4-(4-bromophenyl)-2,6-dipyridin-2-ylpyridine;2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethynyl-trimethylsilane

C47H37BrN6Si — CID 160890727

IUPAC4-(4-bromophenyl)-2,6-dipyridin-2-ylpyridine;2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethynyl-trimethylsilane
SMILESBrc1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1.C[Si](C)(C)C#Cc1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1
InChIInChI=1S/C26H23N3Si.C21H14BrN3/c1-30(2,3)17-14-20-10-12-21(13-11-20)22-18-25(23-8-4-6-15-27-23)29-26(19-22)24-9-5-7-16-28-24;22-17-9-7-15(8-10-17)16-13-20(18-5-1-3-11-23-18)25-21(14-16)19-6-2-4-12-24-19/h4-13,15-16,18-19H,1-3H3;1-14H
InChIKeySOFSELCOGDDQOY-UHFFFAOYSA-N
MW793.85 g/mol
LogP11.74
Rot. Bonds6

About 4-(4-bromophenyl)-2,6-dipyridin-2-ylpyridine;2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethynyl-trimethylsilane

4-(4-bromophenyl)-2,6-dipyridin-2-ylpyridine;2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethynyl-trimethylsilane (PubChem CID 160890727) has the molecular formula C47H37BrN6Si and a molecular weight of 793.85 g/mol. Its IUPAC name is 4-(4-bromophenyl)-2,6-dipyridin-2-ylpyridine;2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethynyl-trimethylsilane.

Molecular Properties

Compound Name4-(4-bromophenyl)-2,6-dipyridin-2-ylpyridine;2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethynyl-trimethylsilane
PubChem CID160890727
Molecular FormulaC47H37BrN6Si
Molecular Weight793.85 g/mol
Exact Mass792.20
IUPAC Name4-(4-bromophenyl)-2,6-dipyridin-2-ylpyridine;2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethynyl-trimethylsilane
SMILESBrc1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1.C[Si](C)(C)C#Cc1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1
InChIInChI=1S/C26H23N3Si.C21H14BrN3/c1-30(2,3)17-14-20-10-12-21(13-11-20)22-18-25(23-8-4-6-15-27-23)29-26(19-22)24-9-5-7-16-28-24;22-17-9-7-15(8-10-17)16-13-20(18-5-1-3-11-23-18)25-21(14-16)19-6-2-4-12-24-19/h4-13,15-16,18-19H,1-3H3;1-14H
InChIKeySOFSELCOGDDQOY-UHFFFAOYSA-N
XLogP11.74
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.85
LogP ≤ 511.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-2,6-dipyridin-2-ylpyridine;2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethynyl-trimethylsilane?
The IUPAC name of 4-(4-bromophenyl)-2,6-dipyridin-2-ylpyridine;2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethynyl-trimethylsilane (CID 160890727) is 4-(4-bromophenyl)-2,6-dipyridin-2-ylpyridine;2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethynyl-trimethylsilane.
What is the SMILES notation for 4-(4-bromophenyl)-2,6-dipyridin-2-ylpyridine;2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethynyl-trimethylsilane?
The canonical SMILES for 4-(4-bromophenyl)-2,6-dipyridin-2-ylpyridine;2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethynyl-trimethylsilane is Brc1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1.C[Si](C)(C)C#Cc1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1.
What is the InChIKey of 4-(4-bromophenyl)-2,6-dipyridin-2-ylpyridine;2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethynyl-trimethylsilane?
The InChIKey is SOFSELCOGDDQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3Si.C21H14BrN3/c1-30(2,3)17-14-20-10-12-21(13-11-20)22-18-25(23-8-4-6-15-27-23)29-26(19-22)24-9-5-7-16-28-24;22-17-9-7-15(8-10-17)16-13-20(18-5-1-3-11-23-18)25-21(14-16)19-6-2-4-12-24-19/h4-13,15-16,18-19H,1-3H3;1-14H.
What are the key properties of 4-(4-bromophenyl)-2,6-dipyridin-2-ylpyridine;2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethynyl-trimethylsilane?
4-(4-bromophenyl)-2,6-dipyridin-2-ylpyridine;2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethynyl-trimethylsilane has a molecular weight of 793.85 g/mol, XLogP of 11.74, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-2,6-dipyridin-2-ylpyridine;2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethynyl-trimethylsilane is sourced from PubChem (CID 160890727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).