[4-[2-(2,2-dimethylbutanoyloxy)ethylsulfanyl]-2,3,5,6-tetrafluorophenyl]sulfonyl-[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]azaniumylidenexanthen-9-yl]phenyl]sulfonylazanide

C57H61F4N3O7S3 — CID 140720540

About [4-[2-(2,2-dimethylbutanoyloxy)ethylsulfanyl]-2,3,5,6-tetrafluorophenyl]sulfonyl-[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]azaniumylidenexanthen-9-yl]phenyl]sulfonylazanide

[4-[2-(2,2-dimethylbutanoyloxy)ethylsulfanyl]-2,3,5,6-tetrafluorophenyl]sulfonyl-[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]azaniumylidenexanthen-9-yl]phenyl]sulfonylazanide (PubChem CID 140720540) has the molecular formula C57H61F4N3O7S3 and a molecular weight of 1072.32 g/mol. Its IUPAC name is [4-[2-(2,2-dimethylbutanoyloxy)ethylsulfanyl]-2,3,5,6-tetrafluorophenyl]sulfonyl-[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]azaniumylidenexanthen-9-yl]phenyl]sulfonylazanide.

Molecular Properties

• Compound Name: [4-[2-(2,2-dimethylbutanoyloxy)ethylsulfanyl]-2,3,5,6-tetrafluorophenyl]sulfonyl-[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]azaniumylidenexanthen-9-yl]phenyl]sulfonylazanide
• PubChem CID: 140720540
• Molecular Formula: C57H61F4N3O7S3
• Molecular Weight: 1072.32 g/mol
• Exact Mass: 1071.36
• IUPAC Name: [4-[2-(2,2-dimethylbutanoyloxy)ethylsulfanyl]-2,3,5,6-tetrafluorophenyl]sulfonyl-[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]azaniumylidenexanthen-9-yl]phenyl]sulfonylazanide
• SMILES: CCC(C)(C)C(=O)OCCSc1c(F)c(F)c(S(=O)(=O)[N-]S(=O)(=O)c2ccccc2-c2c3cc/c(=[NH+]/c4c(C(C)C)cccc4C(C)C)cc-3oc3cc(Nc4c(C(C)C)cccc4C(C)C)ccc23)c(F)c1F
• InChI: InChI=1S/C57H60F4N3O7S3/c1-12-57(10,11)56(65)70-27-28-72-54-48(58)50(60)55(51(61)49(54)59)74(68,69)64-73(66,67)46-22-14-13-17-43(46)47-41-25-23-35(62-52-37(31(2)3)18-15-19-38(52)32(4)5)29-44(41)71-45-30-36(24-26-42(45)47)63-53-39(33(6)7)20-16-21-40(53)34(8)9/h13-26,29-34H,12,27-28H2,1-11H3,(H,62,63)/q-1/p+1
• InChIKey: CDBCNEBXJLXNIZ-UHFFFAOYSA-O
• XLogP: 13.83
• TPSA: 147.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1072.32
LogP ≤ 5	13.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[2-(2,2-dimethylbutanoyloxy)ethylsulfanyl]-2,3,5,6-tetrafluorophenyl]sulfonyl-[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]azaniumylidenexanthen-9-yl]phenyl]sulfonylazanide?

The IUPAC name of [4-[2-(2,2-dimethylbutanoyloxy)ethylsulfanyl]-2,3,5,6-tetrafluorophenyl]sulfonyl-[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]azaniumylidenexanthen-9-yl]phenyl]sulfonylazanide (CID 140720540) is [4-[2-(2,2-dimethylbutanoyloxy)ethylsulfanyl]-2,3,5,6-tetrafluorophenyl]sulfonyl-[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]azaniumylidenexanthen-9-yl]phenyl]sulfonylazanide.

What is the SMILES notation for [4-[2-(2,2-dimethylbutanoyloxy)ethylsulfanyl]-2,3,5,6-tetrafluorophenyl]sulfonyl-[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]azaniumylidenexanthen-9-yl]phenyl]sulfonylazanide?

The canonical SMILES for [4-[2-(2,2-dimethylbutanoyloxy)ethylsulfanyl]-2,3,5,6-tetrafluorophenyl]sulfonyl-[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]azaniumylidenexanthen-9-yl]phenyl]sulfonylazanide is CCC(C)(C)C(=O)OCCSc1c(F)c(F)c(S(=O)(=O)[N-]S(=O)(=O)c2ccccc2-c2c3cc/c(=[NH+]/c4c(C(C)C)cccc4C(C)C)cc-3oc3cc(Nc4c(C(C)C)cccc4C(C)C)ccc23)c(F)c1F.

What is the InChIKey of [4-[2-(2,2-dimethylbutanoyloxy)ethylsulfanyl]-2,3,5,6-tetrafluorophenyl]sulfonyl-[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]azaniumylidenexanthen-9-yl]phenyl]sulfonylazanide?

The InChIKey is CDBCNEBXJLXNIZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C57H60F4N3O7S3/c1-12-57(10,11)56(65)70-27-28-72-54-48(58)50(60)55(51(61)49(54)59)74(68,69)64-73(66,67)46-22-14-13-17-43(46)47-41-25-23-35(62-52-37(31(2)3)18-15-19-38(52)32(4)5)29-44(41)71-45-30-36(24-26-42(45)47)63-53-39(33(6)7)20-16-21-40(53)34(8)9/h13-26,29-34H,12,27-28H2,1-11H3,(H,62,63)/q-1/p+1.

What are the key properties of [4-[2-(2,2-dimethylbutanoyloxy)ethylsulfanyl]-2,3,5,6-tetrafluorophenyl]sulfonyl-[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]azaniumylidenexanthen-9-yl]phenyl]sulfonylazanide?

[4-[2-(2,2-dimethylbutanoyloxy)ethylsulfanyl]-2,3,5,6-tetrafluorophenyl]sulfonyl-[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]azaniumylidenexanthen-9-yl]phenyl]sulfonylazanide has a molecular weight of 1072.32 g/mol, XLogP of 13.83, 18 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-(2,2-dimethylbutanoyloxy)ethylsulfanyl]-2,3,5,6-tetrafluorophenyl]sulfonyl-[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]azaniumylidenexanthen-9-yl]phenyl]sulfonylazanide is sourced from PubChem (CID 140720540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).