carbanide;2-(4-iodophenyl)-3-(4-nitrophenyl)-5-phenyltetrazol-3-ium;2-naphthalen-1-yl-3,5-diphenyltetrazol-2-ium;2-naphthalen-1-yl-3-(4-nitrophenyl)-5-phenyltetrazol-2-ium;2,3,5-triphenyltetrazol-2-ium

C88H73IN18O4 — CID 161230640

IUPACcarbanide;2-(4-iodophenyl)-3-(4-nitrophenyl)-5-phenyltetrazol-3-ium;2-naphthalen-1-yl-3,5-diphenyltetrazol-2-ium;2-naphthalen-1-yl-3-(4-nitrophenyl)-5-phenyltetrazol-2-ium;2,3,5-triphenyltetrazol-2-ium
SMILESO=[N+]([O-])c1ccc(-[n+]2nc(-c3ccccc3)nn2-c2ccc(I)cc2)cc1.O=[N+]([O-])c1ccc(-n2nc(-c3ccccc3)n[n+]2-c2cccc3ccccc23)cc1.[CH3-].[CH3-].[CH3-].[CH3-].c1ccc(-c2nn(-c3ccccc3)[n+](-c3cccc4ccccc34)n2)cc1.c1ccc(-c2nn(-c3ccccc3)[n+](-c3ccccc3)n2)cc1
InChIInChI=1S/C23H16N5O2.C23H17N4.C19H13IN5O2.C19H15N4.4CH3/c29-28(30)20-15-13-19(14-16-20)26-24-23(18-8-2-1-3-9-18)25-27(26)22-12-6-10-17-7-4-5-11-21(17)22;1-3-11-19(12-4-1)23-24-26(20-14-5-2-6-15-20)27(25-23)22-17-9-13-18-10-7-8-16-21(18)22;20-15-6-8-16(9-7-15)23-21-19(14-4-2-1-3-5-14)22-24(23)17-10-12-18(13-11-17)25(26)27;1-4-10-16(11-5-1)19-20-22(17-12-6-2-7-13-17)23(21-19)18-14-8-3-9-15-18;;;;/h1-16H;1-17H;1-13H;1-15H;4*1H3/q4*+1;4*-1
InChIKeyUYSBAMATISUPRD-UHFFFAOYSA-N
MW1573.58 g/mol
LogP17.37
Rot. Bonds14

About carbanide;2-(4-iodophenyl)-3-(4-nitrophenyl)-5-phenyltetrazol-3-ium;2-naphthalen-1-yl-3,5-diphenyltetrazol-2-ium;2-naphthalen-1-yl-3-(4-nitrophenyl)-5-phenyltetrazol-2-ium;2,3,5-triphenyltetrazol-2-ium

carbanide;2-(4-iodophenyl)-3-(4-nitrophenyl)-5-phenyltetrazol-3-ium;2-naphthalen-1-yl-3,5-diphenyltetrazol-2-ium;2-naphthalen-1-yl-3-(4-nitrophenyl)-5-phenyltetrazol-2-ium;2,3,5-triphenyltetrazol-2-ium (PubChem CID 161230640) has the molecular formula C88H73IN18O4 and a molecular weight of 1573.58 g/mol. Its IUPAC name is carbanide;2-(4-iodophenyl)-3-(4-nitrophenyl)-5-phenyltetrazol-3-ium;2-naphthalen-1-yl-3,5-diphenyltetrazol-2-ium;2-naphthalen-1-yl-3-(4-nitrophenyl)-5-phenyltetrazol-2-ium;2,3,5-triphenyltetrazol-2-ium.

