2,4,6-triphenyl-1-[(2-phenyltetrazol-5-yl)methyl]pyridin-1-ium

C31H24N5+ — CID 3695362

IUPAC2,4,6-triphenyl-1-[(2-phenyltetrazol-5-yl)methyl]pyridin-1-ium
SMILESc1ccc(-c2cc(-c3ccccc3)[n+](Cc3nnn(-c4ccccc4)n3)c(-c3ccccc3)c2)cc1
InChIInChI=1S/C31H24N5/c1-5-13-24(14-6-1)27-21-29(25-15-7-2-8-16-25)35(30(22-27)26-17-9-3-10-18-26)23-31-32-34-36(33-31)28-19-11-4-12-20-28/h1-22H,23H2/q+1
InChIKeyGJAMNQJBAWUGDJ-UHFFFAOYSA-N
MW466.57 g/mol
LogP6.00
Rot. Bonds6

About 2,4,6-triphenyl-1-[(2-phenyltetrazol-5-yl)methyl]pyridin-1-ium

2,4,6-triphenyl-1-[(2-phenyltetrazol-5-yl)methyl]pyridin-1-ium (PubChem CID 3695362) has the molecular formula C31H24N5+ and a molecular weight of 466.57 g/mol. Its IUPAC name is 2,4,6-triphenyl-1-[(2-phenyltetrazol-5-yl)methyl]pyridin-1-ium.

Molecular Properties

Compound Name2,4,6-triphenyl-1-[(2-phenyltetrazol-5-yl)methyl]pyridin-1-ium
PubChem CID3695362
Molecular FormulaC31H24N5+
Molecular Weight466.57 g/mol
Exact Mass466.20
IUPAC Name2,4,6-triphenyl-1-[(2-phenyltetrazol-5-yl)methyl]pyridin-1-ium
SMILESc1ccc(-c2cc(-c3ccccc3)[n+](Cc3nnn(-c4ccccc4)n3)c(-c3ccccc3)c2)cc1
InChIInChI=1S/C31H24N5/c1-5-13-24(14-6-1)27-21-29(25-15-7-2-8-16-25)35(30(22-27)26-17-9-3-10-18-26)23-31-32-34-36(33-31)28-19-11-4-12-20-28/h1-22H,23H2/q+1
InChIKeyGJAMNQJBAWUGDJ-UHFFFAOYSA-N
XLogP6.00
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.57
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-triphenyl-1-[(2-phenyltetrazol-5-yl)methyl]pyridin-1-ium?
The IUPAC name of 2,4,6-triphenyl-1-[(2-phenyltetrazol-5-yl)methyl]pyridin-1-ium (CID 3695362) is 2,4,6-triphenyl-1-[(2-phenyltetrazol-5-yl)methyl]pyridin-1-ium.
What is the SMILES notation for 2,4,6-triphenyl-1-[(2-phenyltetrazol-5-yl)methyl]pyridin-1-ium?
The canonical SMILES for 2,4,6-triphenyl-1-[(2-phenyltetrazol-5-yl)methyl]pyridin-1-ium is c1ccc(-c2cc(-c3ccccc3)[n+](Cc3nnn(-c4ccccc4)n3)c(-c3ccccc3)c2)cc1.
What is the InChIKey of 2,4,6-triphenyl-1-[(2-phenyltetrazol-5-yl)methyl]pyridin-1-ium?
The InChIKey is GJAMNQJBAWUGDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N5/c1-5-13-24(14-6-1)27-21-29(25-15-7-2-8-16-25)35(30(22-27)26-17-9-3-10-18-26)23-31-32-34-36(33-31)28-19-11-4-12-20-28/h1-22H,23H2/q+1.
What are the key properties of 2,4,6-triphenyl-1-[(2-phenyltetrazol-5-yl)methyl]pyridin-1-ium?
2,4,6-triphenyl-1-[(2-phenyltetrazol-5-yl)methyl]pyridin-1-ium has a molecular weight of 466.57 g/mol, XLogP of 6.00, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-triphenyl-1-[(2-phenyltetrazol-5-yl)methyl]pyridin-1-ium is sourced from PubChem (CID 3695362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).