1-naphthalen-1-yl-5-(4-nitrophenyl)-2-phenyltetrazol-1-ium chloride

C23H16ClN5O2 — CID 163958303

IUPAC1-naphthalen-1-yl-5-(4-nitrophenyl)-2-phenyltetrazol-1-ium chloride
SMILESO=[N+]([O-])c1ccc(-c2nnn(-c3ccccc3)[n+]2-c2cccc3ccccc23)cc1.[Cl-]
InChIInChI=1S/C23H16N5O2.ClH/c29-28(30)20-15-13-18(14-16-20)23-24-25-27(19-9-2-1-3-10-19)26(23)22-12-6-8-17-7-4-5-11-21(17)22;/h1-16H;1H/q+1;/p-1
InChIKeySFHWQBHHKFPVEI-UHFFFAOYSA-M
MW429.87 g/mol
LogP1.28
Rot. Bonds4

About 1-naphthalen-1-yl-5-(4-nitrophenyl)-2-phenyltetrazol-1-ium chloride

1-naphthalen-1-yl-5-(4-nitrophenyl)-2-phenyltetrazol-1-ium chloride (PubChem CID 163958303) has the molecular formula C23H16ClN5O2 and a molecular weight of 429.87 g/mol. Its IUPAC name is 1-naphthalen-1-yl-5-(4-nitrophenyl)-2-phenyltetrazol-1-ium chloride.

Molecular Properties

Compound Name1-naphthalen-1-yl-5-(4-nitrophenyl)-2-phenyltetrazol-1-ium chloride
PubChem CID163958303
Molecular FormulaC23H16ClN5O2
Molecular Weight429.87 g/mol
Exact Mass429.10
IUPAC Name1-naphthalen-1-yl-5-(4-nitrophenyl)-2-phenyltetrazol-1-ium chloride
SMILESO=[N+]([O-])c1ccc(-c2nnn(-c3ccccc3)[n+]2-c2cccc3ccccc23)cc1.[Cl-]
InChIInChI=1S/C23H16N5O2.ClH/c29-28(30)20-15-13-18(14-16-20)23-24-25-27(19-9-2-1-3-10-19)26(23)22-12-6-8-17-7-4-5-11-21(17)22;/h1-16H;1H/q+1;/p-1
InChIKeySFHWQBHHKFPVEI-UHFFFAOYSA-M
XLogP1.28
TPSA77.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.87
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-naphthalen-1-yl-5-(4-nitrophenyl)-2-phenyltetrazol-1-ium chloride?
The IUPAC name of 1-naphthalen-1-yl-5-(4-nitrophenyl)-2-phenyltetrazol-1-ium chloride (CID 163958303) is 1-naphthalen-1-yl-5-(4-nitrophenyl)-2-phenyltetrazol-1-ium chloride.
What is the SMILES notation for 1-naphthalen-1-yl-5-(4-nitrophenyl)-2-phenyltetrazol-1-ium chloride?
The canonical SMILES for 1-naphthalen-1-yl-5-(4-nitrophenyl)-2-phenyltetrazol-1-ium chloride is O=[N+]([O-])c1ccc(-c2nnn(-c3ccccc3)[n+]2-c2cccc3ccccc23)cc1.[Cl-].
What is the InChIKey of 1-naphthalen-1-yl-5-(4-nitrophenyl)-2-phenyltetrazol-1-ium chloride?
The InChIKey is SFHWQBHHKFPVEI-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H16N5O2.ClH/c29-28(30)20-15-13-18(14-16-20)23-24-25-27(19-9-2-1-3-10-19)26(23)22-12-6-8-17-7-4-5-11-21(17)22;/h1-16H;1H/q+1;/p-1.
What are the key properties of 1-naphthalen-1-yl-5-(4-nitrophenyl)-2-phenyltetrazol-1-ium chloride?
1-naphthalen-1-yl-5-(4-nitrophenyl)-2-phenyltetrazol-1-ium chloride has a molecular weight of 429.87 g/mol, XLogP of 1.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-naphthalen-1-yl-5-(4-nitrophenyl)-2-phenyltetrazol-1-ium chloride is sourced from PubChem (CID 163958303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).