2-[4-[4-[[1-[[4-[[4-[4-(carboxymethyl)-2,6-diiodophenoxy]-2,6-diiodophenoxy]methyl]triazol-1-yl]methyl]triazol-4-yl]methoxy]-3,5-diiodophenoxy]-3,5-diiodophenyl]acetic acid;propane

C38H30I8N6O8 — CID 162031501

IUPAC2-[4-[4-[[1-[[4-[[4-[4-(carboxymethyl)-2,6-diiodophenoxy]-2,6-diiodophenoxy]methyl]triazol-1-yl]methyl]triazol-4-yl]methoxy]-3,5-diiodophenoxy]-3,5-diiodophenyl]acetic acid;propane
SMILESCCC.O=C(O)Cc1cc(I)c(Oc2cc(I)c(OCc3cn(Cn4cc(COc5c(I)cc(Oc6c(I)cc(CC(=O)O)cc6I)cc5I)nn4)nn3)c(I)c2)c(I)c1
InChIInChI=1S/C35H22I8N6O8.C3H8/c36-22-1-16(5-30(50)51)2-23(37)34(22)56-20-7-26(40)32(27(41)8-20)54-13-18-11-48(46-44-18)15-49-12-19(45-47-49)14-55-33-28(42)9-21(10-29(33)43)57-35-24(38)3-17(4-25(35)39)6-31(52)53;1-3-2/h1-4,7-12H,5-6,13-15H2,(H,50,51)(H,52,53);3H2,1-2H3
InChIKeyYWBUKWPVYISSPQ-UHFFFAOYSA-N
MW1713.92 g/mol
LogP11.63
Rot. Bonds16

About 2-[4-[4-[[1-[[4-[[4-[4-(carboxymethyl)-2,6-diiodophenoxy]-2,6-diiodophenoxy]methyl]triazol-1-yl]methyl]triazol-4-yl]methoxy]-3,5-diiodophenoxy]-3,5-diiodophenyl]acetic acid;propane

2-[4-[4-[[1-[[4-[[4-[4-(carboxymethyl)-2,6-diiodophenoxy]-2,6-diiodophenoxy]methyl]triazol-1-yl]methyl]triazol-4-yl]methoxy]-3,5-diiodophenoxy]-3,5-diiodophenyl]acetic acid;propane (PubChem CID 162031501) has the molecular formula C38H30I8N6O8 and a molecular weight of 1713.92 g/mol. Its IUPAC name is 2-[4-[4-[[1-[[4-[[4-[4-(carboxymethyl)-2,6-diiodophenoxy]-2,6-diiodophenoxy]methyl]triazol-1-yl]methyl]triazol-4-yl]methoxy]-3,5-diiodophenoxy]-3,5-diiodophenyl]acetic acid;propane.

