5-[[4-chloro-5-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile;5-chloro-4-[[3-[3-[(2-chloro-4-formyl-5-hydroxyphenoxy)methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-hydroxybenzaldehyde;5-(chloromethyl)pyridine-3-carbonitrile

C81H61Cl5N6O12 — CID 161098632

About 5-[[4-chloro-5-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile;5-chloro-4-[[3-[3-[(2-chloro-4-formyl-5-hydroxyphenoxy)methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-hydroxybenzaldehyde;5-(chloromethyl)pyridine-3-carbonitrile

5-[[4-chloro-5-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile;5-chloro-4-[[3-[3-[(2-chloro-4-formyl-5-hydroxyphenoxy)methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-hydroxybenzaldehyde;5-(chloromethyl)pyridine-3-carbonitrile (PubChem CID 161098632) has the molecular formula C81H61Cl5N6O12 and a molecular weight of 1487.67 g/mol. Its IUPAC name is 5-[[4-chloro-5-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile;5-chloro-4-[[3-[3-[(2-chloro-4-formyl-5-hydroxyphenoxy)methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-hydroxybenzaldehyde;5-(chloromethyl)pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[4-chloro-5-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile;5-chloro-4-[[3-[3-[(2-chloro-4-formyl-5-hydroxyphenoxy)methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-hydroxybenzaldehyde;5-(chloromethyl)pyridine-3-carbonitrile
• PubChem CID: 161098632
• Molecular Formula: C81H61Cl5N6O12
• Molecular Weight: 1487.67 g/mol
• Exact Mass: 1484.28
• IUPAC Name: 5-[[4-chloro-5-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile;5-chloro-4-[[3-[3-[(2-chloro-4-formyl-5-hydroxyphenoxy)methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-hydroxybenzaldehyde;5-(chloromethyl)pyridine-3-carbonitrile
• SMILES: Cc1c(COc2cc(O)c(C=O)cc2Cl)cccc1-c1cccc(COc2cc(O)c(C=O)cc2Cl)c1C.Cc1c(COc2cc(OCc3cncc(C#N)c3)c(C=O)cc2Cl)cccc1-c1cccc(COc2cc(OCc3cncc(C#N)c3)c(C=O)cc2Cl)c1C.N#Cc1cncc(CCl)c1
• InChI: InChI=1S/C44H32Cl2N4O6.C30H24Cl2O6.C7H5ClN2/c1-27-33(25-55-43-13-41(35(21-51)11-39(43)45)53-23-31-9-29(15-47)17-49-19-31)5-3-7-37(27)38-8-4-6-34(28(38)2)26-56-44-14-42(36(22-52)12-40(44)46)54-24-32-10-30(16-48)18-50-20-32;1-17-19(15-37-29-11-27(35)21(13-33)9-25(29)31)5-3-7-23(17)24-8-4-6-20(18(24)2)16-38-30-12-28(36)22(14-34)10-26(30)32;8-2-6-1-7(3-9)5-10-4-6/h3-14,17-22H,23-26H2,1-2H3;3-14,35-36H,15-16H2,1-2H3;1,4-5H,2H2
• InChIKey: UIDAKLJDEQSSGB-UHFFFAOYSA-N
• XLogP: 18.92
• TPSA: 274.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 25
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1487.67
LogP ≤ 5	18.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[4-chloro-5-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile;5-chloro-4-[[3-[3-[(2-chloro-4-formyl-5-hydroxyphenoxy)methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-hydroxybenzaldehyde;5-(chloromethyl)pyridine-3-carbonitrile?

The IUPAC name of 5-[[4-chloro-5-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile;5-chloro-4-[[3-[3-[(2-chloro-4-formyl-5-hydroxyphenoxy)methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-hydroxybenzaldehyde;5-(chloromethyl)pyridine-3-carbonitrile (CID 161098632) is 5-[[4-chloro-5-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile;5-chloro-4-[[3-[3-[(2-chloro-4-formyl-5-hydroxyphenoxy)methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-hydroxybenzaldehyde;5-(chloromethyl)pyridine-3-carbonitrile.

What is the SMILES notation for 5-[[4-chloro-5-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile;5-chloro-4-[[3-[3-[(2-chloro-4-formyl-5-hydroxyphenoxy)methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-hydroxybenzaldehyde;5-(chloromethyl)pyridine-3-carbonitrile?

The canonical SMILES for 5-[[4-chloro-5-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile;5-chloro-4-[[3-[3-[(2-chloro-4-formyl-5-hydroxyphenoxy)methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-hydroxybenzaldehyde;5-(chloromethyl)pyridine-3-carbonitrile is Cc1c(COc2cc(O)c(C=O)cc2Cl)cccc1-c1cccc(COc2cc(O)c(C=O)cc2Cl)c1C.Cc1c(COc2cc(OCc3cncc(C#N)c3)c(C=O)cc2Cl)cccc1-c1cccc(COc2cc(OCc3cncc(C#N)c3)c(C=O)cc2Cl)c1C.N#Cc1cncc(CCl)c1.

What is the InChIKey of 5-[[4-chloro-5-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile;5-chloro-4-[[3-[3-[(2-chloro-4-formyl-5-hydroxyphenoxy)methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-hydroxybenzaldehyde;5-(chloromethyl)pyridine-3-carbonitrile?

The InChIKey is UIDAKLJDEQSSGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H32Cl2N4O6.C30H24Cl2O6.C7H5ClN2/c1-27-33(25-55-43-13-41(35(21-51)11-39(43)45)53-23-31-9-29(15-47)17-49-19-31)5-3-7-37(27)38-8-4-6-34(28(38)2)26-56-44-14-42(36(22-52)12-40(44)46)54-24-32-10-30(16-48)18-50-20-32;1-17-19(15-37-29-11-27(35)21(13-33)9-25(29)31)5-3-7-23(17)24-8-4-6-20(18(24)2)16-38-30-12-28(36)22(14-34)10-26(30)32;8-2-6-1-7(3-9)5-10-4-6/h3-14,17-22H,23-26H2,1-2H3;3-14,35-36H,15-16H2,1-2H3;1,4-5H,2H2.

What are the key properties of 5-[[4-chloro-5-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile;5-chloro-4-[[3-[3-[(2-chloro-4-formyl-5-hydroxyphenoxy)methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-hydroxybenzaldehyde;5-(chloromethyl)pyridine-3-carbonitrile?

5-[[4-chloro-5-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile;5-chloro-4-[[3-[3-[(2-chloro-4-formyl-5-hydroxyphenoxy)methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-hydroxybenzaldehyde;5-(chloromethyl)pyridine-3-carbonitrile has a molecular weight of 1487.67 g/mol, XLogP of 18.92, 25 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-chloro-5-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile;5-chloro-4-[[3-[3-[(2-chloro-4-formyl-5-hydroxyphenoxy)methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-hydroxybenzaldehyde;5-(chloromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 161098632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).