2-[4-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propoxymethyl]-2-pyridinyl]-4-methylsulfonyl-6-pyridin-2-ylpyridine

C41H39N3O6S — CID 102073215

IUPAC2-[4-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propoxymethyl]-2-pyridinyl]-4-methylsulfonyl-6-pyridin-2-ylpyridine
SMILESCOc1ccc(C(OCCCOCc2ccnc(-c3cc(S(C)(=O)=O)cc(-c4ccccn4)n3)c2)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C41H39N3O6S/c1-47-34-17-13-32(14-18-34)41(31-10-5-4-6-11-31,33-15-19-35(48-2)20-16-33)50-25-9-24-49-29-30-21-23-43-38(26-30)40-28-36(51(3,45)46)27-39(44-40)37-12-7-8-22-42-37/h4-8,10-23,26-28H,9,24-25,29H2,1-3H3
InChIKeyRRFVGAYUBSDWKI-UHFFFAOYSA-N
MW701.85 g/mol
LogP7.54
Rot. Bonds15

About 2-[4-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propoxymethyl]-2-pyridinyl]-4-methylsulfonyl-6-pyridin-2-ylpyridine

2-[4-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propoxymethyl]-2-pyridinyl]-4-methylsulfonyl-6-pyridin-2-ylpyridine (PubChem CID 102073215) has the molecular formula C41H39N3O6S and a molecular weight of 701.85 g/mol. Its IUPAC name is 2-[4-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propoxymethyl]-2-pyridinyl]-4-methylsulfonyl-6-pyridin-2-ylpyridine.

Molecular Properties

Compound Name2-[4-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propoxymethyl]-2-pyridinyl]-4-methylsulfonyl-6-pyridin-2-ylpyridine
PubChem CID102073215
Molecular FormulaC41H39N3O6S
Molecular Weight701.85 g/mol
Exact Mass701.26
IUPAC Name2-[4-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propoxymethyl]-2-pyridinyl]-4-methylsulfonyl-6-pyridin-2-ylpyridine
SMILESCOc1ccc(C(OCCCOCc2ccnc(-c3cc(S(C)(=O)=O)cc(-c4ccccn4)n3)c2)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C41H39N3O6S/c1-47-34-17-13-32(14-18-34)41(31-10-5-4-6-11-31,33-15-19-35(48-2)20-16-33)50-25-9-24-49-29-30-21-23-43-38(26-30)40-28-36(51(3,45)46)27-39(44-40)37-12-7-8-22-42-37/h4-8,10-23,26-28H,9,24-25,29H2,1-3H3
InChIKeyRRFVGAYUBSDWKI-UHFFFAOYSA-N
XLogP7.54
TPSA109.73 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.85
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propoxymethyl]-2-pyridinyl]-4-methylsulfonyl-6-pyridin-2-ylpyridine?
The IUPAC name of 2-[4-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propoxymethyl]-2-pyridinyl]-4-methylsulfonyl-6-pyridin-2-ylpyridine (CID 102073215) is 2-[4-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propoxymethyl]-2-pyridinyl]-4-methylsulfonyl-6-pyridin-2-ylpyridine.
What is the SMILES notation for 2-[4-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propoxymethyl]-2-pyridinyl]-4-methylsulfonyl-6-pyridin-2-ylpyridine?
The canonical SMILES for 2-[4-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propoxymethyl]-2-pyridinyl]-4-methylsulfonyl-6-pyridin-2-ylpyridine is COc1ccc(C(OCCCOCc2ccnc(-c3cc(S(C)(=O)=O)cc(-c4ccccn4)n3)c2)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 2-[4-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propoxymethyl]-2-pyridinyl]-4-methylsulfonyl-6-pyridin-2-ylpyridine?
The InChIKey is RRFVGAYUBSDWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39N3O6S/c1-47-34-17-13-32(14-18-34)41(31-10-5-4-6-11-31,33-15-19-35(48-2)20-16-33)50-25-9-24-49-29-30-21-23-43-38(26-30)40-28-36(51(3,45)46)27-39(44-40)37-12-7-8-22-42-37/h4-8,10-23,26-28H,9,24-25,29H2,1-3H3.
What are the key properties of 2-[4-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propoxymethyl]-2-pyridinyl]-4-methylsulfonyl-6-pyridin-2-ylpyridine?
2-[4-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propoxymethyl]-2-pyridinyl]-4-methylsulfonyl-6-pyridin-2-ylpyridine has a molecular weight of 701.85 g/mol, XLogP of 7.54, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propoxymethyl]-2-pyridinyl]-4-methylsulfonyl-6-pyridin-2-ylpyridine is sourced from PubChem (CID 102073215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).