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

C114H112N12O18Si — CID 59993897

IUPAC1-[2,3-bis[2-[2,3-bis[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenoxy]ethoxy]propoxy]ethoxy]propoxy]-3-[3-(2,6,7-trioxa-1-silabicyclo[2.2.1]heptan-1-yl)propoxy]propan-2-ol
SMILESOC(COCCC[Si]12OCC(CO1)O2)COCC(COCCOCC(COCCOc1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1)OCCOc1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1)OCCOCC(COCCOc1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1)OCCOc1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1
InChIInChI=1S/C114H112N12O18Si/c127-90(72-128-50-17-63-145-142-80-98(144-145)81-143-145)73-134-79-97(139-58-55-133-77-96(141-62-60-138-94-40-32-85(33-41-94)89-70-113(105-24-7-15-48-121-105)126-114(71-89)106-25-8-16-49-122-106)76-132-54-57-136-92-36-28-83(29-37-92)87-66-109(101-20-3-11-44-117-101)124-110(67-87)102-21-4-12-45-118-102)78-130-52-51-129-74-95(140-61-59-137-93-38-30-84(31-39-93)88-68-111(103-22-5-13-46-119-103)125-112(69-88)104-23-6-14-47-120-104)75-131-53-56-135-91-34-26-82(27-35-91)86-64-107(99-18-1-9-42-115-99)123-108(65-86)100-19-2-10-43-116-100/h1-16,18-49,64-71,90,95-98,127H,17,50-63,72-81H2
InChIKeyRRYROGYHTZVVCR-UHFFFAOYSA-N
MW1966.30 g/mol
LogP18.45
Rot. Bonds57

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-(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-(2,6,7-trioxa-1-silabicyclo[2.2.1]heptan-1-yl)propoxy]propan-2-ol (PubChem CID 59993897) has the molecular formula C114H112N12O18Si and a molecular weight of 1966.30 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-(2,6,7-trioxa-1-silabicyclo[2.2.1]heptan-1-yl)propoxy]propan-2-ol.

Molecular Properties

Compound Name1-[2,3-bis[2-[2,3-bis[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenoxy]ethoxy]propoxy]ethoxy]propoxy]-3-[3-(2,6,7-trioxa-1-silabicyclo[2.2.1]heptan-1-yl)propoxy]propan-2-ol
PubChem CID59993897
Molecular FormulaC114H112N12O18Si
Molecular Weight1966.30 g/mol
Exact Mass1964.80
IUPAC Name1-[2,3-bis[2-[2,3-bis[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenoxy]ethoxy]propoxy]ethoxy]propoxy]-3-[3-(2,6,7-trioxa-1-silabicyclo[2.2.1]heptan-1-yl)propoxy]propan-2-ol
SMILESOC(COCCC[Si]12OCC(CO1)O2)COCC(COCCOCC(COCCOc1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1)OCCOc1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1)OCCOCC(COCCOc1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1)OCCOc1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1
InChIInChI=1S/C114H112N12O18Si/c127-90(72-128-50-17-63-145-142-80-98(144-145)81-143-145)73-134-79-97(139-58-55-133-77-96(141-62-60-138-94-40-32-85(33-41-94)89-70-113(105-24-7-15-48-121-105)126-114(71-89)106-25-8-16-49-122-106)76-132-54-57-136-92-36-28-83(29-37-92)87-66-109(101-20-3-11-44-117-101)124-110(67-87)102-21-4-12-45-118-102)78-130-52-51-129-74-95(140-61-59-137-93-38-30-84(31-39-93)88-68-111(103-22-5-13-46-119-103)125-112(69-88)104-23-6-14-47-120-104)75-131-53-56-135-91-34-26-82(27-35-91)86-64-107(99-18-1-9-42-115-99)123-108(65-86)100-19-2-10-43-116-100/h1-16,18-49,64-71,90,95-98,127H,17,50-63,72-81H2
InChIKeyRRYROGYHTZVVCR-UHFFFAOYSA-N
XLogP18.45
TPSA331.82 Ų
H-Bond Donors1
H-Bond Acceptors30
Rotatable Bonds57
Heavy Atoms145
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001966.30
LogP ≤ 518.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(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-(2,6,7-trioxa-1-silabicyclo[2.2.1]heptan-1-yl)propoxy]propan-2-ol (CID 59993897) 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-(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-(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-(2,6,7-trioxa-1-silabicyclo[2.2.1]heptan-1-yl)propoxy]propan-2-ol is OC(COCCC[Si]12OCC(CO1)O2)COCC(COCCOCC(COCCOc1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1)OCCOc1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1)OCCOCC(COCCOc1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1)OCCOc1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1.
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-(2,6,7-trioxa-1-silabicyclo[2.2.1]heptan-1-yl)propoxy]propan-2-ol?
The InChIKey is RRYROGYHTZVVCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C114H112N12O18Si/c127-90(72-128-50-17-63-145-142-80-98(144-145)81-143-145)73-134-79-97(139-58-55-133-77-96(141-62-60-138-94-40-32-85(33-41-94)89-70-113(105-24-7-15-48-121-105)126-114(71-89)106-25-8-16-49-122-106)76-132-54-57-136-92-36-28-83(29-37-92)87-66-109(101-20-3-11-44-117-101)124-110(67-87)102-21-4-12-45-118-102)78-130-52-51-129-74-95(140-61-59-137-93-38-30-84(31-39-93)88-68-111(103-22-5-13-46-119-103)125-112(69-88)104-23-6-14-47-120-104)75-131-53-56-135-91-34-26-82(27-35-91)86-64-107(99-18-1-9-42-115-99)123-108(65-86)100-19-2-10-43-116-100/h1-16,18-49,64-71,90,95-98,127H,17,50-63,72-81H2.
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-(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-(2,6,7-trioxa-1-silabicyclo[2.2.1]heptan-1-yl)propoxy]propan-2-ol has a molecular weight of 1966.30 g/mol, XLogP of 18.45, 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-(2,6,7-trioxa-1-silabicyclo[2.2.1]heptan-1-yl)propoxy]propan-2-ol is sourced from PubChem (CID 59993897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).