2-ethynylpyridine;(3-iodopyrrol-1-yl)-tri(propan-2-yl)silane;tri(propan-2-yl)-[3-(2-pyridin-2-ylethynyl)pyrrol-1-yl]silane

C40H57IN4Si2 — CID 158093815

IUPAC2-ethynylpyridine;(3-iodopyrrol-1-yl)-tri(propan-2-yl)silane;tri(propan-2-yl)-[3-(2-pyridin-2-ylethynyl)pyrrol-1-yl]silane
SMILESC#Cc1ccccn1.CC(C)[Si](C(C)C)(C(C)C)n1ccc(C#Cc2ccccn2)c1.CC(C)[Si](C(C)C)(C(C)C)n1ccc(I)c1
InChIInChI=1S/C20H28N2Si.C13H24INSi.C7H5N/c1-16(2)23(17(3)4,18(5)6)22-14-12-19(15-22)10-11-20-9-7-8-13-21-20;1-10(2)16(11(3)4,12(5)6)15-8-7-13(14)9-15;1-2-7-5-3-4-6-8-7/h7-9,12-18H,1-6H3;7-12H,1-6H3;1,3-6H
InChIKeyFOKUOWMWFVCHRM-UHFFFAOYSA-N
MW777.00 g/mol
LogP11.49
Rot. Bonds8

About 2-ethynylpyridine;(3-iodopyrrol-1-yl)-tri(propan-2-yl)silane;tri(propan-2-yl)-[3-(2-pyridin-2-ylethynyl)pyrrol-1-yl]silane

2-ethynylpyridine;(3-iodopyrrol-1-yl)-tri(propan-2-yl)silane;tri(propan-2-yl)-[3-(2-pyridin-2-ylethynyl)pyrrol-1-yl]silane (PubChem CID 158093815) has the molecular formula C40H57IN4Si2 and a molecular weight of 777.00 g/mol. Its IUPAC name is 2-ethynylpyridine;(3-iodopyrrol-1-yl)-tri(propan-2-yl)silane;tri(propan-2-yl)-[3-(2-pyridin-2-ylethynyl)pyrrol-1-yl]silane.

Molecular Properties

Compound Name2-ethynylpyridine;(3-iodopyrrol-1-yl)-tri(propan-2-yl)silane;tri(propan-2-yl)-[3-(2-pyridin-2-ylethynyl)pyrrol-1-yl]silane
PubChem CID158093815
Molecular FormulaC40H57IN4Si2
Molecular Weight777.00 g/mol
Exact Mass776.32
IUPAC Name2-ethynylpyridine;(3-iodopyrrol-1-yl)-tri(propan-2-yl)silane;tri(propan-2-yl)-[3-(2-pyridin-2-ylethynyl)pyrrol-1-yl]silane
SMILESC#Cc1ccccn1.CC(C)[Si](C(C)C)(C(C)C)n1ccc(C#Cc2ccccn2)c1.CC(C)[Si](C(C)C)(C(C)C)n1ccc(I)c1
InChIInChI=1S/C20H28N2Si.C13H24INSi.C7H5N/c1-16(2)23(17(3)4,18(5)6)22-14-12-19(15-22)10-11-20-9-7-8-13-21-20;1-10(2)16(11(3)4,12(5)6)15-8-7-13(14)9-15;1-2-7-5-3-4-6-8-7/h7-9,12-18H,1-6H3;7-12H,1-6H3;1,3-6H
InChIKeyFOKUOWMWFVCHRM-UHFFFAOYSA-N
XLogP11.49
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.00
LogP ≤ 511.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethynylpyridine;(3-iodopyrrol-1-yl)-tri(propan-2-yl)silane;tri(propan-2-yl)-[3-(2-pyridin-2-ylethynyl)pyrrol-1-yl]silane?
The IUPAC name of 2-ethynylpyridine;(3-iodopyrrol-1-yl)-tri(propan-2-yl)silane;tri(propan-2-yl)-[3-(2-pyridin-2-ylethynyl)pyrrol-1-yl]silane (CID 158093815) is 2-ethynylpyridine;(3-iodopyrrol-1-yl)-tri(propan-2-yl)silane;tri(propan-2-yl)-[3-(2-pyridin-2-ylethynyl)pyrrol-1-yl]silane.
What is the SMILES notation for 2-ethynylpyridine;(3-iodopyrrol-1-yl)-tri(propan-2-yl)silane;tri(propan-2-yl)-[3-(2-pyridin-2-ylethynyl)pyrrol-1-yl]silane?
The canonical SMILES for 2-ethynylpyridine;(3-iodopyrrol-1-yl)-tri(propan-2-yl)silane;tri(propan-2-yl)-[3-(2-pyridin-2-ylethynyl)pyrrol-1-yl]silane is C#Cc1ccccn1.CC(C)[Si](C(C)C)(C(C)C)n1ccc(C#Cc2ccccn2)c1.CC(C)[Si](C(C)C)(C(C)C)n1ccc(I)c1.
What is the InChIKey of 2-ethynylpyridine;(3-iodopyrrol-1-yl)-tri(propan-2-yl)silane;tri(propan-2-yl)-[3-(2-pyridin-2-ylethynyl)pyrrol-1-yl]silane?
The InChIKey is FOKUOWMWFVCHRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2Si.C13H24INSi.C7H5N/c1-16(2)23(17(3)4,18(5)6)22-14-12-19(15-22)10-11-20-9-7-8-13-21-20;1-10(2)16(11(3)4,12(5)6)15-8-7-13(14)9-15;1-2-7-5-3-4-6-8-7/h7-9,12-18H,1-6H3;7-12H,1-6H3;1,3-6H.
What are the key properties of 2-ethynylpyridine;(3-iodopyrrol-1-yl)-tri(propan-2-yl)silane;tri(propan-2-yl)-[3-(2-pyridin-2-ylethynyl)pyrrol-1-yl]silane?
2-ethynylpyridine;(3-iodopyrrol-1-yl)-tri(propan-2-yl)silane;tri(propan-2-yl)-[3-(2-pyridin-2-ylethynyl)pyrrol-1-yl]silane has a molecular weight of 777.00 g/mol, XLogP of 11.49, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynylpyridine;(3-iodopyrrol-1-yl)-tri(propan-2-yl)silane;tri(propan-2-yl)-[3-(2-pyridin-2-ylethynyl)pyrrol-1-yl]silane is sourced from PubChem (CID 158093815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).