Molecular Properties

Compound Namecarbanide;2-(4-iodophenyl)-3-(4-nitrophenyl)-5-phenyltetrazol-3-ium;2-naphthalen-1-yl-3,5-diphenyltetrazol-2-ium;2-naphthalen-1-yl-3-(4-nitrophenyl)-5-phenyltetrazol-2-ium;2,3,5-triphenyltetrazol-2-ium
PubChem CID161230640
Molecular FormulaC88H73IN18O4
Molecular Weight1573.58 g/mol
Exact Mass1572.51
IUPAC Namecarbanide;2-(4-iodophenyl)-3-(4-nitrophenyl)-5-phenyltetrazol-3-ium;2-naphthalen-1-yl-3,5-diphenyltetrazol-2-ium;2-naphthalen-1-yl-3-(4-nitrophenyl)-5-phenyltetrazol-2-ium;2,3,5-triphenyltetrazol-2-ium
SMILESO=[N+]([O-])c1ccc(-[n+]2nc(-c3ccccc3)nn2-c2ccc(I)cc2)cc1.O=[N+]([O-])c1ccc(-n2nc(-c3ccccc3)n[n+]2-c2cccc3ccccc23)cc1.[CH3-].[CH3-].[CH3-].[CH3-].c1ccc(-c2nn(-c3ccccc3)[n+](-c3cccc4ccccc34)n2)cc1.c1ccc(-c2nn(-c3ccccc3)[n+](-c3ccccc3)n2)cc1
InChIInChI=1S/C23H16N5O2.C23H17N4.C19H13IN5O2.C19H15N4.4CH3/c29-28(30)20-15-13-19(14-16-20)26-24-23(18-8-2-1-3-9-18)25-27(26)22-12-6-10-17-7-4-5-11-21(17)22;1-3-11-19(12-4-1)23-24-26(20-14-5-2-6-15-20)27(25-23)22-17-9-13-18-10-7-8-16-21(18)22;20-15-6-8-16(9-7-15)23-21-19(14-4-2-1-3-5-14)22-24(23)17-10-12-18(13-11-17)25(26)27;1-4-10-16(11-5-1)19-20-22(17-12-6-2-7-13-17)23(21-19)18-14-8-3-9-15-18;;;;/h1-16H;1-17H;1-13H;1-15H;4*1H3/q4*+1;4*-1
InChIKeyUYSBAMATISUPRD-UHFFFAOYSA-N
XLogP17.37
TPSA224.64 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001573.58
LogP ≤ 517.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze carbanide;2-(4-iodophenyl)-3-(4-nitrophenyl)-5-phenyltetrazol-3-ium;2-naphthalen-1-yl-3,5-diphenyltetrazol-2-ium;2-naphthalen-1-yl-3-(4-nitrophenyl)-5-phenyltetrazol-2-ium;2,3,5-triphenyltetrazol-2-ium with MolForge

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Related Compounds

2-naphthalen-1-yl-3-(4-nitrophenyl)-5-phenyltetrazol-2-ium;hydrochloride
CID 126959035
sodium 2-(4-iodophenyl)-3-(4-nitrophenyl)-5-phenyltetrazol-3-ium
CID 23698811
2-[2-naphthalen-1-yl-3-(4-nitrophenyl)tetrazol-2-ium-5-yl]benzenesulfonic acid
CID 129143526
2,3,5-triphenyltetrazol-2-ium;chloride;hydrate
CID 23288416
dichloromethane;2,3,5-triphenyltetrazol-2-ium;chloride
CID 155317226
[2-[2-(4-iodophenyl)-3-(4-nitrophenyl)tetrazol-3-ium-5-yl]-5-sulfinatooxyphenyl] sulfite
CID 59878189
1-naphthalen-1-yl-5-(4-nitrophenyl)-2-phenyltetrazol-1-ium chloride
CID 163958303
2,3-bis(4-ethylphenyl)-5-phenyltetrazol-2-ium
CID 44630123
2-(4-iodophenyl)-5-(4-nitrophenyl)-1-phenyltetrazol-1-ium
CID 91582307
5-[(4-methylphenyl)diazenyl]-2-[3-(4-nitrophenyl)-5-phenyltetrazol-2-ium-2-yl]benzenesulfonate
CID 134164447
3-[2-(2-methoxy-4-nitrophenyl)-3-(4-nitrophenyl)tetrazol-2-ium-5-yl]benzenesulfonic acid
CID 129143501
2-[2-(4-methylphenyl)-3-(4-nitrophenyl)tetrazol-3-ium-5-yl]benzenesulfonic acid
CID 129143550

