5-[3-(hexoxymethyl)-5-[2-(3-iodophenyl)ethynyl]phenyl]-2-[5-[3-(hexoxymethyl)-5-[2-(3-iodophenyl)ethynyl]phenyl]-2-pyridinyl]pyridine

C52H50I2N2O2 — CID 11158975

IUPAC5-[3-(hexoxymethyl)-5-[2-(3-iodophenyl)ethynyl]phenyl]-2-[5-[3-(hexoxymethyl)-5-[2-(3-iodophenyl)ethynyl]phenyl]-2-pyridinyl]pyridine
SMILESCCCCCCOCc1cc(C#Cc2cccc(I)c2)cc(-c2ccc(-c3ccc(-c4cc(C#Cc5cccc(I)c5)cc(COCCCCCC)c4)cn3)nc2)c1
InChIInChI=1S/C52H50I2N2O2/c1-3-5-7-9-25-57-37-43-27-41(19-17-39-13-11-15-49(53)33-39)29-47(31-43)45-21-23-51(55-35-45)52-24-22-46(36-56-52)48-30-42(20-18-40-14-12-16-50(54)34-40)28-44(32-48)38-58-26-10-8-6-4-2/h11-16,21-24,27-36H,3-10,25-26,37-38H2,1-2H3
InChIKeyRXLZHIQBABYDRE-UHFFFAOYSA-N
MW988.79 g/mol
LogP13.68
Rot. Bonds17

About 5-[3-(hexoxymethyl)-5-[2-(3-iodophenyl)ethynyl]phenyl]-2-[5-[3-(hexoxymethyl)-5-[2-(3-iodophenyl)ethynyl]phenyl]-2-pyridinyl]pyridine

5-[3-(hexoxymethyl)-5-[2-(3-iodophenyl)ethynyl]phenyl]-2-[5-[3-(hexoxymethyl)-5-[2-(3-iodophenyl)ethynyl]phenyl]-2-pyridinyl]pyridine (PubChem CID 11158975) has the molecular formula C52H50I2N2O2 and a molecular weight of 988.79 g/mol. Its IUPAC name is 5-[3-(hexoxymethyl)-5-[2-(3-iodophenyl)ethynyl]phenyl]-2-[5-[3-(hexoxymethyl)-5-[2-(3-iodophenyl)ethynyl]phenyl]-2-pyridinyl]pyridine.

Molecular Properties

Compound Name5-[3-(hexoxymethyl)-5-[2-(3-iodophenyl)ethynyl]phenyl]-2-[5-[3-(hexoxymethyl)-5-[2-(3-iodophenyl)ethynyl]phenyl]-2-pyridinyl]pyridine
PubChem CID11158975
Molecular FormulaC52H50I2N2O2
Molecular Weight988.79 g/mol
Exact Mass988.20
IUPAC Name5-[3-(hexoxymethyl)-5-[2-(3-iodophenyl)ethynyl]phenyl]-2-[5-[3-(hexoxymethyl)-5-[2-(3-iodophenyl)ethynyl]phenyl]-2-pyridinyl]pyridine
SMILESCCCCCCOCc1cc(C#Cc2cccc(I)c2)cc(-c2ccc(-c3ccc(-c4cc(C#Cc5cccc(I)c5)cc(COCCCCCC)c4)cn3)nc2)c1
InChIInChI=1S/C52H50I2N2O2/c1-3-5-7-9-25-57-37-43-27-41(19-17-39-13-11-15-49(53)33-39)29-47(31-43)45-21-23-51(55-35-45)52-24-22-46(36-56-52)48-30-42(20-18-40-14-12-16-50(54)34-40)28-44(32-48)38-58-26-10-8-6-4-2/h11-16,21-24,27-36H,3-10,25-26,37-38H2,1-2H3
InChIKeyRXLZHIQBABYDRE-UHFFFAOYSA-N
XLogP13.68
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500988.79
LogP ≤ 513.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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7-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-5-methoxy-9-[[3-[3-(5-methoxy-3-methyl-3H-1-benzazepin-7-yl)-2-pyridinyl]phenyl]methyl]-3H-1-benzazepine
CID 123615562
[4-[C-[(Z)-3-[2-[3-[(2Z,4Z)-6-[6-[4-(hydroxymethyl)phenyl]-3-pyridinyl]hepta-2,4-dienyl]-5-[2-[6-[4-(hydroxymethyl)phenyl]-3-pyridinyl]phenyl]phenyl]phenyl]prop-1-enyl]-N-methylcarbonimidoyl]phenyl]methyl hypofluorite
CID 139352176
5-Heptyl-2-[4-[[[4-(5-heptyl-2-pyridinyl)-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-phenylmethoxy]-phenylmethyl]-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pyridine
CID 141772282
5-Pentyl-2-[4-[[[4-(5-pentyl-2-pyridinyl)-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-phenylmethoxy]-phenylmethyl]-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pyridine
CID 141772286
5-Hexyl-2-[4-[[[4-(5-hexyl-2-pyridinyl)-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-phenylmethoxy]-phenylmethyl]-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pyridine
CID 141772290
5-Butyl-2-[4-[[[4-(5-butyl-2-pyridinyl)-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-phenylmethoxy]-phenylmethyl]-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pyridine
CID 141772291
5-Octyl-2-[4-[[[4-(5-octyl-2-pyridinyl)-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-phenylmethoxy]-phenylmethyl]-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pyridine
CID 141772297
2-[4-[Phenyl-[phenyl-[4-(5-propyl-2-pyridinyl)-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methoxy]methyl]-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-5-propylpyridine
CID 141772301
5-[3-Ethynyl-5-(hexoxymethyl)phenyl]-2-[5-[3-ethynyl-5-(hexoxymethyl)phenyl]-2-pyridinyl]pyridine
CID 86048374
4-(5'-((4-(3,7,11,14,17-Pentaoxa-5(2,6)-pyridina-1,9(1,4)-dibenzenacyclooctadecaphane-54-ylethynyl)phenyl)ethynyl)-[2,2'-bipyridin]-5-yl)aniline
CID 121494221
4-(5'-(3,7,11,14,17-Pentaoxa-5(2,6)-pyridina-1,9(1,4)-dibenzenacyclooctadecaphane-54-ylethynyl)-[2,2'-bipyridin]-5-yl)aniline
CID 121494222

