bis(4-iodophenyl) 2-[10-[2,5-bis[(4-iodophenoxy)carbonyl]phenoxy]decoxy]benzene-1,4-dicarboxylate

C50H42I4O10 — CID 100918018

IUPACbis(4-iodophenyl) 2-[10-[2,5-bis[(4-iodophenoxy)carbonyl]phenoxy]decoxy]benzene-1,4-dicarboxylate
SMILESO=C(Oc1ccc(I)cc1)c1ccc(C(=O)Oc2ccc(I)cc2)c(OCCCCCCCCCCOc2cc(C(=O)Oc3ccc(I)cc3)ccc2C(=O)Oc2ccc(I)cc2)c1
InChIInChI=1S/C50H42I4O10/c51-35-11-19-39(20-12-35)61-47(55)33-9-27-43(49(57)63-41-23-15-37(53)16-24-41)45(31-33)59-29-7-5-3-1-2-4-6-8-30-60-46-32-34(48(56)62-40-21-13-36(52)14-22-40)10-28-44(46)50(58)64-42-25-17-38(54)18-26-42/h9-28,31-32H,1-8,29-30H2
InChIKeyNZWZRNWSBZIZEF-UHFFFAOYSA-N
MW1310.49 g/mol
LogP13.56
Rot. Bonds21

About bis(4-iodophenyl) 2-[10-[2,5-bis[(4-iodophenoxy)carbonyl]phenoxy]decoxy]benzene-1,4-dicarboxylate

bis(4-iodophenyl) 2-[10-[2,5-bis[(4-iodophenoxy)carbonyl]phenoxy]decoxy]benzene-1,4-dicarboxylate (PubChem CID 100918018) has the molecular formula C50H42I4O10 and a molecular weight of 1310.49 g/mol. Its IUPAC name is bis(4-iodophenyl) 2-[10-[2,5-bis[(4-iodophenoxy)carbonyl]phenoxy]decoxy]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namebis(4-iodophenyl) 2-[10-[2,5-bis[(4-iodophenoxy)carbonyl]phenoxy]decoxy]benzene-1,4-dicarboxylate
PubChem CID100918018
Molecular FormulaC50H42I4O10
Molecular Weight1310.49 g/mol
Exact Mass1309.90
IUPAC Namebis(4-iodophenyl) 2-[10-[2,5-bis[(4-iodophenoxy)carbonyl]phenoxy]decoxy]benzene-1,4-dicarboxylate
SMILESO=C(Oc1ccc(I)cc1)c1ccc(C(=O)Oc2ccc(I)cc2)c(OCCCCCCCCCCOc2cc(C(=O)Oc3ccc(I)cc3)ccc2C(=O)Oc2ccc(I)cc2)c1
InChIInChI=1S/C50H42I4O10/c51-35-11-19-39(20-12-35)61-47(55)33-9-27-43(49(57)63-41-23-15-37(53)16-24-41)45(31-33)59-29-7-5-3-1-2-4-6-8-30-60-46-32-34(48(56)62-40-21-13-36(52)14-22-40)10-28-44(46)50(58)64-42-25-17-38(54)18-26-42/h9-28,31-32H,1-8,29-30H2
InChIKeyNZWZRNWSBZIZEF-UHFFFAOYSA-N
XLogP13.56
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001310.49
LogP ≤ 513.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