Frequently Asked Questions

What is the IUPAC name of carbanide;2-(4-iodophenyl)-3-(4-nitrophenyl)-5-phenyltetrazol-3-ium;2-naphthalen-1-yl-3,5-diphenyltetrazol-2-ium;2-naphthalen-1-yl-3-(4-nitrophenyl)-5-phenyltetrazol-2-ium;2,3,5-triphenyltetrazol-2-ium?
The IUPAC name of carbanide;2-(4-iodophenyl)-3-(4-nitrophenyl)-5-phenyltetrazol-3-ium;2-naphthalen-1-yl-3,5-diphenyltetrazol-2-ium;2-naphthalen-1-yl-3-(4-nitrophenyl)-5-phenyltetrazol-2-ium;2,3,5-triphenyltetrazol-2-ium (CID 161230640) is carbanide;2-(4-iodophenyl)-3-(4-nitrophenyl)-5-phenyltetrazol-3-ium;2-naphthalen-1-yl-3,5-diphenyltetrazol-2-ium;2-naphthalen-1-yl-3-(4-nitrophenyl)-5-phenyltetrazol-2-ium;2,3,5-triphenyltetrazol-2-ium.
What is the SMILES notation for carbanide;2-(4-iodophenyl)-3-(4-nitrophenyl)-5-phenyltetrazol-3-ium;2-naphthalen-1-yl-3,5-diphenyltetrazol-2-ium;2-naphthalen-1-yl-3-(4-nitrophenyl)-5-phenyltetrazol-2-ium;2,3,5-triphenyltetrazol-2-ium?
The canonical SMILES for carbanide;2-(4-iodophenyl)-3-(4-nitrophenyl)-5-phenyltetrazol-3-ium;2-naphthalen-1-yl-3,5-diphenyltetrazol-2-ium;2-naphthalen-1-yl-3-(4-nitrophenyl)-5-phenyltetrazol-2-ium;2,3,5-triphenyltetrazol-2-ium is O=[N+]([O-])c1ccc(-[n+]2nc(-c3ccccc3)nn2-c2ccc(I)cc2)cc1.O=[N+]([O-])c1ccc(-n2nc(-c3ccccc3)n[n+]2-c2cccc3ccccc23)cc1.[CH3-].[CH3-].[CH3-].[CH3-].c1ccc(-c2nn(-c3ccccc3)[n+](-c3cccc4ccccc34)n2)cc1.c1ccc(-c2nn(-c3ccccc3)[n+](-c3ccccc3)n2)cc1.
What is the InChIKey of carbanide;2-(4-iodophenyl)-3-(4-nitrophenyl)-5-phenyltetrazol-3-ium;2-naphthalen-1-yl-3,5-diphenyltetrazol-2-ium;2-naphthalen-1-yl-3-(4-nitrophenyl)-5-phenyltetrazol-2-ium;2,3,5-triphenyltetrazol-2-ium?
The InChIKey is UYSBAMATISUPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N5O2.C23H17N4.C19H13IN5O2.C19H15N4.4CH3/c29-28(30)20-15-13-19(14-16-20)26-24-23(18-8-2-1-3-9-18)25-27(26)22-12-6-10-17-7-4-5-11-21(17)22;1-3-11-19(12-4-1)23-24-26(20-14-5-2-6-15-20)27(25-23)22-17-9-13-18-10-7-8-16-21(18)22;20-15-6-8-16(9-7-15)23-21-19(14-4-2-1-3-5-14)22-24(23)17-10-12-18(13-11-17)25(26)27;1-4-10-16(11-5-1)19-20-22(17-12-6-2-7-13-17)23(21-19)18-14-8-3-9-15-18;;;;/h1-16H;1-17H;1-13H;1-15H;4*1H3/q4*+1;4*-1.
What are the key properties of carbanide;2-(4-iodophenyl)-3-(4-nitrophenyl)-5-phenyltetrazol-3-ium;2-naphthalen-1-yl-3,5-diphenyltetrazol-2-ium;2-naphthalen-1-yl-3-(4-nitrophenyl)-5-phenyltetrazol-2-ium;2,3,5-triphenyltetrazol-2-ium?
carbanide;2-(4-iodophenyl)-3-(4-nitrophenyl)-5-phenyltetrazol-3-ium;2-naphthalen-1-yl-3,5-diphenyltetrazol-2-ium;2-naphthalen-1-yl-3-(4-nitrophenyl)-5-phenyltetrazol-2-ium;2,3,5-triphenyltetrazol-2-ium has a molecular weight of 1573.58 g/mol, XLogP of 17.37, 14 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;2-(4-iodophenyl)-3-(4-nitrophenyl)-5-phenyltetrazol-3-ium;2-naphthalen-1-yl-3,5-diphenyltetrazol-2-ium;2-naphthalen-1-yl-3-(4-nitrophenyl)-5-phenyltetrazol-2-ium;2,3,5-triphenyltetrazol-2-ium is sourced from PubChem (CID 161230640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).