1,2,3-trihexadecoxy-5-[(4-iodophenoxy)methyl]benzene

C61H107IO4 — CID 86004555

IUPAC1,2,3-trihexadecoxy-5-[(4-iodophenoxy)methyl]benzene
SMILESCCCCCCCCCCCCCCCCOc1cc(COc2ccc(I)cc2)cc(OCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCC
InChIInChI=1S/C61H107IO4/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-50-63-59-53-56(55-66-58-48-46-57(62)47-49-58)54-60(64-51-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)61(59)65-52-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h46-49,53-54H,4-45,50-52,55H2,1-3H3
InChIKeyIKQAFAZTJGCYBN-UHFFFAOYSA-N
MW1031.43 g/mol
LogP21.45
Rot. Bonds51

About 1,2,3-trihexadecoxy-5-[(4-iodophenoxy)methyl]benzene

1,2,3-trihexadecoxy-5-[(4-iodophenoxy)methyl]benzene (PubChem CID 86004555) has the molecular formula C61H107IO4 and a molecular weight of 1031.43 g/mol. Its IUPAC name is 1,2,3-trihexadecoxy-5-[(4-iodophenoxy)methyl]benzene.

Molecular Properties

Compound Name1,2,3-trihexadecoxy-5-[(4-iodophenoxy)methyl]benzene
PubChem CID86004555
Molecular FormulaC61H107IO4
Molecular Weight1031.43 g/mol
Exact Mass1030.72
IUPAC Name1,2,3-trihexadecoxy-5-[(4-iodophenoxy)methyl]benzene
SMILESCCCCCCCCCCCCCCCCOc1cc(COc2ccc(I)cc2)cc(OCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCC
InChIInChI=1S/C61H107IO4/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-50-63-59-53-56(55-66-58-48-46-57(62)47-49-58)54-60(64-51-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)61(59)65-52-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h46-49,53-54H,4-45,50-52,55H2,1-3H3
InChIKeyIKQAFAZTJGCYBN-UHFFFAOYSA-N
XLogP21.45
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds51
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001031.43
LogP ≤ 521.45
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'}

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Related Compounds

5-[[4-[3,5-bis[4-[(3,4,5-trihexoxyphenyl)methoxy]phenyl]phenyl]phenoxy]methyl]-1,2,3-trihexoxybenzene
CID 102393948
2,4,6-tris[4-[(3,4,5-trihexoxyphenyl)methoxy]phenyl]-1,3,5-triazine
CID 102393949
5-ethyl-1,2,3-triheptoxybenzene
CID 66940139
1,2,3-tri(icosoxy)-5-propylbenzene
CID 91304070
5-butyl-1,2,3-tris-decoxybenzene
CID 91220912
1,2,3-tridodecoxy-5-propylbenzene
CID 91343460
(3,4,5-trioctadecoxyphenyl)methanamine
CID 86674041
5-(chloromethyl)-1,2,3-tridodecoxybenzene
CID 66959757
6-[5-[4-[(3,4,5-tris-decoxyphenyl)methoxy]phenyl]thiophen-2-yl]-1,3,5-triazine-2,4-diamine
CID 102224817
N-[6-(propanoylamino)-4-[(3,4,5-tridodecoxyphenyl)methoxy]-2-pyridinyl]propanamide
CID 102146751
5-methyl-1,2,3-tri(undecoxy)benzene
CID 91267120
1,2,3-tributoxy-5-butylbenzene
CID 91807962

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trihexadecoxy-5-[(4-iodophenoxy)methyl]benzene?
The IUPAC name of 1,2,3-trihexadecoxy-5-[(4-iodophenoxy)methyl]benzene (CID 86004555) is 1,2,3-trihexadecoxy-5-[(4-iodophenoxy)methyl]benzene.
What is the SMILES notation for 1,2,3-trihexadecoxy-5-[(4-iodophenoxy)methyl]benzene?
The canonical SMILES for 1,2,3-trihexadecoxy-5-[(4-iodophenoxy)methyl]benzene is CCCCCCCCCCCCCCCCOc1cc(COc2ccc(I)cc2)cc(OCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCC.
What is the InChIKey of 1,2,3-trihexadecoxy-5-[(4-iodophenoxy)methyl]benzene?
The InChIKey is IKQAFAZTJGCYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H107IO4/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-50-63-59-53-56(55-66-58-48-46-57(62)47-49-58)54-60(64-51-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)61(59)65-52-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h46-49,53-54H,4-45,50-52,55H2,1-3H3.
What are the key properties of 1,2,3-trihexadecoxy-5-[(4-iodophenoxy)methyl]benzene?
1,2,3-trihexadecoxy-5-[(4-iodophenoxy)methyl]benzene has a molecular weight of 1031.43 g/mol, XLogP of 21.45, 51 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trihexadecoxy-5-[(4-iodophenoxy)methyl]benzene is sourced from PubChem (CID 86004555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).