4-[[3,5-bis(phenylmethoxy)phenyl]methylsulfanyl]-2,6-dipyridin-2-ylpyridine

C36H29N3O2S — CID 86085419

IUPAC4-[[3,5-bis(phenylmethoxy)phenyl]methylsulfanyl]-2,6-dipyridin-2-ylpyridine
SMILESc1ccc(COc2cc(CSc3cc(-c4ccccn4)nc(-c4ccccn4)c3)cc(OCc3ccccc3)c2)cc1
InChIInChI=1S/C36H29N3O2S/c1-3-11-27(12-4-1)24-40-30-19-29(20-31(21-30)41-25-28-13-5-2-6-14-28)26-42-32-22-35(33-15-7-9-17-37-33)39-36(23-32)34-16-8-10-18-38-34/h1-23H,24-26H2
InChIKeyYVXXPZIPVFZTGT-UHFFFAOYSA-N
MW567.71 g/mol
LogP8.66
Rot. Bonds11

About 4-[[3,5-bis(phenylmethoxy)phenyl]methylsulfanyl]-2,6-dipyridin-2-ylpyridine

4-[[3,5-bis(phenylmethoxy)phenyl]methylsulfanyl]-2,6-dipyridin-2-ylpyridine (PubChem CID 86085419) has the molecular formula C36H29N3O2S and a molecular weight of 567.71 g/mol. Its IUPAC name is 4-[[3,5-bis(phenylmethoxy)phenyl]methylsulfanyl]-2,6-dipyridin-2-ylpyridine.

Molecular Properties

Compound Name4-[[3,5-bis(phenylmethoxy)phenyl]methylsulfanyl]-2,6-dipyridin-2-ylpyridine
PubChem CID86085419
Molecular FormulaC36H29N3O2S
Molecular Weight567.71 g/mol
Exact Mass567.20
IUPAC Name4-[[3,5-bis(phenylmethoxy)phenyl]methylsulfanyl]-2,6-dipyridin-2-ylpyridine
SMILESc1ccc(COc2cc(CSc3cc(-c4ccccn4)nc(-c4ccccn4)c3)cc(OCc3ccccc3)c2)cc1
InChIInChI=1S/C36H29N3O2S/c1-3-11-27(12-4-1)24-40-30-19-29(20-31(21-30)41-25-28-13-5-2-6-14-28)26-42-32-22-35(33-15-7-9-17-37-33)39-36(23-32)34-16-8-10-18-38-34/h1-23H,24-26H2
InChIKeyYVXXPZIPVFZTGT-UHFFFAOYSA-N
XLogP8.66
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.71
LogP ≤ 58.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[3,5-bis(phenylmethoxy)phenyl]methylsulfanyl]-2,6-dipyridin-2-ylpyridine?
The IUPAC name of 4-[[3,5-bis(phenylmethoxy)phenyl]methylsulfanyl]-2,6-dipyridin-2-ylpyridine (CID 86085419) is 4-[[3,5-bis(phenylmethoxy)phenyl]methylsulfanyl]-2,6-dipyridin-2-ylpyridine.
What is the SMILES notation for 4-[[3,5-bis(phenylmethoxy)phenyl]methylsulfanyl]-2,6-dipyridin-2-ylpyridine?
The canonical SMILES for 4-[[3,5-bis(phenylmethoxy)phenyl]methylsulfanyl]-2,6-dipyridin-2-ylpyridine is c1ccc(COc2cc(CSc3cc(-c4ccccn4)nc(-c4ccccn4)c3)cc(OCc3ccccc3)c2)cc1.
What is the InChIKey of 4-[[3,5-bis(phenylmethoxy)phenyl]methylsulfanyl]-2,6-dipyridin-2-ylpyridine?
The InChIKey is YVXXPZIPVFZTGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29N3O2S/c1-3-11-27(12-4-1)24-40-30-19-29(20-31(21-30)41-25-28-13-5-2-6-14-28)26-42-32-22-35(33-15-7-9-17-37-33)39-36(23-32)34-16-8-10-18-38-34/h1-23H,24-26H2.
What are the key properties of 4-[[3,5-bis(phenylmethoxy)phenyl]methylsulfanyl]-2,6-dipyridin-2-ylpyridine?
4-[[3,5-bis(phenylmethoxy)phenyl]methylsulfanyl]-2,6-dipyridin-2-ylpyridine has a molecular weight of 567.71 g/mol, XLogP of 8.66, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,5-bis(phenylmethoxy)phenyl]methylsulfanyl]-2,6-dipyridin-2-ylpyridine is sourced from PubChem (CID 86085419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).