7-[4-[4-(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophene-3-carbonitrile

C38H30N4S — CID 168808563

IUPAC7-[4-[4-(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophene-3-carbonitrile
SMILESN#Cc1ccc2c(c1)sc1cc(-c3nc(-c4ccccc4)nc(-c4ccc(C56CC7CC(CC(C7)C5)C6)cc4)n3)ccc12
InChIInChI=1S/C38H30N4S/c39-22-23-6-12-31-32-13-9-29(18-34(32)43-33(31)17-23)37-41-35(27-4-2-1-3-5-27)40-36(42-37)28-7-10-30(11-8-28)38-19-24-14-25(20-38)16-26(15-24)21-38/h1-13,17-18,24-26H,14-16,19-21H2
InChIKeyJGOYGYOVSAVCRO-UHFFFAOYSA-N
MW574.75 g/mol
LogP9.58
Rot. Bonds4

About 7-[4-[4-(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophene-3-carbonitrile

7-[4-[4-(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophene-3-carbonitrile (PubChem CID 168808563) has the molecular formula C38H30N4S and a molecular weight of 574.75 g/mol. Its IUPAC name is 7-[4-[4-(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophene-3-carbonitrile.

Molecular Properties

Compound Name7-[4-[4-(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophene-3-carbonitrile
PubChem CID168808563
Molecular FormulaC38H30N4S
Molecular Weight574.75 g/mol
Exact Mass574.22
IUPAC Name7-[4-[4-(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophene-3-carbonitrile
SMILESN#Cc1ccc2c(c1)sc1cc(-c3nc(-c4ccccc4)nc(-c4ccc(C56CC7CC(CC(C7)C5)C6)cc4)n3)ccc12
InChIInChI=1S/C38H30N4S/c39-22-23-6-12-31-32-13-9-29(18-34(32)43-33(31)17-23)37-41-35(27-4-2-1-3-5-27)40-36(42-37)28-7-10-30(11-8-28)38-19-24-14-25(20-38)16-26(15-24)21-38/h1-13,17-18,24-26H,14-16,19-21H2
InChIKeyJGOYGYOVSAVCRO-UHFFFAOYSA-N
XLogP9.58
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.75
LogP ≤ 59.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

8-[4-[4-(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophene-2-carbonitrile
CID 168808081
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-[4-[3-[4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]phenyl]-1-adamantyl]phenyl]benzonitrile
CID 164818815
7-[4-[4-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-[4-[(3R,5S,7S)-3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl]phenyl]-1,3,5-triazin-2-yl]dibenzothiophene-3-carbonitrile
CID 174078931
7-[4-[3-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-5-[(3R,5S,7S)-3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophene-3-carbonitrile
CID 174078335
4-[5-[4-[4-(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-2-phenylphenyl]benzonitrile
CID 168808497
4-[4-[4,6-bis[3-[4-(1-adamantyl)phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 168808054
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
7-[3-[4-[4-(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzofuran-2-carbonitrile
CID 168808515
7-[4-[4-[2-[4-(1-adamantyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzofuran-3-carbonitrile
CID 168807982
5-[4-[3-(1-adamantyl)phenyl]-6-[4-(1-adamantyl)phenyl]-1,3,5-triazin-2-yl]benzene-1,3-dicarbonitrile
CID 168808397

Frequently Asked Questions

What is the IUPAC name of 7-[4-[4-(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophene-3-carbonitrile?
The IUPAC name of 7-[4-[4-(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophene-3-carbonitrile (CID 168808563) is 7-[4-[4-(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophene-3-carbonitrile.
What is the SMILES notation for 7-[4-[4-(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophene-3-carbonitrile?
The canonical SMILES for 7-[4-[4-(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophene-3-carbonitrile is N#Cc1ccc2c(c1)sc1cc(-c3nc(-c4ccccc4)nc(-c4ccc(C56CC7CC(CC(C7)C5)C6)cc4)n3)ccc12.
What is the InChIKey of 7-[4-[4-(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophene-3-carbonitrile?
The InChIKey is JGOYGYOVSAVCRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30N4S/c39-22-23-6-12-31-32-13-9-29(18-34(32)43-33(31)17-23)37-41-35(27-4-2-1-3-5-27)40-36(42-37)28-7-10-30(11-8-28)38-19-24-14-25(20-38)16-26(15-24)21-38/h1-13,17-18,24-26H,14-16,19-21H2.
What are the key properties of 7-[4-[4-(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophene-3-carbonitrile?
7-[4-[4-(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophene-3-carbonitrile has a molecular weight of 574.75 g/mol, XLogP of 9.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[4-(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophene-3-carbonitrile is sourced from PubChem (CID 168808563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).