1-[6-(C-methyl-N-tritylcarbonimidoyl)-2-pyridinyl]-N-tritylethanimine

C47H39N3 — CID 172716311

IUPAC1-[6-(C-methyl-N-tritylcarbonimidoyl)-2-pyridinyl]-N-tritylethanimine
SMILESC/C(=N\C(c1ccccc1)(c1ccccc1)c1ccccc1)c1cccc(/C(C)=N/C(c2ccccc2)(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C47H39N3/c1-36(49-46(38-22-9-3-10-23-38,39-24-11-4-12-25-39)40-26-13-5-14-27-40)44-34-21-35-45(48-44)37(2)50-47(41-28-15-6-16-29-41,42-30-17-7-18-31-42)43-32-19-8-20-33-43/h3-35H,1-2H3/b49-36+,50-37+
InChIKeyFXGLKNFJBGNWER-JREIGRAMSA-N
MW645.85 g/mol
LogP10.68
Rot. Bonds10

About 1-[6-(C-methyl-N-tritylcarbonimidoyl)-2-pyridinyl]-N-tritylethanimine

1-[6-(C-methyl-N-tritylcarbonimidoyl)-2-pyridinyl]-N-tritylethanimine (PubChem CID 172716311) has the molecular formula C47H39N3 and a molecular weight of 645.85 g/mol. Its IUPAC name is 1-[6-(C-methyl-N-tritylcarbonimidoyl)-2-pyridinyl]-N-tritylethanimine.

Molecular Properties

Compound Name1-[6-(C-methyl-N-tritylcarbonimidoyl)-2-pyridinyl]-N-tritylethanimine
PubChem CID172716311
Molecular FormulaC47H39N3
Molecular Weight645.85 g/mol
Exact Mass645.31
IUPAC Name1-[6-(C-methyl-N-tritylcarbonimidoyl)-2-pyridinyl]-N-tritylethanimine
SMILESC/C(=N\C(c1ccccc1)(c1ccccc1)c1ccccc1)c1cccc(/C(C)=N/C(c2ccccc2)(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C47H39N3/c1-36(49-46(38-22-9-3-10-23-38,39-24-11-4-12-25-39)40-26-13-5-14-27-40)44-34-21-35-45(48-44)37(2)50-47(41-28-15-6-16-29-41,42-30-17-7-18-31-42)43-32-19-8-20-33-43/h3-35H,1-2H3/b49-36+,50-37+
InChIKeyFXGLKNFJBGNWER-JREIGRAMSA-N
XLogP10.68
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.85
LogP ≤ 510.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(C-methyl-N-tritylcarbonimidoyl)-2-pyridinyl]-N-tritylethanimine?
The IUPAC name of 1-[6-(C-methyl-N-tritylcarbonimidoyl)-2-pyridinyl]-N-tritylethanimine (CID 172716311) is 1-[6-(C-methyl-N-tritylcarbonimidoyl)-2-pyridinyl]-N-tritylethanimine.
What is the SMILES notation for 1-[6-(C-methyl-N-tritylcarbonimidoyl)-2-pyridinyl]-N-tritylethanimine?
The canonical SMILES for 1-[6-(C-methyl-N-tritylcarbonimidoyl)-2-pyridinyl]-N-tritylethanimine is C/C(=N\C(c1ccccc1)(c1ccccc1)c1ccccc1)c1cccc(/C(C)=N/C(c2ccccc2)(c2ccccc2)c2ccccc2)n1.
What is the InChIKey of 1-[6-(C-methyl-N-tritylcarbonimidoyl)-2-pyridinyl]-N-tritylethanimine?
The InChIKey is FXGLKNFJBGNWER-JREIGRAMSA-N. The full InChI is InChI=1S/C47H39N3/c1-36(49-46(38-22-9-3-10-23-38,39-24-11-4-12-25-39)40-26-13-5-14-27-40)44-34-21-35-45(48-44)37(2)50-47(41-28-15-6-16-29-41,42-30-17-7-18-31-42)43-32-19-8-20-33-43/h3-35H,1-2H3/b49-36+,50-37+.
What are the key properties of 1-[6-(C-methyl-N-tritylcarbonimidoyl)-2-pyridinyl]-N-tritylethanimine?
1-[6-(C-methyl-N-tritylcarbonimidoyl)-2-pyridinyl]-N-tritylethanimine has a molecular weight of 645.85 g/mol, XLogP of 10.68, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(C-methyl-N-tritylcarbonimidoyl)-2-pyridinyl]-N-tritylethanimine is sourced from PubChem (CID 172716311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).