[2-[3-[2-(2,2-dimethylbutanoyloxymethyl)-6-methylanilino]-6-(2,6-dimethylphenyl)azaniumylidenexanthen-9-yl]phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide

C42H40F3N3O7S2 — CID 140720549

About [2-[3-[2-(2,2-dimethylbutanoyloxymethyl)-6-methylanilino]-6-(2,6-dimethylphenyl)azaniumylidenexanthen-9-yl]phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide

[2-[3-[2-(2,2-dimethylbutanoyloxymethyl)-6-methylanilino]-6-(2,6-dimethylphenyl)azaniumylidenexanthen-9-yl]phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide (PubChem CID 140720549) has the molecular formula C42H40F3N3O7S2 and a molecular weight of 819.92 g/mol. Its IUPAC name is [2-[3-[2-(2,2-dimethylbutanoyloxymethyl)-6-methylanilino]-6-(2,6-dimethylphenyl)azaniumylidenexanthen-9-yl]phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide.

Molecular Properties

• Compound Name: [2-[3-[2-(2,2-dimethylbutanoyloxymethyl)-6-methylanilino]-6-(2,6-dimethylphenyl)azaniumylidenexanthen-9-yl]phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide
• PubChem CID: 140720549
• Molecular Formula: C42H40F3N3O7S2
• Molecular Weight: 819.92 g/mol
• Exact Mass: 819.23
• IUPAC Name: [2-[3-[2-(2,2-dimethylbutanoyloxymethyl)-6-methylanilino]-6-(2,6-dimethylphenyl)azaniumylidenexanthen-9-yl]phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide
• SMILES: CCC(C)(C)C(=O)OCc1cccc(C)c1Nc1ccc2c(-c3ccccc3S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)c3cc/c(=[NH+]\c4c(C)cccc4C)cc-3oc2c1
• InChI: InChI=1S/C42H39F3N3O7S2/c1-7-41(5,6)40(49)54-24-28-15-11-14-27(4)39(28)47-30-19-21-32-35(23-30)55-34-22-29(46-38-25(2)12-10-13-26(38)3)18-20-31(34)37(32)33-16-8-9-17-36(33)56(50,51)48-57(52,53)42(43,44)45/h8-23H,7,24H2,1-6H3,(H,46,47)/q-1/p+1
• InChIKey: CCZPLGXPBHJYMG-UHFFFAOYSA-O
• XLogP: 8.58
• TPSA: 147.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.92
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[3-[2-(2,2-dimethylbutanoyloxymethyl)-6-methylanilino]-6-(2,6-dimethylphenyl)azaniumylidenexanthen-9-yl]phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide?

The IUPAC name of [2-[3-[2-(2,2-dimethylbutanoyloxymethyl)-6-methylanilino]-6-(2,6-dimethylphenyl)azaniumylidenexanthen-9-yl]phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide (CID 140720549) is [2-[3-[2-(2,2-dimethylbutanoyloxymethyl)-6-methylanilino]-6-(2,6-dimethylphenyl)azaniumylidenexanthen-9-yl]phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide.

What is the SMILES notation for [2-[3-[2-(2,2-dimethylbutanoyloxymethyl)-6-methylanilino]-6-(2,6-dimethylphenyl)azaniumylidenexanthen-9-yl]phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide?

The canonical SMILES for [2-[3-[2-(2,2-dimethylbutanoyloxymethyl)-6-methylanilino]-6-(2,6-dimethylphenyl)azaniumylidenexanthen-9-yl]phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide is CCC(C)(C)C(=O)OCc1cccc(C)c1Nc1ccc2c(-c3ccccc3S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)c3cc/c(=[NH+]\c4c(C)cccc4C)cc-3oc2c1.

What is the InChIKey of [2-[3-[2-(2,2-dimethylbutanoyloxymethyl)-6-methylanilino]-6-(2,6-dimethylphenyl)azaniumylidenexanthen-9-yl]phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide?

The InChIKey is CCZPLGXPBHJYMG-UHFFFAOYSA-O. The full InChI is InChI=1S/C42H39F3N3O7S2/c1-7-41(5,6)40(49)54-24-28-15-11-14-27(4)39(28)47-30-19-21-32-35(23-30)55-34-22-29(46-38-25(2)12-10-13-26(38)3)18-20-31(34)37(32)33-16-8-9-17-36(33)56(50,51)48-57(52,53)42(43,44)45/h8-23H,7,24H2,1-6H3,(H,46,47)/q-1/p+1.

What are the key properties of [2-[3-[2-(2,2-dimethylbutanoyloxymethyl)-6-methylanilino]-6-(2,6-dimethylphenyl)azaniumylidenexanthen-9-yl]phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide?

[2-[3-[2-(2,2-dimethylbutanoyloxymethyl)-6-methylanilino]-6-(2,6-dimethylphenyl)azaniumylidenexanthen-9-yl]phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide has a molecular weight of 819.92 g/mol, XLogP of 8.58, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-[2-(2,2-dimethylbutanoyloxymethyl)-6-methylanilino]-6-(2,6-dimethylphenyl)azaniumylidenexanthen-9-yl]phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide is sourced from PubChem (CID 140720549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).