1-[2-[2-[4-[2-(4H-azepin-7-yl)-6-pyridin-2-yl-4-pyridinyl]phenoxy]ethoxy]ethylsulfanyl]-3-[2-[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenoxy]ethoxy]ethylsulfanyl]propan-2-ol

C54H52N6O5S2 — CID 142185728

IUPAC1-[2-[2-[4-[2-(4H-azepin-7-yl)-6-pyridin-2-yl-4-pyridinyl]phenoxy]ethoxy]ethylsulfanyl]-3-[2-[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenoxy]ethoxy]ethylsulfanyl]propan-2-ol
SMILESOC(CSCCOCCOc1ccc(-c2cc(C3=NC=CCC=C3)nc(-c3ccccn3)c2)cc1)CSCCOCCOc1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1
InChIInChI=1S/C54H52N6O5S2/c61-44(39-67-33-31-63-27-29-65-46-20-16-41(17-21-46)43-36-53(49-12-4-8-24-57-49)60-54(37-43)50-13-5-9-25-58-50)38-66-32-30-62-26-28-64-45-18-14-40(15-19-45)42-34-51(47-10-2-1-6-22-55-47)59-52(35-42)48-11-3-7-23-56-48/h2-25,34-37,44,61H,1,26-33,38-39H2
InChIKeyMXCYTPWDEYJOLW-UHFFFAOYSA-N
MW929.18 g/mol
LogP10.58
Rot. Bonds24

About 1-[2-[2-[4-[2-(4H-azepin-7-yl)-6-pyridin-2-yl-4-pyridinyl]phenoxy]ethoxy]ethylsulfanyl]-3-[2-[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenoxy]ethoxy]ethylsulfanyl]propan-2-ol

1-[2-[2-[4-[2-(4H-azepin-7-yl)-6-pyridin-2-yl-4-pyridinyl]phenoxy]ethoxy]ethylsulfanyl]-3-[2-[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenoxy]ethoxy]ethylsulfanyl]propan-2-ol (PubChem CID 142185728) has the molecular formula C54H52N6O5S2 and a molecular weight of 929.18 g/mol. Its IUPAC name is 1-[2-[2-[4-[2-(4H-azepin-7-yl)-6-pyridin-2-yl-4-pyridinyl]phenoxy]ethoxy]ethylsulfanyl]-3-[2-[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenoxy]ethoxy]ethylsulfanyl]propan-2-ol.

Molecular Properties

Compound Name1-[2-[2-[4-[2-(4H-azepin-7-yl)-6-pyridin-2-yl-4-pyridinyl]phenoxy]ethoxy]ethylsulfanyl]-3-[2-[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenoxy]ethoxy]ethylsulfanyl]propan-2-ol
PubChem CID142185728
Molecular FormulaC54H52N6O5S2
Molecular Weight929.18 g/mol
Exact Mass928.34
IUPAC Name1-[2-[2-[4-[2-(4H-azepin-7-yl)-6-pyridin-2-yl-4-pyridinyl]phenoxy]ethoxy]ethylsulfanyl]-3-[2-[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenoxy]ethoxy]ethylsulfanyl]propan-2-ol
SMILESOC(CSCCOCCOc1ccc(-c2cc(C3=NC=CCC=C3)nc(-c3ccccn3)c2)cc1)CSCCOCCOc1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1
InChIInChI=1S/C54H52N6O5S2/c61-44(39-67-33-31-63-27-29-65-46-20-16-41(17-21-46)43-36-53(49-12-4-8-24-57-49)60-54(37-43)50-13-5-9-25-58-50)38-66-32-30-62-26-28-64-45-18-14-40(15-19-45)42-34-51(47-10-2-1-6-22-55-47)59-52(35-42)48-11-3-7-23-56-48/h2-25,34-37,44,61H,1,26-33,38-39H2
InChIKeyMXCYTPWDEYJOLW-UHFFFAOYSA-N
XLogP10.58
TPSA133.96 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500929.18
LogP ≤ 510.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 1-[2-[2-[4-[2-(4H-azepin-7-yl)-6-pyridin-2-yl-4-pyridinyl]phenoxy]ethoxy]ethylsulfanyl]-3-[2-[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenoxy]ethoxy]ethylsulfanyl]propan-2-ol with MolForge

