adamantyl)phenyl]-6-carbazol-9-yl-1,3,5-triazin-2-yl]carbazole-3-carbonitrile has a molecular weight of 646.80 g/mol, XLogP of 10.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[4-(1-adamantyl)phenyl]-6-carbazol-9-yl-1,3,5-triazin-2-yl]carbazole-3-carbonitrile is sourced from PubChem (CID 171574338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).