sodium;4-[3-(furan-3-yl)-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-(3-iodo-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridin-5-yl)-N,N-dimethylaniline;hydroxide

C46H40IN6NaO6S2 — CID 158053674

IUPACsodium;4-[3-(furan-3-yl)-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-(3-iodo-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridin-5-yl)-N,N-dimethylaniline;hydroxide
SMILESCN(C)c1ccc(-c2cnc3c(c2)c(-c2ccoc2)cn3SOOc2ccccc2)cc1.CN(C)c1ccc(-c2cnc3c(c2)c(I)cn3SOOc2ccccc2)cc1.[Na+].[OH-]
InChIInChI=1S/C25H21N3O3S.C21H18IN3O2S.Na.H2O/c1-27(2)21-10-8-18(9-11-21)20-14-23-24(19-12-13-29-17-19)16-28(25(23)26-15-20)32-31-30-22-6-4-3-5-7-22;1-24(2)17-10-8-15(9-11-17)16-12-19-20(22)14-25(21(19)23-13-16)28-27-26-18-6-4-3-5-7-18;;/h3-17H,1-2H3;3-14H,1-2H3;;1H2/q;;+1;/p-1
InChIKeyFJTYBALWVWHEIG-UHFFFAOYSA-M
MW986.89 g/mol
LogP9.07
Rot. Bonds13

About sodium;4-[3-(furan-3-yl)-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-(3-iodo-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridin-5-yl)-N,N-dimethylaniline;hydroxide

sodium;4-[3-(furan-3-yl)-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-(3-iodo-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridin-5-yl)-N,N-dimethylaniline;hydroxide (PubChem CID 158053674) has the molecular formula C46H40IN6NaO6S2 and a molecular weight of 986.89 g/mol. Its IUPAC name is sodium;4-[3-(furan-3-yl)-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-(3-iodo-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridin-5-yl)-N,N-dimethylaniline;hydroxide.

Molecular Properties

Compound Namesodium;4-[3-(furan-3-yl)-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-(3-iodo-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridin-5-yl)-N,N-dimethylaniline;hydroxide
PubChem CID158053674
Molecular FormulaC46H40IN6NaO6S2
Molecular Weight986.89 g/mol
Exact Mass986.14
IUPAC Namesodium;4-[3-(furan-3-yl)-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-(3-iodo-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridin-5-yl)-N,N-dimethylaniline;hydroxide
SMILESCN(C)c1ccc(-c2cnc3c(c2)c(-c2ccoc2)cn3SOOc2ccccc2)cc1.CN(C)c1ccc(-c2cnc3c(c2)c(I)cn3SOOc2ccccc2)cc1.[Na+].[OH-]
InChIInChI=1S/C25H21N3O3S.C21H18IN3O2S.Na.H2O/c1-27(2)21-10-8-18(9-11-21)20-14-23-24(19-12-13-29-17-19)16-28(25(23)26-15-20)32-31-30-22-6-4-3-5-7-22;1-24(2)17-10-8-15(9-11-17)16-12-19-20(22)14-25(21(19)23-13-16)28-27-26-18-6-4-3-5-7-18;;/h3-17H,1-2H3;3-14H,1-2H3;;1H2/q;;+1;/p-1
InChIKeyFJTYBALWVWHEIG-UHFFFAOYSA-M
XLogP9.07
TPSA122.18 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500986.89
LogP ≤ 59.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze sodium;4-[3-(furan-3-yl)-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-(3-iodo-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridin-5-yl)-N,N-dimethylaniline;hydroxide with MolForge

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Related Compounds

4-(2-Furyl)-1-[(4-methoxyphenyl)methyl]pyrrolo[2,3-b]pyridine
CID 56681910
4-[3-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline
CID 9904540
1-(Benzenesulfonyl)-3-(furan-3-yl)-5-(2-phenoxy-3-pyridinyl)pyrrolo[2,3-b]pyridine
CID 57830167
9-Phenyl-6-(8-pyrido[2,3-b]indol-9-yldibenzofuran-4-yl)pyrido[2,3-b]indole
CID 58099669
8-[2-[8-(2-Carbazol-9-ylphenyl)dibenzofuran-4-yl]phenyl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 58099718
4-[1-[tert-butyl(dimethyl)silyl]-3-(furan-3-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline
CID 59811991
4-[3-(furan-3-yl)-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline
CID 59812060
[4-(1-Benzenesulfonyl-3-furan-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-phenyl]-dimethyl-amine
CID 59812138
9-[6-(3-Dibenzofuran-2-ylcarbazol-9-yl)-2-pyridinyl]pyrido[2,3-b]indole
CID 89956819
9-(8-Pyrido[2,3-b]indol-9-yldibenzofuran-2-yl)pyrido[2,3-b]indole
CID 90167810
21-(3-Pyrido[2,3-b]indol-9-ylcarbazol-9-yl)-3-oxa-11,14-diazapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(19),2(6),4,7(12),8,10,13(18),14,16,20,22-undecaene
CID 140932079
[3-(Furan-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite
CID 143540401

Frequently Asked Questions

What is the IUPAC name of sodium;4-[3-(furan-3-yl)-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-(3-iodo-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridin-5-yl)-N,N-dimethylaniline;hydroxide?
The IUPAC name of sodium;4-[3-(furan-3-yl)-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-(3-iodo-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridin-5-yl)-N,N-dimethylaniline;hydroxide (CID 158053674) is sodium;4-[3-(furan-3-yl)-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-(3-iodo-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridin-5-yl)-N,N-dimethylaniline;hydroxide.
What is the SMILES notation for sodium;4-[3-(furan-3-yl)-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-(3-iodo-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridin-5-yl)-N,N-dimethylaniline;hydroxide?
The canonical SMILES for sodium;4-[3-(furan-3-yl)-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-(3-iodo-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridin-5-yl)-N,N-dimethylaniline;hydroxide is CN(C)c1ccc(-c2cnc3c(c2)c(-c2ccoc2)cn3SOOc2ccccc2)cc1.CN(C)c1ccc(-c2cnc3c(c2)c(I)cn3SOOc2ccccc2)cc1.[Na+].[OH-].
What is the InChIKey of sodium;4-[3-(furan-3-yl)-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-(3-iodo-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridin-5-yl)-N,N-dimethylaniline;hydroxide?
The InChIKey is FJTYBALWVWHEIG-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H21N3O3S.C21H18IN3O2S.Na.H2O/c1-27(2)21-10-8-18(9-11-21)20-14-23-24(19-12-13-29-17-19)16-28(25(23)26-15-20)32-31-30-22-6-4-3-5-7-22;1-24(2)17-10-8-15(9-11-17)16-12-19-20(22)14-25(21(19)23-13-16)28-27-26-18-6-4-3-5-7-18;;/h3-17H,1-2H3;3-14H,1-2H3;;1H2/q;;+1;/p-1.
What are the key properties of sodium;4-[3-(furan-3-yl)-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-(3-iodo-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridin-5-yl)-N,N-dimethylaniline;hydroxide?
sodium;4-[3-(furan-3-yl)-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-(3-iodo-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridin-5-yl)-N,N-dimethylaniline;hydroxide has a molecular weight of 986.89 g/mol, XLogP of 9.07, 13 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;4-[3-(furan-3-yl)-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-(3-iodo-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridin-5-yl)-N,N-dimethylaniline;hydroxide is sourced from PubChem (CID 158053674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).