(1-benzyl-5-phenyltriazol-4-yl)-tributylstannane;tributyl(2-phenylethynyl)stannane

C47H71N3Sn2 — CID 161494023

IUPAC(1-benzyl-5-phenyltriazol-4-yl)-tributylstannane;tributyl(2-phenylethynyl)stannane
SMILESCCCC[Sn](C#Cc1ccccc1)(CCCC)CCCC.CCCC[Sn](CCCC)(CCCC)c1nnn(Cc2ccccc2)c1-c1ccccc1
InChIInChI=1S/C15H12N3.C8H5.6C4H9.2Sn/c1-3-7-13(8-4-1)12-18-15(11-16-17-18)14-9-5-2-6-10-14;1-2-8-6-4-3-5-7-8;6*1-3-4-2;;/h1-10H,12H2;3-7H;6*1,3-4H2,2H3;;
InChIKeyWFYTXEIVOXXLOQ-UHFFFAOYSA-N
MW915.53 g/mol
LogP13.48
Rot. Bonds22

About (1-benzyl-5-phenyltriazol-4-yl)-tributylstannane;tributyl(2-phenylethynyl)stannane

(1-benzyl-5-phenyltriazol-4-yl)-tributylstannane;tributyl(2-phenylethynyl)stannane (PubChem CID 161494023) has the molecular formula C47H71N3Sn2 and a molecular weight of 915.53 g/mol. Its IUPAC name is (1-benzyl-5-phenyltriazol-4-yl)-tributylstannane;tributyl(2-phenylethynyl)stannane.

Molecular Properties

Compound Name(1-benzyl-5-phenyltriazol-4-yl)-tributylstannane;tributyl(2-phenylethynyl)stannane
PubChem CID161494023
Molecular FormulaC47H71N3Sn2
Molecular Weight915.53 g/mol
Exact Mass917.37
IUPAC Name(1-benzyl-5-phenyltriazol-4-yl)-tributylstannane;tributyl(2-phenylethynyl)stannane
SMILESCCCC[Sn](C#Cc1ccccc1)(CCCC)CCCC.CCCC[Sn](CCCC)(CCCC)c1nnn(Cc2ccccc2)c1-c1ccccc1
InChIInChI=1S/C15H12N3.C8H5.6C4H9.2Sn/c1-3-7-13(8-4-1)12-18-15(11-16-17-18)14-9-5-2-6-10-14;1-2-8-6-4-3-5-7-8;6*1-3-4-2;;/h1-10H,12H2;3-7H;6*1,3-4H2,2H3;;
InChIKeyWFYTXEIVOXXLOQ-UHFFFAOYSA-N
XLogP13.48
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500915.53
LogP ≤ 513.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-benzyl-5-phenyltriazol-4-yl)-tributylstannane;tributyl(2-phenylethynyl)stannane?
The IUPAC name of (1-benzyl-5-phenyltriazol-4-yl)-tributylstannane;tributyl(2-phenylethynyl)stannane (CID 161494023) is (1-benzyl-5-phenyltriazol-4-yl)-tributylstannane;tributyl(2-phenylethynyl)stannane.
What is the SMILES notation for (1-benzyl-5-phenyltriazol-4-yl)-tributylstannane;tributyl(2-phenylethynyl)stannane?
The canonical SMILES for (1-benzyl-5-phenyltriazol-4-yl)-tributylstannane;tributyl(2-phenylethynyl)stannane is CCCC[Sn](C#Cc1ccccc1)(CCCC)CCCC.CCCC[Sn](CCCC)(CCCC)c1nnn(Cc2ccccc2)c1-c1ccccc1.
What is the InChIKey of (1-benzyl-5-phenyltriazol-4-yl)-tributylstannane;tributyl(2-phenylethynyl)stannane?
The InChIKey is WFYTXEIVOXXLOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N3.C8H5.6C4H9.2Sn/c1-3-7-13(8-4-1)12-18-15(11-16-17-18)14-9-5-2-6-10-14;1-2-8-6-4-3-5-7-8;6*1-3-4-2;;/h1-10H,12H2;3-7H;6*1,3-4H2,2H3;;.
What are the key properties of (1-benzyl-5-phenyltriazol-4-yl)-tributylstannane;tributyl(2-phenylethynyl)stannane?
(1-benzyl-5-phenyltriazol-4-yl)-tributylstannane;tributyl(2-phenylethynyl)stannane has a molecular weight of 915.53 g/mol, XLogP of 13.48, 22 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzyl-5-phenyltriazol-4-yl)-tributylstannane;tributyl(2-phenylethynyl)stannane is sourced from PubChem (CID 161494023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).