[4-[2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]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

C60H66F4N4O9S3 — CID 140720571

About [4-[2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]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-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]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 140720571) has the molecular formula C60H66F4N4O9S3 and a molecular weight of 1159.40 g/mol. Its IUPAC name is [4-[2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]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-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]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: 140720571
• Molecular Formula: C60H66F4N4O9S3
• Molecular Weight: 1159.40 g/mol
• Exact Mass: 1158.39
• IUPAC Name: [4-[2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]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)OCCNC(=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/C60H65F4N4O9S3/c1-12-60(10,11)58(69)75-28-27-65-59(70)76-29-30-78-56-50(61)52(63)57(53(64)51(56)62)80(73,74)68-79(71,72)48-22-14-13-17-45(48)49-43-25-23-37(66-54-39(33(2)3)18-15-19-40(54)34(4)5)31-46(43)77-47-32-38(24-26-44(47)49)67-55-41(35(6)7)20-16-21-42(55)36(8)9/h13-26,31-36H,12,27-30H2,1-11H3,(H,65,70)(H,66,67)/q-1/p+1
• InChIKey: LWHLNYPIEAIZDP-UHFFFAOYSA-O
• XLogP: 13.56
• TPSA: 186.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1159.40
LogP ≤ 5	13.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]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-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]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 140720571) is [4-[2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]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-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]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-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]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)OCCNC(=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-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]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 LWHLNYPIEAIZDP-UHFFFAOYSA-O. The full InChI is InChI=1S/C60H65F4N4O9S3/c1-12-60(10,11)58(69)75-28-27-65-59(70)76-29-30-78-56-50(61)52(63)57(53(64)51(56)62)80(73,74)68-79(71,72)48-22-14-13-17-45(48)49-43-25-23-37(66-54-39(33(2)3)18-15-19-40(54)34(4)5)31-46(43)77-47-32-38(24-26-44(47)49)67-55-41(35(6)7)20-16-21-42(55)36(8)9/h13-26,31-36H,12,27-30H2,1-11H3,(H,65,70)(H,66,67)/q-1/p+1.

What are the key properties of [4-[2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]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-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]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 1159.40 g/mol, XLogP of 13.56, 21 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]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 140720571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).