bis(4-methoxyphenyl) 2-[12-[4-[4-(4-ethoxyphenoxy)carbonylbenzoyl]oxyphenoxy]dodecoxy]benzene-1,4-dicarboxylate
CID 101087849
bis(4-iodophenyl) 4-methoxybenzene-1,3-dicarboxylate
CID 71516815
bis[4-(3,4-didecoxybenzoyl)oxyphenyl] benzene-1,4-dicarboxylate
CID 102070228
[4-[2-(9-bromononoxy)benzoyl]oxyphenyl] 2-(9-bromononoxy)benzoate
CID 18443744
(4-iodophenyl) 3-butoxybenzoate
CID 17086611
bis(4-ethoxyphenyl) 2-[12-[4-[(4-phenylphenyl)diazenyl]phenoxy]dodecoxy]benzene-1,4-dicarboxylate
CID 101041157
bis(4-butoxyphenyl) 2-methylbenzene-1,4-dicarboxylate
CID 132521285
[4-[4-[2-fluoro-4-[4-[9-[4-[3-fluoro-4-[4-[4-(3-fluoro-4-tetradecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenoxy]carbonylphenoxy]nonoxy]benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 3-fluoro-4-tetradecoxybenzoate
CID 102090337
bis(4-tetradecoxyphenyl) 2-ethenylbenzene-1,4-dicarboxylate
CID 102308010
(4-heptoxyphenyl) 3-fluoro-4-octoxybenzoate
CID 23220712
[4-(4-hexoxyphenoxy)carbonylphenyl] 4-bromo-3-pentoxybenzoate
CID 101107344
[4-[4-[4-(6-hydroxyhexoxy)benzoyl]oxyphenoxy]carbonylphenyl] 4-(6-hydroxyhexoxy)benzoate
CID 164936549

Frequently Asked Questions

What is the IUPAC name of bis(4-iodophenyl) 2-[10-[2,5-bis[(4-iodophenoxy)carbonyl]phenoxy]decoxy]benzene-1,4-dicarboxylate?
The IUPAC name of bis(4-iodophenyl) 2-[10-[2,5-bis[(4-iodophenoxy)carbonyl]phenoxy]decoxy]benzene-1,4-dicarboxylate (CID 100918018) is bis(4-iodophenyl) 2-[10-[2,5-bis[(4-iodophenoxy)carbonyl]phenoxy]decoxy]benzene-1,4-dicarboxylate.
What is the SMILES notation for bis(4-iodophenyl) 2-[10-[2,5-bis[(4-iodophenoxy)carbonyl]phenoxy]decoxy]benzene-1,4-dicarboxylate?
The canonical SMILES for bis(4-iodophenyl) 2-[10-[2,5-bis[(4-iodophenoxy)carbonyl]phenoxy]decoxy]benzene-1,4-dicarboxylate is O=C(Oc1ccc(I)cc1)c1ccc(C(=O)Oc2ccc(I)cc2)c(OCCCCCCCCCCOc2cc(C(=O)Oc3ccc(I)cc3)ccc2C(=O)Oc2ccc(I)cc2)c1.
What is the InChIKey of bis(4-iodophenyl) 2-[10-[2,5-bis[(4-iodophenoxy)carbonyl]phenoxy]decoxy]benzene-1,4-dicarboxylate?
The InChIKey is NZWZRNWSBZIZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H42I4O10/c51-35-11-19-39(20-12-35)61-47(55)33-9-27-43(49(57)63-41-23-15-37(53)16-24-41)45(31-33)59-29-7-5-3-1-2-4-6-8-30-60-46-32-34(48(56)62-40-21-13-36(52)14-22-40)10-28-44(46)50(58)64-42-25-17-38(54)18-26-42/h9-28,31-32H,1-8,29-30H2.
What are the key properties of bis(4-iodophenyl) 2-[10-[2,5-bis[(4-iodophenoxy)carbonyl]phenoxy]decoxy]benzene-1,4-dicarboxylate?
bis(4-iodophenyl) 2-[10-[2,5-bis[(4-iodophenoxy)carbonyl]phenoxy]decoxy]benzene-1,4-dicarboxylate has a molecular weight of 1310.49 g/mol, XLogP of 13.56, 21 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-iodophenyl) 2-[10-[2,5-bis[(4-iodophenoxy)carbonyl]phenoxy]decoxy]benzene-1,4-dicarboxylate is sourced from PubChem (CID 100918018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).