5,6-dimethyl-12,13-bis(methylsulfinyl)-2,9-diphenyl-2,4,7,9,11,14-hexazatricyclo[8.4.0.03,8]tetradeca-1(10),3,5,7,11,13-hexaene

C24H22N6O2S2 — CID 58462216

IUPAC5,6-dimethyl-12,13-bis(methylsulfinyl)-2,9-diphenyl-2,4,7,9,11,14-hexazatricyclo[8.4.0.03,8]tetradeca-1(10),3,5,7,11,13-hexaene
SMILESCc1nc2c(nc1C)N(c1ccccc1)c1nc(S(C)=O)c(S(C)=O)nc1N2c1ccccc1
InChIInChI=1S/C24H22N6O2S2/c1-15-16(2)26-20-19(25-15)29(17-11-7-5-8-12-17)21-22(30(20)18-13-9-6-10-14-18)28-24(34(4)32)23(27-21)33(3)31/h5-14H,1-4H3
InChIKeyWBTQEYJKNMHQRT-UHFFFAOYSA-N
MW490.61 g/mol
LogP4.61
Rot. Bonds4

About 5,6-dimethyl-12,13-bis(methylsulfinyl)-2,9-diphenyl-2,4,7,9,11,14-hexazatricyclo[8.4.0.03,8]tetradeca-1(10),3,5,7,11,13-hexaene

5,6-dimethyl-12,13-bis(methylsulfinyl)-2,9-diphenyl-2,4,7,9,11,14-hexazatricyclo[8.4.0.03,8]tetradeca-1(10),3,5,7,11,13-hexaene (PubChem CID 58462216) has the molecular formula C24H22N6O2S2 and a molecular weight of 490.61 g/mol. Its IUPAC name is 5,6-dimethyl-12,13-bis(methylsulfinyl)-2,9-diphenyl-2,4,7,9,11,14-hexazatricyclo[8.4.0.03,8]tetradeca-1(10),3,5,7,11,13-hexaene.

Molecular Properties

Compound Name5,6-dimethyl-12,13-bis(methylsulfinyl)-2,9-diphenyl-2,4,7,9,11,14-hexazatricyclo[8.4.0.03,8]tetradeca-1(10),3,5,7,11,13-hexaene
PubChem CID58462216
Molecular FormulaC24H22N6O2S2
Molecular Weight490.61 g/mol
Exact Mass490.12
IUPAC Name5,6-dimethyl-12,13-bis(methylsulfinyl)-2,9-diphenyl-2,4,7,9,11,14-hexazatricyclo[8.4.0.03,8]tetradeca-1(10),3,5,7,11,13-hexaene
SMILESCc1nc2c(nc1C)N(c1ccccc1)c1nc(S(C)=O)c(S(C)=O)nc1N2c1ccccc1
InChIInChI=1S/C24H22N6O2S2/c1-15-16(2)26-20-19(25-15)29(17-11-7-5-8-12-17)21-22(30(20)18-13-9-6-10-14-18)28-24(34(4)32)23(27-21)33(3)31/h5-14H,1-4H3
InChIKeyWBTQEYJKNMHQRT-UHFFFAOYSA-N
XLogP4.61
TPSA92.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.61
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5,6-dimethyl-12,13-bis(methylsulfinyl)-2,9-diphenyl-2,4,7,9,11,14-hexazatricyclo[8.4.0.03,8]tetradeca-1(10),3,5,7,11,13-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-12,13-bis(methylsulfinyl)-2,9-diphenyl-2,4,7,9,11,14-hexazatricyclo[8.4.0.03,8]tetradeca-1(10),3,5,7,11,13-hexaene?
The IUPAC name of 5,6-dimethyl-12,13-bis(methylsulfinyl)-2,9-diphenyl-2,4,7,9,11,14-hexazatricyclo[8.4.0.03,8]tetradeca-1(10),3,5,7,11,13-hexaene (CID 58462216) is 5,6-dimethyl-12,13-bis(methylsulfinyl)-2,9-diphenyl-2,4,7,9,11,14-hexazatricyclo[8.4.0.03,8]tetradeca-1(10),3,5,7,11,13-hexaene.
What is the SMILES notation for 5,6-dimethyl-12,13-bis(methylsulfinyl)-2,9-diphenyl-2,4,7,9,11,14-hexazatricyclo[8.4.0.03,8]tetradeca-1(10),3,5,7,11,13-hexaene?
The canonical SMILES for 5,6-dimethyl-12,13-bis(methylsulfinyl)-2,9-diphenyl-2,4,7,9,11,14-hexazatricyclo[8.4.0.03,8]tetradeca-1(10),3,5,7,11,13-hexaene is Cc1nc2c(nc1C)N(c1ccccc1)c1nc(S(C)=O)c(S(C)=O)nc1N2c1ccccc1.
What is the InChIKey of 5,6-dimethyl-12,13-bis(methylsulfinyl)-2,9-diphenyl-2,4,7,9,11,14-hexazatricyclo[8.4.0.03,8]tetradeca-1(10),3,5,7,11,13-hexaene?
The InChIKey is WBTQEYJKNMHQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O2S2/c1-15-16(2)26-20-19(25-15)29(17-11-7-5-8-12-17)21-22(30(20)18-13-9-6-10-14-18)28-24(34(4)32)23(27-21)33(3)31/h5-14H,1-4H3.
What are the key properties of 5,6-dimethyl-12,13-bis(methylsulfinyl)-2,9-diphenyl-2,4,7,9,11,14-hexazatricyclo[8.4.0.03,8]tetradeca-1(10),3,5,7,11,13-hexaene?
5,6-dimethyl-12,13-bis(methylsulfinyl)-2,9-diphenyl-2,4,7,9,11,14-hexazatricyclo[8.4.0.03,8]tetradeca-1(10),3,5,7,11,13-hexaene has a molecular weight of 490.61 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-12,13-bis(methylsulfinyl)-2,9-diphenyl-2,4,7,9,11,14-hexazatricyclo[8.4.0.03,8]tetradeca-1(10),3,5,7,11,13-hexaene is sourced from PubChem (CID 58462216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).