tris[2-(1-benzylpyridin-1-ium-4-yl)ethyl]phosphane

C42H45N3P+3 — CID 3075455

IUPACtris[2-(1-benzylpyridin-1-ium-4-yl)ethyl]phosphane
SMILESc1ccc(C[n+]2ccc(CCP(CCc3cc[n+](Cc4ccccc4)cc3)CCc3cc[n+](Cc4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C42H45N3P/c1-4-10-40(11-5-1)34-43-25-16-37(17-26-43)22-31-46(32-23-38-18-27-44(28-19-38)35-41-12-6-2-7-13-41)33-24-39-20-29-45(30-21-39)36-42-14-8-3-9-15-42/h1-21,25-30H,22-24,31-36H2/q+3
InChIKeyBEJPHDKBFAFDGJ-UHFFFAOYSA-N
MW622.82 g/mol
LogP7.20
Rot. Bonds15

About tris[2-(1-benzylpyridin-1-ium-4-yl)ethyl]phosphane

tris[2-(1-benzylpyridin-1-ium-4-yl)ethyl]phosphane (PubChem CID 3075455) has the molecular formula C42H45N3P+3 and a molecular weight of 622.82 g/mol. Its IUPAC name is tris[2-(1-benzylpyridin-1-ium-4-yl)ethyl]phosphane.

Molecular Properties

Compound Nametris[2-(1-benzylpyridin-1-ium-4-yl)ethyl]phosphane
PubChem CID3075455
Molecular FormulaC42H45N3P+3
Molecular Weight622.82 g/mol
Exact Mass622.33
IUPAC Nametris[2-(1-benzylpyridin-1-ium-4-yl)ethyl]phosphane
SMILESc1ccc(C[n+]2ccc(CCP(CCc3cc[n+](Cc4ccccc4)cc3)CCc3cc[n+](Cc4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C42H45N3P/c1-4-10-40(11-5-1)34-43-25-16-37(17-26-43)22-31-46(32-23-38-18-27-44(28-19-38)35-41-12-6-2-7-13-41)33-24-39-20-29-45(30-21-39)36-42-14-8-3-9-15-42/h1-21,25-30H,22-24,31-36H2/q+3
InChIKeyBEJPHDKBFAFDGJ-UHFFFAOYSA-N
XLogP7.20
TPSA11.64 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.82
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-(1-benzylpyridin-1-ium-4-yl)ethanol
CID 153354325
1-benzyl-4-tetradecylpyridin-1-ium
CID 69393999
(1-benzylpyridin-1-ium-4-yl)methanol bromide
CID 24741348
1-benzylpyridin-1-ium;copper
CID 175162288
1-benzylpyridin-1-ium-4-amine bromide
CID 17255915
1-benzyl-4-phenylpyridin-1-ium chloride
CID 10468957
1-benzylpyridin-1-ium;ethane
CID 90840399
3-[1-[[4-[[4-(3-hydroxypropyl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]propan-1-ol
CID 24844758
bis(1-benzylpyridin-1-ium-4-yl)diazene dibromide
CID 10768439
bis(1-benzylpyridin-1-ium);tetrachlorocopper(2-)
CID 171716508
(1-benzylpyridin-1-ium-4-yl)methylphosphonic acid
CID 14787580
4-azulen-2-yl-1-benzylpyridin-1-ium
CID 139730887

Frequently Asked Questions

What is the IUPAC name of tris[2-(1-benzylpyridin-1-ium-4-yl)ethyl]phosphane?
The IUPAC name of tris[2-(1-benzylpyridin-1-ium-4-yl)ethyl]phosphane (CID 3075455) is tris[2-(1-benzylpyridin-1-ium-4-yl)ethyl]phosphane.
What is the SMILES notation for tris[2-(1-benzylpyridin-1-ium-4-yl)ethyl]phosphane?
The canonical SMILES for tris[2-(1-benzylpyridin-1-ium-4-yl)ethyl]phosphane is c1ccc(C[n+]2ccc(CCP(CCc3cc[n+](Cc4ccccc4)cc3)CCc3cc[n+](Cc4ccccc4)cc3)cc2)cc1.
What is the InChIKey of tris[2-(1-benzylpyridin-1-ium-4-yl)ethyl]phosphane?
The InChIKey is BEJPHDKBFAFDGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45N3P/c1-4-10-40(11-5-1)34-43-25-16-37(17-26-43)22-31-46(32-23-38-18-27-44(28-19-38)35-41-12-6-2-7-13-41)33-24-39-20-29-45(30-21-39)36-42-14-8-3-9-15-42/h1-21,25-30H,22-24,31-36H2/q+3.
What are the key properties of tris[2-(1-benzylpyridin-1-ium-4-yl)ethyl]phosphane?
tris[2-(1-benzylpyridin-1-ium-4-yl)ethyl]phosphane has a molecular weight of 622.82 g/mol, XLogP of 7.20, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tris[2-(1-benzylpyridin-1-ium-4-yl)ethyl]phosphane is sourced from PubChem (CID 3075455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).