1-methyl-2,6-bis[2-(4-phenylphenyl)ethynyl]pyridin-1-ium

C34H24N+ — CID 71606232

IUPAC1-methyl-2,6-bis[2-(4-phenylphenyl)ethynyl]pyridin-1-ium
SMILESC[n+]1c(C#Cc2ccc(-c3ccccc3)cc2)cccc1C#Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C34H24N/c1-35-33(25-19-27-15-21-31(22-16-27)29-9-4-2-5-10-29)13-8-14-34(35)26-20-28-17-23-32(24-18-28)30-11-6-3-7-12-30/h2-18,21-24H,1H3/q+1
InChIKeyRTXUCZCQTDIGRM-UHFFFAOYSA-N
MW446.57 g/mol
LogP6.64
Rot. Bonds2

About 1-methyl-2,6-bis[2-(4-phenylphenyl)ethynyl]pyridin-1-ium

1-methyl-2,6-bis[2-(4-phenylphenyl)ethynyl]pyridin-1-ium (PubChem CID 71606232) has the molecular formula C34H24N+ and a molecular weight of 446.57 g/mol. Its IUPAC name is 1-methyl-2,6-bis[2-(4-phenylphenyl)ethynyl]pyridin-1-ium.

Molecular Properties

Compound Name1-methyl-2,6-bis[2-(4-phenylphenyl)ethynyl]pyridin-1-ium
PubChem CID71606232
Molecular FormulaC34H24N+
Molecular Weight446.57 g/mol
Exact Mass446.19
IUPAC Name1-methyl-2,6-bis[2-(4-phenylphenyl)ethynyl]pyridin-1-ium
SMILESC[n+]1c(C#Cc2ccc(-c3ccccc3)cc2)cccc1C#Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C34H24N/c1-35-33(25-19-27-15-21-31(22-16-27)29-9-4-2-5-10-29)13-8-14-34(35)26-20-28-17-23-32(24-18-28)30-11-6-3-7-12-30/h2-18,21-24H,1H3/q+1
InChIKeyRTXUCZCQTDIGRM-UHFFFAOYSA-N
XLogP6.64
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.57
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2,6-bis[2-(4-phenylphenyl)ethynyl]pyridin-1-ium?
The IUPAC name of 1-methyl-2,6-bis[2-(4-phenylphenyl)ethynyl]pyridin-1-ium (CID 71606232) is 1-methyl-2,6-bis[2-(4-phenylphenyl)ethynyl]pyridin-1-ium.
What is the SMILES notation for 1-methyl-2,6-bis[2-(4-phenylphenyl)ethynyl]pyridin-1-ium?
The canonical SMILES for 1-methyl-2,6-bis[2-(4-phenylphenyl)ethynyl]pyridin-1-ium is C[n+]1c(C#Cc2ccc(-c3ccccc3)cc2)cccc1C#Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1-methyl-2,6-bis[2-(4-phenylphenyl)ethynyl]pyridin-1-ium?
The InChIKey is RTXUCZCQTDIGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24N/c1-35-33(25-19-27-15-21-31(22-16-27)29-9-4-2-5-10-29)13-8-14-34(35)26-20-28-17-23-32(24-18-28)30-11-6-3-7-12-30/h2-18,21-24H,1H3/q+1.
What are the key properties of 1-methyl-2,6-bis[2-(4-phenylphenyl)ethynyl]pyridin-1-ium?
1-methyl-2,6-bis[2-(4-phenylphenyl)ethynyl]pyridin-1-ium has a molecular weight of 446.57 g/mol, XLogP of 6.64, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2,6-bis[2-(4-phenylphenyl)ethynyl]pyridin-1-ium is sourced from PubChem (CID 71606232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).