Molecular Properties

Compound Name2-[4-[4-[[1-[[4-[[4-[4-(carboxymethyl)-2,6-diiodophenoxy]-2,6-diiodophenoxy]methyl]triazol-1-yl]methyl]triazol-4-yl]methoxy]-3,5-diiodophenoxy]-3,5-diiodophenyl]acetic acid;propane
PubChem CID162031501
Molecular FormulaC38H30I8N6O8
Molecular Weight1713.92 g/mol
Exact Mass1713.45
IUPAC Name2-[4-[4-[[1-[[4-[[4-[4-(carboxymethyl)-2,6-diiodophenoxy]-2,6-diiodophenoxy]methyl]triazol-1-yl]methyl]triazol-4-yl]methoxy]-3,5-diiodophenoxy]-3,5-diiodophenyl]acetic acid;propane
SMILESCCC.O=C(O)Cc1cc(I)c(Oc2cc(I)c(OCc3cn(Cn4cc(COc5c(I)cc(Oc6c(I)cc(CC(=O)O)cc6I)cc5I)nn4)nn3)c(I)c2)c(I)c1
InChIInChI=1S/C35H22I8N6O8.C3H8/c36-22-1-16(5-30(50)51)2-23(37)34(22)56-20-7-26(40)32(27(41)8-20)54-13-18-11-48(46-44-18)15-49-12-19(45-47-49)14-55-33-28(42)9-21(10-29(33)43)57-35-24(38)3-17(4-25(35)39)6-31(52)53;1-3-2/h1-4,7-12H,5-6,13-15H2,(H,50,51)(H,52,53);3H2,1-2H3
InChIKeyYWBUKWPVYISSPQ-UHFFFAOYSA-N
XLogP11.63
TPSA172.94 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001713.92
LogP ≤ 511.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[4-[4-[[1-[[4-[[4-[4-(carboxymethyl)-2,6-diiodophenoxy]-2,6-diiodophenoxy]methyl]triazol-1-yl]methyl]triazol-4-yl]methoxy]-3,5-diiodophenoxy]-3,5-diiodophenyl]acetic acid;propane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[1-[[4-[[4-[4-(carboxymethyl)-2,6-diiodophenoxy]-2,6-diiodophenoxy]methyl]triazol-1-yl]methyl]triazol-4-yl]methoxy]-3,5-diiodophenoxy]-3,5-diiodophenyl]acetic acid;propane?
The IUPAC name of 2-[4-[4-[[1-[[4-[[4-[4-(carboxymethyl)-2,6-diiodophenoxy]-2,6-diiodophenoxy]methyl]triazol-1-yl]methyl]triazol-4-yl]methoxy]-3,5-diiodophenoxy]-3,5-diiodophenyl]acetic acid;propane (CID 162031501) is 2-[4-[4-[[1-[[4-[[4-[4-(carboxymethyl)-2,6-diiodophenoxy]-2,6-diiodophenoxy]methyl]triazol-1-yl]methyl]triazol-4-yl]methoxy]-3,5-diiodophenoxy]-3,5-diiodophenyl]acetic acid;propane.
What is the SMILES notation for 2-[4-[4-[[1-[[4-[[4-[4-(carboxymethyl)-2,6-diiodophenoxy]-2,6-diiodophenoxy]methyl]triazol-1-yl]methyl]triazol-4-yl]methoxy]-3,5-diiodophenoxy]-3,5-diiodophenyl]acetic acid;propane?
The canonical SMILES for 2-[4-[4-[[1-[[4-[[4-[4-(carboxymethyl)-2,6-diiodophenoxy]-2,6-diiodophenoxy]methyl]triazol-1-yl]methyl]triazol-4-yl]methoxy]-3,5-diiodophenoxy]-3,5-diiodophenyl]acetic acid;propane is CCC.O=C(O)Cc1cc(I)c(Oc2cc(I)c(OCc3cn(Cn4cc(COc5c(I)cc(Oc6c(I)cc(CC(=O)O)cc6I)cc5I)nn4)nn3)c(I)c2)c(I)c1.
What is the InChIKey of 2-[4-[4-[[1-[[4-[[4-[4-(carboxymethyl)-2,6-diiodophenoxy]-2,6-diiodophenoxy]methyl]triazol-1-yl]methyl]triazol-4-yl]methoxy]-3,5-diiodophenoxy]-3,5-diiodophenyl]acetic acid;propane?
The InChIKey is YWBUKWPVYISSPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H22I8N6O8.C3H8/c36-22-1-16(5-30(50)51)2-23(37)34(22)56-20-7-26(40)32(27(41)8-20)54-13-18-11-48(46-44-18)15-49-12-19(45-47-49)14-55-33-28(42)9-21(10-29(33)43)57-35-24(38)3-17(4-25(35)39)6-31(52)53;1-3-2/h1-4,7-12H,5-6,13-15H2,(H,50,51)(H,52,53);3H2,1-2H3.
What are the key properties of 2-[4-[4-[[1-[[4-[[4-[4-(carboxymethyl)-2,6-diiodophenoxy]-2,6-diiodophenoxy]methyl]triazol-1-yl]methyl]triazol-4-yl]methoxy]-3,5-diiodophenoxy]-3,5-diiodophenyl]acetic acid;propane?
2-[4-[4-[[1-[[4-[[4-[4-(carboxymethyl)-2,6-diiodophenoxy]-2,6-diiodophenoxy]methyl]triazol-1-yl]methyl]triazol-4-yl]methoxy]-3,5-diiodophenoxy]-3,5-diiodophenyl]acetic acid;propane has a molecular weight of 1713.92 g/mol, XLogP of 11.63, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[1-[[4-[[4-[4-(carboxymethyl)-2,6-diiodophenoxy]-2,6-diiodophenoxy]methyl]triazol-1-yl]methyl]triazol-4-yl]methoxy]-3,5-diiodophenoxy]-3,5-diiodophenyl]acetic acid;propane is sourced from PubChem (CID 162031501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).