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Related Compounds

Ethanol, 2-(4-[2,2':6',2''-terpyridin]-4'-ylphenoxy)-
CID 368990
1-Hexanol, 6-(4-[2,2':6',2''-terpyridin]-4'-ylphenoxy)-
CID 368991
5-(4-Butoxyphenyl)-2-(trifluoromethyl)pyridine;5-(4-butylphenyl)-2-(trifluoromethyl)pyridine;5-(4-ethoxyphenyl)-2-(trifluoromethyl)pyridine;5-(4-ethylphenyl)-2-(trifluoromethyl)pyridine;5-(4-heptylphenyl)-2-(trifluoromethyl)pyridine;5-(4-hexylphenyl)-2-(trifluoromethyl)pyridine;5-(4-pentoxyphenyl)-2-(trifluoromethyl)pyridine;5-(4-pentylphenyl)-2-(trifluoromethyl)pyridine;5-(4-propoxyphenyl)-2-(trifluoromethyl)pyridine;5-(4-propylphenyl)-2-(trifluoromethyl)pyridine
CID 173377988
3-[4-(2,6-Dipyridin-2-yl-4-pyridinyl)phenoxy]propan-1-ol
CID 171756997
4-(4-Dodecoxyphenyl)-2,6-dipyridin-2-ylpyridine
CID 15434011
5,5'-Bis(3-(4-(1-(1-(4-(3-(5-(2-(2-(5-(3-(4-(oct-7-enyloxy)phenoxy)propyl)pyridine)))pyridine)propyl)oxyphenyl)cyclohexyl))phenoxy)propyl)-2,2'-bipyridine
CID 44552573
5,5'-Bis(3-(4-(1-(1-(4-(3-(5-(2-(2-(5-(3-(4-(allyloxy)phenoxy)propyl)pyridine)))pyridine)propyl)oxyphenyl)cyclohexyl))phenoxy)propyl)-2,2'-bipyridine
CID 44552574
5,5'-Bis(3-(4-(1-(1-(4-(3-(5-(2-(2-(5-(3-hydroxypropyl)pyridine)))pyridine)propyl)oxyphenyl)cyclohexyl))phenoxy)propyl)-2,2'-bipyridine
CID 44552575
4-[4-(2-Piperidin-1-ylethoxy)phenyl]-2,6-dipyridin-2-ylpyridine
CID 72700752
4-[3-(2,6-Dipyridin-2-yl-4-pyridinyl)-5-phenylmethoxyphenyl]-2,6-dipyridin-2-ylpyridine
CID 85967898
4-[2-[2-[7-[2-[2-[(2,6-Dipyridin-2-yl-4-pyridinyl)oxy]ethoxy]ethoxy]naphthalen-2-yl]oxyethoxy]ethoxy]-2,6-dipyridin-2-ylpyridine
CID 101272846
4-(4-Phenylmethoxyphenyl)-2,6-dipyridin-2-ylpyridine
CID 101416105

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[4-[2-(4H-azepin-7-yl)-6-pyridin-2-yl-4-pyridinyl]phenoxy]ethoxy]ethylsulfanyl]-3-[2-[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenoxy]ethoxy]ethylsulfanyl]propan-2-ol?
The IUPAC name of 1-[2-[2-[4-[2-(4H-azepin-7-yl)-6-pyridin-2-yl-4-pyridinyl]phenoxy]ethoxy]ethylsulfanyl]-3-[2-[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenoxy]ethoxy]ethylsulfanyl]propan-2-ol (CID 142185728) is 1-[2-[2-[4-[2-(4H-azepin-7-yl)-6-pyridin-2-yl-4-pyridinyl]phenoxy]ethoxy]ethylsulfanyl]-3-[2-[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenoxy]ethoxy]ethylsulfanyl]propan-2-ol.
What is the SMILES notation for 1-[2-[2-[4-[2-(4H-azepin-7-yl)-6-pyridin-2-yl-4-pyridinyl]phenoxy]ethoxy]ethylsulfanyl]-3-[2-[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenoxy]ethoxy]ethylsulfanyl]propan-2-ol?
The canonical SMILES for 1-[2-[2-[4-[2-(4H-azepin-7-yl)-6-pyridin-2-yl-4-pyridinyl]phenoxy]ethoxy]ethylsulfanyl]-3-[2-[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenoxy]ethoxy]ethylsulfanyl]propan-2-ol is OC(CSCCOCCOc1ccc(-c2cc(C3=NC=CCC=C3)nc(-c3ccccn3)c2)cc1)CSCCOCCOc1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1.
What is the InChIKey of 1-[2-[2-[4-[2-(4H-azepin-7-yl)-6-pyridin-2-yl-4-pyridinyl]phenoxy]ethoxy]ethylsulfanyl]-3-[2-[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenoxy]ethoxy]ethylsulfanyl]propan-2-ol?
The InChIKey is MXCYTPWDEYJOLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H52N6O5S2/c61-44(39-67-33-31-63-27-29-65-46-20-16-41(17-21-46)43-36-53(49-12-4-8-24-57-49)60-54(37-43)50-13-5-9-25-58-50)38-66-32-30-62-26-28-64-45-18-14-40(15-19-45)42-34-51(47-10-2-1-6-22-55-47)59-52(35-42)48-11-3-7-23-56-48/h2-25,34-37,44,61H,1,26-33,38-39H2.
What are the key properties of 1-[2-[2-[4-[2-(4H-azepin-7-yl)-6-pyridin-2-yl-4-pyridinyl]phenoxy]ethoxy]ethylsulfanyl]-3-[2-[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenoxy]ethoxy]ethylsulfanyl]propan-2-ol?
1-[2-[2-[4-[2-(4H-azepin-7-yl)-6-pyridin-2-yl-4-pyridinyl]phenoxy]ethoxy]ethylsulfanyl]-3-[2-[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenoxy]ethoxy]ethylsulfanyl]propan-2-ol has a molecular weight of 929.18 g/mol, XLogP of 10.58, 24 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[4-[2-(4H-azepin-7-yl)-6-pyridin-2-yl-4-pyridinyl]phenoxy]ethoxy]ethylsulfanyl]-3-[2-[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenoxy]ethoxy]ethylsulfanyl]propan-2-ol is sourced from PubChem (CID 142185728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).