2-[(6-cyclohexyldibenzothiophen-4-yl)-methylamino]benzonitrile

C26H24N2S — CID 134528060

IUPAC2-[(6-cyclohexyldibenzothiophen-4-yl)-methylamino]benzonitrile
SMILESCN(c1ccccc1C#N)c1cccc2c1sc1c(C3CCCCC3)cccc12
InChIInChI=1S/C26H24N2S/c1-28(23-15-6-5-11-19(23)17-27)24-16-8-14-22-21-13-7-12-20(25(21)29-26(22)24)18-9-3-2-4-10-18/h5-8,11-16,18H,2-4,9-10H2,1H3
InChIKeyKTRWXZRZBRTANR-UHFFFAOYSA-N
MW396.56 g/mol
LogP7.74
Rot. Bonds3

About 2-[(6-cyclohexyldibenzothiophen-4-yl)-methylamino]benzonitrile

2-[(6-cyclohexyldibenzothiophen-4-yl)-methylamino]benzonitrile (PubChem CID 134528060) has the molecular formula C26H24N2S and a molecular weight of 396.56 g/mol. Its IUPAC name is 2-[(6-cyclohexyldibenzothiophen-4-yl)-methylamino]benzonitrile.

Molecular Properties

Compound Name2-[(6-cyclohexyldibenzothiophen-4-yl)-methylamino]benzonitrile
PubChem CID134528060
Molecular FormulaC26H24N2S
Molecular Weight396.56 g/mol
Exact Mass396.17
IUPAC Name2-[(6-cyclohexyldibenzothiophen-4-yl)-methylamino]benzonitrile
SMILESCN(c1ccccc1C#N)c1cccc2c1sc1c(C3CCCCC3)cccc12
InChIInChI=1S/C26H24N2S/c1-28(23-15-6-5-11-19(23)17-27)24-16-8-14-22-21-13-7-12-20(25(21)29-26(22)24)18-9-3-2-4-10-18/h5-8,11-16,18H,2-4,9-10H2,1H3
InChIKeyKTRWXZRZBRTANR-UHFFFAOYSA-N
XLogP7.74
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.56
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-cyclohexyldibenzothiophen-4-yl)-methylamino]benzonitrile?
The IUPAC name of 2-[(6-cyclohexyldibenzothiophen-4-yl)-methylamino]benzonitrile (CID 134528060) is 2-[(6-cyclohexyldibenzothiophen-4-yl)-methylamino]benzonitrile.
What is the SMILES notation for 2-[(6-cyclohexyldibenzothiophen-4-yl)-methylamino]benzonitrile?
The canonical SMILES for 2-[(6-cyclohexyldibenzothiophen-4-yl)-methylamino]benzonitrile is CN(c1ccccc1C#N)c1cccc2c1sc1c(C3CCCCC3)cccc12.
What is the InChIKey of 2-[(6-cyclohexyldibenzothiophen-4-yl)-methylamino]benzonitrile?
The InChIKey is KTRWXZRZBRTANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2S/c1-28(23-15-6-5-11-19(23)17-27)24-16-8-14-22-21-13-7-12-20(25(21)29-26(22)24)18-9-3-2-4-10-18/h5-8,11-16,18H,2-4,9-10H2,1H3.
What are the key properties of 2-[(6-cyclohexyldibenzothiophen-4-yl)-methylamino]benzonitrile?
2-[(6-cyclohexyldibenzothiophen-4-yl)-methylamino]benzonitrile has a molecular weight of 396.56 g/mol, XLogP of 7.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-cyclohexyldibenzothiophen-4-yl)-methylamino]benzonitrile is sourced from PubChem (CID 134528060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).