Frequently Asked Questions

What is the IUPAC name of 5-[3-(hexoxymethyl)-5-[2-(3-iodophenyl)ethynyl]phenyl]-2-[5-[3-(hexoxymethyl)-5-[2-(3-iodophenyl)ethynyl]phenyl]-2-pyridinyl]pyridine?
The IUPAC name of 5-[3-(hexoxymethyl)-5-[2-(3-iodophenyl)ethynyl]phenyl]-2-[5-[3-(hexoxymethyl)-5-[2-(3-iodophenyl)ethynyl]phenyl]-2-pyridinyl]pyridine (CID 11158975) is 5-[3-(hexoxymethyl)-5-[2-(3-iodophenyl)ethynyl]phenyl]-2-[5-[3-(hexoxymethyl)-5-[2-(3-iodophenyl)ethynyl]phenyl]-2-pyridinyl]pyridine.
What is the SMILES notation for 5-[3-(hexoxymethyl)-5-[2-(3-iodophenyl)ethynyl]phenyl]-2-[5-[3-(hexoxymethyl)-5-[2-(3-iodophenyl)ethynyl]phenyl]-2-pyridinyl]pyridine?
The canonical SMILES for 5-[3-(hexoxymethyl)-5-[2-(3-iodophenyl)ethynyl]phenyl]-2-[5-[3-(hexoxymethyl)-5-[2-(3-iodophenyl)ethynyl]phenyl]-2-pyridinyl]pyridine is CCCCCCOCc1cc(C#Cc2cccc(I)c2)cc(-c2ccc(-c3ccc(-c4cc(C#Cc5cccc(I)c5)cc(COCCCCCC)c4)cn3)nc2)c1.
What is the InChIKey of 5-[3-(hexoxymethyl)-5-[2-(3-iodophenyl)ethynyl]phenyl]-2-[5-[3-(hexoxymethyl)-5-[2-(3-iodophenyl)ethynyl]phenyl]-2-pyridinyl]pyridine?
The InChIKey is RXLZHIQBABYDRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H50I2N2O2/c1-3-5-7-9-25-57-37-43-27-41(19-17-39-13-11-15-49(53)33-39)29-47(31-43)45-21-23-51(55-35-45)52-24-22-46(36-56-52)48-30-42(20-18-40-14-12-16-50(54)34-40)28-44(32-48)38-58-26-10-8-6-4-2/h11-16,21-24,27-36H,3-10,25-26,37-38H2,1-2H3.
What are the key properties of 5-[3-(hexoxymethyl)-5-[2-(3-iodophenyl)ethynyl]phenyl]-2-[5-[3-(hexoxymethyl)-5-[2-(3-iodophenyl)ethynyl]phenyl]-2-pyridinyl]pyridine?
5-[3-(hexoxymethyl)-5-[2-(3-iodophenyl)ethynyl]phenyl]-2-[5-[3-(hexoxymethyl)-5-[2-(3-iodophenyl)ethynyl]phenyl]-2-pyridinyl]pyridine has a molecular weight of 988.79 g/mol, XLogP of 13.68, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(hexoxymethyl)-5-[2-(3-iodophenyl)ethynyl]phenyl]-2-[5-[3-(hexoxymethyl)-5-[2-(3-iodophenyl)ethynyl]phenyl]-2-pyridinyl]pyridine is sourced from PubChem (CID 11158975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).