2,6-bis[5-[3-(hexoxymethyl)-5-iodophenyl]-2-pyridinyl]pyridine

C41H45I2N3O2 — CID 100962748

IUPAC2,6-bis[5-[3-(hexoxymethyl)-5-iodophenyl]-2-pyridinyl]pyridine
SMILESCCCCCCOCc1cc(I)cc(-c2ccc(-c3cccc(-c4ccc(-c5cc(I)cc(COCCCCCC)c5)cn4)n3)nc2)c1
InChIInChI=1S/C41H45I2N3O2/c1-3-5-7-9-18-47-28-30-20-34(24-36(42)22-30)32-14-16-38(44-26-32)40-12-11-13-41(46-40)39-17-15-33(27-45-39)35-21-31(23-37(43)25-35)29-48-19-10-8-6-4-2/h11-17,20-27H,3-10,18-19,28-29H2,1-2H3
InChIKeyDLDUXOPONGTTMJ-UHFFFAOYSA-N
MW865.64 g/mol
LogP11.94
Rot. Bonds18

About 2,6-bis[5-[3-(hexoxymethyl)-5-iodophenyl]-2-pyridinyl]pyridine

2,6-bis[5-[3-(hexoxymethyl)-5-iodophenyl]-2-pyridinyl]pyridine (PubChem CID 100962748) has the molecular formula C41H45I2N3O2 and a molecular weight of 865.64 g/mol. Its IUPAC name is 2,6-bis[5-[3-(hexoxymethyl)-5-iodophenyl]-2-pyridinyl]pyridine.

Molecular Properties

Compound Name2,6-bis[5-[3-(hexoxymethyl)-5-iodophenyl]-2-pyridinyl]pyridine
PubChem CID100962748
Molecular FormulaC41H45I2N3O2
Molecular Weight865.64 g/mol
Exact Mass865.16
IUPAC Name2,6-bis[5-[3-(hexoxymethyl)-5-iodophenyl]-2-pyridinyl]pyridine
SMILESCCCCCCOCc1cc(I)cc(-c2ccc(-c3cccc(-c4ccc(-c5cc(I)cc(COCCCCCC)c5)cn4)n3)nc2)c1
InChIInChI=1S/C41H45I2N3O2/c1-3-5-7-9-18-47-28-30-20-34(24-36(42)22-30)32-14-16-38(44-26-32)40-12-11-13-41(46-40)39-17-15-33(27-45-39)35-21-31(23-37(43)25-35)29-48-19-10-8-6-4-2/h11-17,20-27H,3-10,18-19,28-29H2,1-2H3
InChIKeyDLDUXOPONGTTMJ-UHFFFAOYSA-N
XLogP11.94
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.64
LogP ≤ 511.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-((Benzyloxy)methyl)-4'-(tert-butyl)-2'-(5-fluoropyridin-2-yl)-[1,1'-biphenyl]-2-yl)-3-methylpyridine
CID 155908964
5-[3-[(4-Phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]-2-piperidin-4-ylpyridine
CID 58993699
[3,5-Bis[phenylmethoxy-[2-pyridin-2-yl-4-(trifluoromethyl)phenyl]boranyl]phenyl]-phenylmethoxy-[2-pyridin-2-yl-4-(trifluoromethyl)phenyl]borane
CID 87384624
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
2-Cyclopropyl-5-[2-(1,1-difluoroethoxymethyl)phenyl]pyridine;3-[2-(1,1-difluoroethoxymethyl)phenyl]-5-methylpyridine;ethane;hexane
CID 144130267
[2-(6-Pyridin-2-yl-3-pyridinyl)ethanimidoyl] 5-fluoro-2-(2-propan-2-ylphenyl)benzenecarboximidate
CID 177181103
4-(4-Dodecoxyphenyl)-2,6-dipyridin-2-ylpyridine
CID 15434011

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[5-[3-(hexoxymethyl)-5-iodophenyl]-2-pyridinyl]pyridine?
The IUPAC name of 2,6-bis[5-[3-(hexoxymethyl)-5-iodophenyl]-2-pyridinyl]pyridine (CID 100962748) is 2,6-bis[5-[3-(hexoxymethyl)-5-iodophenyl]-2-pyridinyl]pyridine.
What is the SMILES notation for 2,6-bis[5-[3-(hexoxymethyl)-5-iodophenyl]-2-pyridinyl]pyridine?
The canonical SMILES for 2,6-bis[5-[3-(hexoxymethyl)-5-iodophenyl]-2-pyridinyl]pyridine is CCCCCCOCc1cc(I)cc(-c2ccc(-c3cccc(-c4ccc(-c5cc(I)cc(COCCCCCC)c5)cn4)n3)nc2)c1.
What is the InChIKey of 2,6-bis[5-[3-(hexoxymethyl)-5-iodophenyl]-2-pyridinyl]pyridine?
The InChIKey is DLDUXOPONGTTMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45I2N3O2/c1-3-5-7-9-18-47-28-30-20-34(24-36(42)22-30)32-14-16-38(44-26-32)40-12-11-13-41(46-40)39-17-15-33(27-45-39)35-21-31(23-37(43)25-35)29-48-19-10-8-6-4-2/h11-17,20-27H,3-10,18-19,28-29H2,1-2H3.
What are the key properties of 2,6-bis[5-[3-(hexoxymethyl)-5-iodophenyl]-2-pyridinyl]pyridine?
2,6-bis[5-[3-(hexoxymethyl)-5-iodophenyl]-2-pyridinyl]pyridine has a molecular weight of 865.64 g/mol, XLogP of 11.94, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[5-[3-(hexoxymethyl)-5-iodophenyl]-2-pyridinyl]pyridine is sourced from PubChem (CID 100962748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).