1-[bis(6-phenyl-2-pyridinyl)methyl]-3,5-ditert-butylpyridin-1-ium

C36H38N3+ — CID 167352069

IUPAC1-[bis(6-phenyl-2-pyridinyl)methyl]-3,5-ditert-butylpyridin-1-ium
SMILESCC(C)(C)c1cc(C(C)(C)C)c[n+](C(c2cccc(-c3ccccc3)n2)c2cccc(-c3ccccc3)n2)c1
InChIInChI=1S/C36H38N3/c1-35(2,3)28-23-29(36(4,5)6)25-39(24-28)34(32-21-13-19-30(37-32)26-15-9-7-10-16-26)33-22-14-20-31(38-33)27-17-11-8-12-18-27/h7-25,34H,1-6H3/q+1
InChIKeyODEJTKBNLRWQDV-UHFFFAOYSA-N
MW512.72 g/mol
LogP8.33
Rot. Bonds5

About 1-[bis(6-phenyl-2-pyridinyl)methyl]-3,5-ditert-butylpyridin-1-ium

1-[bis(6-phenyl-2-pyridinyl)methyl]-3,5-ditert-butylpyridin-1-ium (PubChem CID 167352069) has the molecular formula C36H38N3+ and a molecular weight of 512.72 g/mol. Its IUPAC name is 1-[bis(6-phenyl-2-pyridinyl)methyl]-3,5-ditert-butylpyridin-1-ium.

Molecular Properties

Compound Name1-[bis(6-phenyl-2-pyridinyl)methyl]-3,5-ditert-butylpyridin-1-ium
PubChem CID167352069
Molecular FormulaC36H38N3+
Molecular Weight512.72 g/mol
Exact Mass512.31
IUPAC Name1-[bis(6-phenyl-2-pyridinyl)methyl]-3,5-ditert-butylpyridin-1-ium
SMILESCC(C)(C)c1cc(C(C)(C)C)c[n+](C(c2cccc(-c3ccccc3)n2)c2cccc(-c3ccccc3)n2)c1
InChIInChI=1S/C36H38N3/c1-35(2,3)28-23-29(36(4,5)6)25-39(24-28)34(32-21-13-19-30(37-32)26-15-9-7-10-16-26)33-22-14-20-31(38-33)27-17-11-8-12-18-27/h7-25,34H,1-6H3/q+1
InChIKeyODEJTKBNLRWQDV-UHFFFAOYSA-N
XLogP8.33
TPSA29.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.72
LogP ≤ 58.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 14338
CID 14338
CID 72201045
CID 72201045
CID 161313
CID 161313
CID 156336
CID 156336
CID 14196
CID 14196
CID 438950
CID 438950
CID 453063
CID 453063
CID 453068
CID 453068
CID 80259
CID 80259
CID 44414862
CID 44414862
CID 2818423
CID 2818423
CID 4580671
CID 4580671

Frequently Asked Questions

What is the IUPAC name of 1-[bis(6-phenyl-2-pyridinyl)methyl]-3,5-ditert-butylpyridin-1-ium?
The IUPAC name of 1-[bis(6-phenyl-2-pyridinyl)methyl]-3,5-ditert-butylpyridin-1-ium (CID 167352069) is 1-[bis(6-phenyl-2-pyridinyl)methyl]-3,5-ditert-butylpyridin-1-ium.
What is the SMILES notation for 1-[bis(6-phenyl-2-pyridinyl)methyl]-3,5-ditert-butylpyridin-1-ium?
The canonical SMILES for 1-[bis(6-phenyl-2-pyridinyl)methyl]-3,5-ditert-butylpyridin-1-ium is CC(C)(C)c1cc(C(C)(C)C)c[n+](C(c2cccc(-c3ccccc3)n2)c2cccc(-c3ccccc3)n2)c1.
What is the InChIKey of 1-[bis(6-phenyl-2-pyridinyl)methyl]-3,5-ditert-butylpyridin-1-ium?
The InChIKey is ODEJTKBNLRWQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N3/c1-35(2,3)28-23-29(36(4,5)6)25-39(24-28)34(32-21-13-19-30(37-32)26-15-9-7-10-16-26)33-22-14-20-31(38-33)27-17-11-8-12-18-27/h7-25,34H,1-6H3/q+1.
What are the key properties of 1-[bis(6-phenyl-2-pyridinyl)methyl]-3,5-ditert-butylpyridin-1-ium?
1-[bis(6-phenyl-2-pyridinyl)methyl]-3,5-ditert-butylpyridin-1-ium has a molecular weight of 512.72 g/mol, XLogP of 8.33, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(6-phenyl-2-pyridinyl)methyl]-3,5-ditert-butylpyridin-1-ium is sourced from PubChem (CID 167352069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).