[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]phenyl]sulfonyl-[4-[2-(2,5-dioxopyrrol-1-yl)ethylsulfanyl]-2,3,5,6-tetrafluorophenyl]sulfonylazanide

C39H36F4N4O7S3 — CID 140765401

IUPAC[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]phenyl]sulfonyl-[4-[2-(2,5-dioxopyrrol-1-yl)ethylsulfanyl]-2,3,5,6-tetrafluorophenyl]sulfonylazanide
SMILESCCN(CC)c1ccc2c(-c3ccccc3S(=O)(=O)[N-]S(=O)(=O)c3c(F)c(F)c(SCCN4C(=O)C=CC4=O)c(F)c3F)c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIInChI=1S/C39H36F4N4O7S3/c1-5-45(6-2)23-13-15-25-28(21-23)54-29-22-24(46(7-3)8-4)14-16-26(29)33(25)27-11-9-10-12-30(27)56(50,51)44-57(52,53)39-36(42)34(40)38(35(41)37(39)43)55-20-19-47-31(48)17-18-32(47)49/h9-18,21-22H,5-8,19-20H2,1-4H3
InChIKeyHMNIKCFVUXCJRG-UHFFFAOYSA-N
MW844.93 g/mol
LogP6.89
Rot. Bonds14

About [2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]phenyl]sulfonyl-[4-[2-(2,5-dioxopyrrol-1-yl)ethylsulfanyl]-2,3,5,6-tetrafluorophenyl]sulfonylazanide

[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]phenyl]sulfonyl-[4-[2-(2,5-dioxopyrrol-1-yl)ethylsulfanyl]-2,3,5,6-tetrafluorophenyl]sulfonylazanide (PubChem CID 140765401) has the molecular formula C39H36F4N4O7S3 and a molecular weight of 844.93 g/mol. Its IUPAC name is [2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]phenyl]sulfonyl-[4-[2-(2,5-dioxopyrrol-1-yl)ethylsulfanyl]-2,3,5,6-tetrafluorophenyl]sulfonylazanide.

Molecular Properties

Compound Name[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]phenyl]sulfonyl-[4-[2-(2,5-dioxopyrrol-1-yl)ethylsulfanyl]-2,3,5,6-tetrafluorophenyl]sulfonylazanide
PubChem CID140765401
Molecular FormulaC39H36F4N4O7S3
Molecular Weight844.93 g/mol
Exact Mass844.17
IUPAC Name[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]phenyl]sulfonyl-[4-[2-(2,5-dioxopyrrol-1-yl)ethylsulfanyl]-2,3,5,6-tetrafluorophenyl]sulfonylazanide
SMILESCCN(CC)c1ccc2c(-c3ccccc3S(=O)(=O)[N-]S(=O)(=O)c3c(F)c(F)c(SCCN4C(=O)C=CC4=O)c(F)c3F)c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIInChI=1S/C39H36F4N4O7S3/c1-5-45(6-2)23-13-15-25-28(21-23)54-29-22-24(46(7-3)8-4)14-16-26(29)33(25)27-11-9-10-12-30(27)56(50,51)44-57(52,53)39-36(42)34(40)38(35(41)37(39)43)55-20-19-47-31(48)17-18-32(47)49/h9-18,21-22H,5-8,19-20H2,1-4H3
InChIKeyHMNIKCFVUXCJRG-UHFFFAOYSA-N
XLogP6.89
TPSA139.15 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.93
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzene-1,3-disulfonate;hydron
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[9-[2-[diethyl(nitrosooxy)-λ4-sulfanyl]phenyl]-6-[ethyl(phenylsulfanylmethyl)amino]xanthen-3-ylidene]-ethyl-(phenylsulfanylmethyl)azanium
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2-[3-[ethyl(3-phenylsulfanylpropyl)amino]-6-[ethyl(3-phenylsulfanylpropyl)azaniumylidene]xanthen-9-yl]benzenesulfonate
CID 154627238
[6-(diethylamino)-9-[2-[[3-[4-(2,5-dioxopyrrol-1-yl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonylsulfamoyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 129164536
[6-(diethylamino)-9-(2-hydroperoxyphenyl)xanthen-3-ylidene]-diethylazanium
CID 129107919
[6-(diethylamino)-9-(2-formyloxyphenyl)xanthen-3-ylidene]-diethylazanium
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[6-(diethylamino)-9-(2-sulfophenyl)xanthen-3-ylidene]-ethyl-(3-trimethoxysilylpropyl)azanium
CID 164776745
4-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-3-(4-methylpiperazin-1-yl)sulfonylbenzenesulfonate
CID 58729531
[6-(diethylamino)-9-[4-methylsulfonyl-2-(trioxidanylsulfanyl)phenyl]xanthen-3-ylidene]-diethylazanium
CID 58729586
[9-(4-chlorosulfonyl-2-sulfanylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
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Frequently Asked Questions

What is the IUPAC name of [2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]phenyl]sulfonyl-[4-[2-(2,5-dioxopyrrol-1-yl)ethylsulfanyl]-2,3,5,6-tetrafluorophenyl]sulfonylazanide?
The IUPAC name of [2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]phenyl]sulfonyl-[4-[2-(2,5-dioxopyrrol-1-yl)ethylsulfanyl]-2,3,5,6-tetrafluorophenyl]sulfonylazanide (CID 140765401) is [2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]phenyl]sulfonyl-[4-[2-(2,5-dioxopyrrol-1-yl)ethylsulfanyl]-2,3,5,6-tetrafluorophenyl]sulfonylazanide.
What is the SMILES notation for [2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]phenyl]sulfonyl-[4-[2-(2,5-dioxopyrrol-1-yl)ethylsulfanyl]-2,3,5,6-tetrafluorophenyl]sulfonylazanide?
The canonical SMILES for [2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]phenyl]sulfonyl-[4-[2-(2,5-dioxopyrrol-1-yl)ethylsulfanyl]-2,3,5,6-tetrafluorophenyl]sulfonylazanide is CCN(CC)c1ccc2c(-c3ccccc3S(=O)(=O)[N-]S(=O)(=O)c3c(F)c(F)c(SCCN4C(=O)C=CC4=O)c(F)c3F)c3ccc(=[N+](CC)CC)cc-3oc2c1.
What is the InChIKey of [2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]phenyl]sulfonyl-[4-[2-(2,5-dioxopyrrol-1-yl)ethylsulfanyl]-2,3,5,6-tetrafluorophenyl]sulfonylazanide?
The InChIKey is HMNIKCFVUXCJRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36F4N4O7S3/c1-5-45(6-2)23-13-15-25-28(21-23)54-29-22-24(46(7-3)8-4)14-16-26(29)33(25)27-11-9-10-12-30(27)56(50,51)44-57(52,53)39-36(42)34(40)38(35(41)37(39)43)55-20-19-47-31(48)17-18-32(47)49/h9-18,21-22H,5-8,19-20H2,1-4H3.
What are the key properties of [2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]phenyl]sulfonyl-[4-[2-(2,5-dioxopyrrol-1-yl)ethylsulfanyl]-2,3,5,6-tetrafluorophenyl]sulfonylazanide?
[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]phenyl]sulfonyl-[4-[2-(2,5-dioxopyrrol-1-yl)ethylsulfanyl]-2,3,5,6-tetrafluorophenyl]sulfonylazanide has a molecular weight of 844.93 g/mol, XLogP of 6.89, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]phenyl]sulfonyl-[4-[2-(2,5-dioxopyrrol-1-yl)ethylsulfanyl]-2,3,5,6-tetrafluorophenyl]sulfonylazanide is sourced from PubChem (CID 140765401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).