1-[2,3-bis[2-[2,3-bis[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenoxy]ethoxy]propoxy]ethoxy]propoxy]-3-[3-(3,5-dimethyl-2,6,7-trioxa-1-silabicyclo[2.2.1]heptan-1-yl)propoxy]propan-2-ol

C116H116N12O18Si — CID 23516603

About 1-[2,3-bis[2-[2,3-bis[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenoxy]ethoxy]propoxy]ethoxy]propoxy]-3-[3-(3,5-dimethyl-2,6,7-trioxa-1-silabicyclo[2.2.1]heptan-1-yl)propoxy]propan-2-ol

1-[2,3-bis[2-[2,3-bis[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenoxy]ethoxy]propoxy]ethoxy]propoxy]-3-[3-(3,5-dimethyl-2,6,7-trioxa-1-silabicyclo[2.2.1]heptan-1-yl)propoxy]propan-2-ol (PubChem CID 23516603) has the molecular formula C116H116N12O18Si and a molecular weight of 1994.36 g/mol. Its IUPAC name is 1-[2,3-bis[2-[2,3-bis[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenoxy]ethoxy]propoxy]ethoxy]propoxy]-3-[3-(3,5-dimethyl-2,6,7-trioxa-1-silabicyclo[2.2.1]heptan-1-yl)propoxy]propan-2-ol.

Molecular Properties

• Compound Name: 1-[2,3-bis[2-[2,3-bis[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenoxy]ethoxy]propoxy]ethoxy]propoxy]-3-[3-(3,5-dimethyl-2,6,7-trioxa-1-silabicyclo[2.2.1]heptan-1-yl)propoxy]propan-2-ol
• PubChem CID: 23516603
• Molecular Formula: C116H116N12O18Si
• Molecular Weight: 1994.36 g/mol
• Exact Mass: 1992.83
• IUPAC Name: 1-[2,3-bis[2-[2,3-bis[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenoxy]ethoxy]propoxy]ethoxy]propoxy]-3-[3-(3,5-dimethyl-2,6,7-trioxa-1-silabicyclo[2.2.1]heptan-1-yl)propoxy]propan-2-ol
• SMILES: CC1O[Si]2(CCCOCC(O)COCC(COCCOCC(COCCOc3ccc(-c4cc(-c5ccccn5)nc(-c5ccccn5)c4)cc3)OCCOc3ccc(-c4cc(-c5ccccn5)nc(-c5ccccn5)c4)cc3)OCCOCC(COCCOc3ccc(-c4cc(-c5ccccn5)nc(-c5ccccn5)c4)cc3)OCCOc3ccc(-c4cc(-c5ccccn5)nc(-c5ccccn5)c4)cc3)OC(C)C1O2
• InChI: InChI=1S/C116H116N12O18Si/c1-82-116-83(2)145-147(144-82,146-116)65-19-52-130-74-92(129)75-136-81-99(141-60-57-135-79-98(143-64-62-140-96-42-34-87(35-43-96)91-72-114(106-26-9-17-50-123-106)128-115(73-91)107-27-10-18-51-124-107)78-134-56-59-138-94-38-30-85(31-39-94)89-68-110(102-22-5-13-46-119-102)126-111(69-89)103-23-6-14-47-120-103)80-132-54-53-131-76-97(142-63-61-139-95-40-32-86(33-41-95)90-70-112(104-24-7-15-48-121-104)127-113(71-90)105-25-8-16-49-122-105)77-133-55-58-137-93-36-28-84(29-37-93)88-66-108(100-20-3-11-44-117-100)125-109(67-88)101-21-4-12-45-118-101/h3-18,20-51,66-73,82-83,92,97-99,116,129H,19,52-65,74-81H2,1-2H3
• InChIKey: HNMUHRZHTVBZTJ-UHFFFAOYSA-N
• XLogP: 19.23
• TPSA: 331.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 30
• Rotatable Bonds: 57
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1994.36
LogP ≤ 5	19.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2,3-bis[2-[2,3-bis[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenoxy]ethoxy]propoxy]ethoxy]propoxy]-3-[3-(3,5-dimethyl-2,6,7-trioxa-1-silabicyclo[2.2.1]heptan-1-yl)propoxy]propan-2-ol?

