9-(3,5-dimethylphenyl)-4-(2,2-dimethylpropyl)-12-methyl-3,7-dithia-5,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaene

C21H23N3S2 — CID 164777277

IUPAC9-(3,5-dimethylphenyl)-4-(2,2-dimethylpropyl)-12-methyl-3,7-dithia-5,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaene
SMILESCc1cc(C)cc(-c2nnc(C)c3c2sc2nc(CC(C)(C)C)sc23)c1
InChIInChI=1S/C21H23N3S2/c1-11-7-12(2)9-14(8-11)17-18-16(13(3)23-24-17)19-20(26-18)22-15(25-19)10-21(4,5)6/h7-9H,10H2,1-6H3
InChIKeyGXZKWPFSFSTPBQ-UHFFFAOYSA-N
MW381.57 g/mol
LogP6.48
Rot. Bonds2

About 9-(3,5-dimethylphenyl)-4-(2,2-dimethylpropyl)-12-methyl-3,7-dithia-5,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaene

9-(3,5-dimethylphenyl)-4-(2,2-dimethylpropyl)-12-methyl-3,7-dithia-5,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaene (PubChem CID 164777277) has the molecular formula C21H23N3S2 and a molecular weight of 381.57 g/mol. Its IUPAC name is 9-(3,5-dimethylphenyl)-4-(2,2-dimethylpropyl)-12-methyl-3,7-dithia-5,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaene.

Molecular Properties

Compound Name9-(3,5-dimethylphenyl)-4-(2,2-dimethylpropyl)-12-methyl-3,7-dithia-5,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaene
PubChem CID164777277
Molecular FormulaC21H23N3S2
Molecular Weight381.57 g/mol
Exact Mass381.13
IUPAC Name9-(3,5-dimethylphenyl)-4-(2,2-dimethylpropyl)-12-methyl-3,7-dithia-5,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaene
SMILESCc1cc(C)cc(-c2nnc(C)c3c2sc2nc(CC(C)(C)C)sc23)c1
InChIInChI=1S/C21H23N3S2/c1-11-7-12(2)9-14(8-11)17-18-16(13(3)23-24-17)19-20(26-18)22-15(25-19)10-21(4,5)6/h7-9H,10H2,1-6H3
InChIKeyGXZKWPFSFSTPBQ-UHFFFAOYSA-N
XLogP6.48
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.57
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 9-(3,5-dimethylphenyl)-4-(2,2-dimethylpropyl)-12-methyl-3,7-dithia-5,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(3,5-dimethylphenyl)-4-(2,2-dimethylpropyl)-12-methyl-3,7-dithia-5,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaene?
The IUPAC name of 9-(3,5-dimethylphenyl)-4-(2,2-dimethylpropyl)-12-methyl-3,7-dithia-5,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaene (CID 164777277) is 9-(3,5-dimethylphenyl)-4-(2,2-dimethylpropyl)-12-methyl-3,7-dithia-5,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaene.
What is the SMILES notation for 9-(3,5-dimethylphenyl)-4-(2,2-dimethylpropyl)-12-methyl-3,7-dithia-5,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaene?
The canonical SMILES for 9-(3,5-dimethylphenyl)-4-(2,2-dimethylpropyl)-12-methyl-3,7-dithia-5,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaene is Cc1cc(C)cc(-c2nnc(C)c3c2sc2nc(CC(C)(C)C)sc23)c1.
What is the InChIKey of 9-(3,5-dimethylphenyl)-4-(2,2-dimethylpropyl)-12-methyl-3,7-dithia-5,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaene?
The InChIKey is GXZKWPFSFSTPBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3S2/c1-11-7-12(2)9-14(8-11)17-18-16(13(3)23-24-17)19-20(26-18)22-15(25-19)10-21(4,5)6/h7-9H,10H2,1-6H3.
What are the key properties of 9-(3,5-dimethylphenyl)-4-(2,2-dimethylpropyl)-12-methyl-3,7-dithia-5,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaene?
9-(3,5-dimethylphenyl)-4-(2,2-dimethylpropyl)-12-methyl-3,7-dithia-5,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaene has a molecular weight of 381.57 g/mol, XLogP of 6.48, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3,5-dimethylphenyl)-4-(2,2-dimethylpropyl)-12-methyl-3,7-dithia-5,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaene is sourced from PubChem (CID 164777277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).