4-methyl-6,11-diphenyl-2-sulfanylidene-1,5,6,10,13-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10-tetraene-8-carbonitrile

C22H16N6S — CID 12062641

IUPAC4-methyl-6,11-diphenyl-2-sulfanylidene-1,5,6,10,13-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10-tetraene-8-carbonitrile
SMILESCc1nn(-c2ccccc2)c2c(C#N)c3n(c(=S)c12)NCC(c1ccccc1)=N3
InChIInChI=1S/C22H16N6S/c1-14-19-20(27(26-14)16-10-6-3-7-11-16)17(12-23)21-25-18(13-24-28(21)22(19)29)15-8-4-2-5-9-15/h2-11,24H,13H2,1H3
InChIKeyCTINVKWWYWGMOX-UHFFFAOYSA-N
MW396.48 g/mol
LogP4.41
Rot. Bonds2

About 4-methyl-6,11-diphenyl-2-sulfanylidene-1,5,6,10,13-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10-tetraene-8-carbonitrile

4-methyl-6,11-diphenyl-2-sulfanylidene-1,5,6,10,13-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10-tetraene-8-carbonitrile (PubChem CID 12062641) has the molecular formula C22H16N6S and a molecular weight of 396.48 g/mol. Its IUPAC name is 4-methyl-6,11-diphenyl-2-sulfanylidene-1,5,6,10,13-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10-tetraene-8-carbonitrile.

Molecular Properties

Compound Name4-methyl-6,11-diphenyl-2-sulfanylidene-1,5,6,10,13-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10-tetraene-8-carbonitrile
PubChem CID12062641
Molecular FormulaC22H16N6S
Molecular Weight396.48 g/mol
Exact Mass396.12
IUPAC Name4-methyl-6,11-diphenyl-2-sulfanylidene-1,5,6,10,13-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10-tetraene-8-carbonitrile
SMILESCc1nn(-c2ccccc2)c2c(C#N)c3n(c(=S)c12)NCC(c1ccccc1)=N3
InChIInChI=1S/C22H16N6S/c1-14-19-20(27(26-14)16-10-6-3-7-11-16)17(12-23)21-25-18(13-24-28(21)22(19)29)15-8-4-2-5-9-15/h2-11,24H,13H2,1H3
InChIKeyCTINVKWWYWGMOX-UHFFFAOYSA-N
XLogP4.41
TPSA70.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-methyl-6,11-diphenyl-2-sulfanylidene-1,5,6,10,13-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10-tetraene-8-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methyl-6,11-diphenyl-2-sulfanylidene-1,5,6,10,13-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10-tetraene-8-carbonitrile?
The IUPAC name of 4-methyl-6,11-diphenyl-2-sulfanylidene-1,5,6,10,13-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10-tetraene-8-carbonitrile (CID 12062641) is 4-methyl-6,11-diphenyl-2-sulfanylidene-1,5,6,10,13-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10-tetraene-8-carbonitrile.
What is the SMILES notation for 4-methyl-6,11-diphenyl-2-sulfanylidene-1,5,6,10,13-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10-tetraene-8-carbonitrile?
The canonical SMILES for 4-methyl-6,11-diphenyl-2-sulfanylidene-1,5,6,10,13-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10-tetraene-8-carbonitrile is Cc1nn(-c2ccccc2)c2c(C#N)c3n(c(=S)c12)NCC(c1ccccc1)=N3.
What is the InChIKey of 4-methyl-6,11-diphenyl-2-sulfanylidene-1,5,6,10,13-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10-tetraene-8-carbonitrile?
The InChIKey is CTINVKWWYWGMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N6S/c1-14-19-20(27(26-14)16-10-6-3-7-11-16)17(12-23)21-25-18(13-24-28(21)22(19)29)15-8-4-2-5-9-15/h2-11,24H,13H2,1H3.
What are the key properties of 4-methyl-6,11-diphenyl-2-sulfanylidene-1,5,6,10,13-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10-tetraene-8-carbonitrile?
4-methyl-6,11-diphenyl-2-sulfanylidene-1,5,6,10,13-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10-tetraene-8-carbonitrile has a molecular weight of 396.48 g/mol, XLogP of 4.41, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6,11-diphenyl-2-sulfanylidene-1,5,6,10,13-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10-tetraene-8-carbonitrile is sourced from PubChem (CID 12062641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).