pentakis(4-amino-3-nitrobenzenethiol);pentahydrofluoride

C30H35F5N10O10S5 — CID 173288594

IUPACpentakis(4-amino-3-nitrobenzenethiol);pentahydrofluoride
SMILESF.F.F.F.F.Nc1ccc(S)cc1[N+](=O)[O-].Nc1ccc(S)cc1[N+](=O)[O-].Nc1ccc(S)cc1[N+](=O)[O-].Nc1ccc(S)cc1[N+](=O)[O-].Nc1ccc(S)cc1[N+](=O)[O-]
InChIInChI=1S/5C6H6N2O2S.5FH/c5*7-5-2-1-4(11)3-6(5)8(9)10;;;;;/h5*1-3,11H,7H2;5*1H
InChIKeyYGGICWYRYWRRJN-UHFFFAOYSA-N
MW950.99 g/mol
LogP8.09
Rot. Bonds5

About pentakis(4-amino-3-nitrobenzenethiol);pentahydrofluoride

pentakis(4-amino-3-nitrobenzenethiol);pentahydrofluoride (PubChem CID 173288594) has the molecular formula C30H35F5N10O10S5 and a molecular weight of 950.99 g/mol. Its IUPAC name is pentakis(4-amino-3-nitrobenzenethiol);pentahydrofluoride.

Molecular Properties

Compound Namepentakis(4-amino-3-nitrobenzenethiol);pentahydrofluoride
PubChem CID173288594
Molecular FormulaC30H35F5N10O10S5
Molecular Weight950.99 g/mol
Exact Mass950.11
IUPAC Namepentakis(4-amino-3-nitrobenzenethiol);pentahydrofluoride
SMILESF.F.F.F.F.Nc1ccc(S)cc1[N+](=O)[O-].Nc1ccc(S)cc1[N+](=O)[O-].Nc1ccc(S)cc1[N+](=O)[O-].Nc1ccc(S)cc1[N+](=O)[O-].Nc1ccc(S)cc1[N+](=O)[O-]
InChIInChI=1S/5C6H6N2O2S.5FH/c5*7-5-2-1-4(11)3-6(5)8(9)10;;;;;/h5*1-3,11H,7H2;5*1H
InChIKeyYGGICWYRYWRRJN-UHFFFAOYSA-N
XLogP8.09
TPSA345.80 Ų
H-Bond Donors10
H-Bond Acceptors20
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500950.99
LogP ≤ 58.09
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-amino-3-nitrobenzenethiol
CID 11423822
4-(4-amino-3-nitrophenyl)-2-nitroaniline
CID 3106720
4-chloro-2-nitroaniline
CID 6979
(4-amino-3-nitrophenyl)methanethiol
CID 21319287
4-hydrazinyl-3-nitrobenzenethiol
CID 130955422
5-amino-2,4-dinitrobenzenethiol
CID 88541379
4-[(4-amino-3-nitrophenyl)diazenyl]-2-nitroaniline
CID 165358995
2-nitro-5-sulfanylphenol
CID 57204619
4-(methylamino)-3-nitrobenzenethiol
CID 91728145
bis(4-amino-3-nitrophenyl)methanone;dihydrochloride
CID 143823291
4-amino-3-nitrobenzonitrile
CID 595901
2,4-dinitroaniline;sulfuric acid
CID 174852217

Frequently Asked Questions

What is the IUPAC name of pentakis(4-amino-3-nitrobenzenethiol);pentahydrofluoride?
The IUPAC name of pentakis(4-amino-3-nitrobenzenethiol);pentahydrofluoride (CID 173288594) is pentakis(4-amino-3-nitrobenzenethiol);pentahydrofluoride.
What is the SMILES notation for pentakis(4-amino-3-nitrobenzenethiol);pentahydrofluoride?
The canonical SMILES for pentakis(4-amino-3-nitrobenzenethiol);pentahydrofluoride is F.F.F.F.F.Nc1ccc(S)cc1[N+](=O)[O-].Nc1ccc(S)cc1[N+](=O)[O-].Nc1ccc(S)cc1[N+](=O)[O-].Nc1ccc(S)cc1[N+](=O)[O-].Nc1ccc(S)cc1[N+](=O)[O-].
What is the InChIKey of pentakis(4-amino-3-nitrobenzenethiol);pentahydrofluoride?
The InChIKey is YGGICWYRYWRRJN-UHFFFAOYSA-N. The full InChI is InChI=1S/5C6H6N2O2S.5FH/c5*7-5-2-1-4(11)3-6(5)8(9)10;;;;;/h5*1-3,11H,7H2;5*1H.
What are the key properties of pentakis(4-amino-3-nitrobenzenethiol);pentahydrofluoride?
pentakis(4-amino-3-nitrobenzenethiol);pentahydrofluoride has a molecular weight of 950.99 g/mol, XLogP of 8.09, 5 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for pentakis(4-amino-3-nitrobenzenethiol);pentahydrofluoride is sourced from PubChem (CID 173288594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).