The IUPAC name of 1-[2,3-bis[2-[2,3-bis[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenoxy]ethoxy]propoxy]ethoxy]propoxy]-3-[3-(3,5-dimethyl-2,6,7-trioxa-1-silabicyclo[2.2.1]heptan-1-yl)propoxy]propan-2-ol (CID 23516603) is 1-[2,3-bis[2-[2,3-bis[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenoxy]ethoxy]propoxy]ethoxy]propoxy]-3-[3-(3,5-dimethyl-2,6,7-trioxa-1-silabicyclo[2.2.1]heptan-1-yl)propoxy]propan-2-ol.

What is the SMILES notation for 1-[2,3-bis[2-[2,3-bis[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenoxy]ethoxy]propoxy]ethoxy]propoxy]-3-[3-(3,5-dimethyl-2,6,7-trioxa-1-silabicyclo[2.2.1]heptan-1-yl)propoxy]propan-2-ol?

The canonical SMILES for 1-[2,3-bis[2-[2,3-bis[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenoxy]ethoxy]propoxy]ethoxy]propoxy]-3-[3-(3,5-dimethyl-2,6,7-trioxa-1-silabicyclo[2.2.1]heptan-1-yl)propoxy]propan-2-ol is CC1O[Si]2(CCCOCC(O)COCC(COCCOCC(COCCOc3ccc(-c4cc(-c5ccccn5)nc(-c5ccccn5)c4)cc3)OCCOc3ccc(-c4cc(-c5ccccn5)nc(-c5ccccn5)c4)cc3)OCCOCC(COCCOc3ccc(-c4cc(-c5ccccn5)nc(-c5ccccn5)c4)cc3)OCCOc3ccc(-c4cc(-c5ccccn5)nc(-c5ccccn5)c4)cc3)OC(C)C1O2.

What is the InChIKey of 1-[2,3-bis[2-[2,3-bis[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenoxy]ethoxy]propoxy]ethoxy]propoxy]-3-[3-(3,5-dimethyl-2,6,7-trioxa-1-silabicyclo[2.2.1]heptan-1-yl)propoxy]propan-2-ol?

The InChIKey is HNMUHRZHTVBZTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C116H116N12O18Si/c1-82-116-83(2)145-147(144-82,146-116)65-19-52-130-74-92(129)75-136-81-99(141-60-57-135-79-98(143-64-62-140-96-42-34-87(35-43-96)91-72-114(106-26-9-17-50-123-106)128-115(73-91)107-27-10-18-51-124-107)78-134-56-59-138-94-38-30-85(31-39-94)89-68-110(102-22-5-13-46-119-102)126-111(69-89)103-23-6-14-47-120-103)80-132-54-53-131-76-97(142-63-61-139-95-40-32-86(33-41-95)90-70-112(104-24-7-15-48-121-104)127-113(71-90)105-25-8-16-49-122-105)77-133-55-58-137-93-36-28-84(29-37-93)88-66-108(100-20-3-11-44-117-100)125-109(67-88)101-21-4-12-45-118-101/h3-18,20-51,66-73,82-83,92,97-99,116,129H,19,52-65,74-81H2,1-2H3.

What are the key properties of 1-[2,3-bis[2-[2,3-bis[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenoxy]ethoxy]propoxy]ethoxy]propoxy]-3-[3-(3,5-dimethyl-2,6,7-trioxa-1-silabicyclo[2.2.1]heptan-1-yl)propoxy]propan-2-ol?

1-[2,3-bis[2-[2,3-bis[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenoxy]ethoxy]propoxy]ethoxy]propoxy]-3-[3-(3,5-dimethyl-2,6,7-trioxa-1-silabicyclo[2.2.1]heptan-1-yl)propoxy]propan-2-ol has a molecular weight of 1994.36 g/mol, XLogP of 19.23, 57 rotatable bonds, 1 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,3-bis[2-[2,3-bis[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenoxy]ethoxy]propoxy]ethoxy]propoxy]-3-[3-(3,5-dimethyl-2,6,7-trioxa-1-silabicyclo[2.2.1]heptan-1-yl)propoxy]propan-2-ol is sourced from PubChem (CID 23516603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).