bis(2-(3,4-didodecoxybenzene-6-id-1-yl)-5-(2,3,4-tridodecoxyphenyl)pyridine);iridium;pentane-2,4-diol

C159H276IrN2O12-2 — CID 140608801

IUPACbis(2-(3,4-didodecoxybenzene-6-id-1-yl)-5-(2,3,4-tridodecoxyphenyl)pyridine);iridium;pentane-2,4-diol
SMILESCC(O)CC(C)O.CCCCCCCCCCCCOc1c[c-]c(-c2ccc(-c3ccc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c3OCCCCCCCCCCCC)cn2)cc1OCCCCCCCCCCCC.CCCCCCCCCCCCOc1c[c-]c(-c2ccc(-c3ccc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c3OCCCCCCCCCCCC)cn2)cc1OCCCCCCCCCCCC.[Ir]
InChIInChI=1S/2C77H132NO5.C5H12O2.Ir/c2*1-6-11-16-21-26-31-36-41-46-51-62-79-73-60-57-69(67-75(73)81-64-53-48-43-38-33-28-23-18-13-8-3)72-59-56-70(68-78-72)71-58-61-74(80-63-52-47-42-37-32-27-22-17-12-7-2)77(83-66-55-50-45-40-35-30-25-20-15-10-5)76(71)82-65-54-49-44-39-34-29-24-19-14-9-4;1-4(6)3-5(2)7;/h2*56,58-61,67-68H,6-55,62-66H2,1-5H3;4-7H,3H2,1-2H3;/q2*-1;;
InChIKeyZOYATNVBMYGMFU-UHFFFAOYSA-N
MW2600.18 g/mol
LogP51.56
Rot. Bonds126

About bis(2-(3,4-didodecoxybenzene-6-id-1-yl)-5-(2,3,4-tridodecoxyphenyl)pyridine);iridium;pentane-2,4-diol

bis(2-(3,4-didodecoxybenzene-6-id-1-yl)-5-(2,3,4-tridodecoxyphenyl)pyridine);iridium;pentane-2,4-diol (PubChem CID 140608801) has the molecular formula C159H276IrN2O12-2 and a molecular weight of 2600.18 g/mol. Its IUPAC name is bis(2-(3,4-didodecoxybenzene-6-id-1-yl)-5-(2,3,4-tridodecoxyphenyl)pyridine);iridium;pentane-2,4-diol.

Molecular Properties

Compound Namebis(2-(3,4-didodecoxybenzene-6-id-1-yl)-5-(2,3,4-tridodecoxyphenyl)pyridine);iridium;pentane-2,4-diol
PubChem CID140608801
Molecular FormulaC159H276IrN2O12-2
Molecular Weight2600.18 g/mol
Exact Mass2599.07
IUPAC Namebis(2-(3,4-didodecoxybenzene-6-id-1-yl)-5-(2,3,4-tridodecoxyphenyl)pyridine);iridium;pentane-2,4-diol
SMILESCC(O)CC(C)O.CCCCCCCCCCCCOc1c[c-]c(-c2ccc(-c3ccc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c3OCCCCCCCCCCCC)cn2)cc1OCCCCCCCCCCCC.CCCCCCCCCCCCOc1c[c-]c(-c2ccc(-c3ccc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c3OCCCCCCCCCCCC)cn2)cc1OCCCCCCCCCCCC.[Ir]
InChIInChI=1S/2C77H132NO5.C5H12O2.Ir/c2*1-6-11-16-21-26-31-36-41-46-51-62-79-73-60-57-69(67-75(73)81-64-53-48-43-38-33-28-23-18-13-8-3)72-59-56-70(68-78-72)71-58-61-74(80-63-52-47-42-37-32-27-22-17-12-7-2)77(83-66-55-50-45-40-35-30-25-20-15-10-5)76(71)82-65-54-49-44-39-34-29-24-19-14-9-4;1-4(6)3-5(2)7;/h2*56,58-61,67-68H,6-55,62-66H2,1-5H3;4-7H,3H2,1-2H3;/q2*-1;;
InChIKeyZOYATNVBMYGMFU-UHFFFAOYSA-N
XLogP51.56
TPSA158.54 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds126
Heavy Atoms174
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002600.18
LogP ≤ 551.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of bis(2-(3,4-didodecoxybenzene-6-id-1-yl)-5-(2,3,4-tridodecoxyphenyl)pyridine);iridium;pentane-2,4-diol?
The IUPAC name of bis(2-(3,4-didodecoxybenzene-6-id-1-yl)-5-(2,3,4-tridodecoxyphenyl)pyridine);iridium;pentane-2,4-diol (CID 140608801) is bis(2-(3,4-didodecoxybenzene-6-id-1-yl)-5-(2,3,4-tridodecoxyphenyl)pyridine);iridium;pentane-2,4-diol.
What is the SMILES notation for bis(2-(3,4-didodecoxybenzene-6-id-1-yl)-5-(2,3,4-tridodecoxyphenyl)pyridine);iridium;pentane-2,4-diol?
The canonical SMILES for bis(2-(3,4-didodecoxybenzene-6-id-1-yl)-5-(2,3,4-tridodecoxyphenyl)pyridine);iridium;pentane-2,4-diol is CC(O)CC(C)O.CCCCCCCCCCCCOc1c[c-]c(-c2ccc(-c3ccc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c3OCCCCCCCCCCCC)cn2)cc1OCCCCCCCCCCCC.CCCCCCCCCCCCOc1c[c-]c(-c2ccc(-c3ccc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c3OCCCCCCCCCCCC)cn2)cc1OCCCCCCCCCCCC.[Ir].
What is the InChIKey of bis(2-(3,4-didodecoxybenzene-6-id-1-yl)-5-(2,3,4-tridodecoxyphenyl)pyridine);iridium;pentane-2,4-diol?
The InChIKey is ZOYATNVBMYGMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C77H132NO5.C5H12O2.Ir/c2*1-6-11-16-21-26-31-36-41-46-51-62-79-73-60-57-69(67-75(73)81-64-53-48-43-38-33-28-23-18-13-8-3)72-59-56-70(68-78-72)71-58-61-74(80-63-52-47-42-37-32-27-22-17-12-7-2)77(83-66-55-50-45-40-35-30-25-20-15-10-5)76(71)82-65-54-49-44-39-34-29-24-19-14-9-4;1-4(6)3-5(2)7;/h2*56,58-61,67-68H,6-55,62-66H2,1-5H3;4-7H,3H2,1-2H3;/q2*-1;;.
What are the key properties of bis(2-(3,4-didodecoxybenzene-6-id-1-yl)-5-(2,3,4-tridodecoxyphenyl)pyridine);iridium;pentane-2,4-diol?
bis(2-(3,4-didodecoxybenzene-6-id-1-yl)-5-(2,3,4-tridodecoxyphenyl)pyridine);iridium;pentane-2,4-diol has a molecular weight of 2600.18 g/mol, XLogP of 51.56, 126 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(3,4-didodecoxybenzene-6-id-1-yl)-5-(2,3,4-tridodecoxyphenyl)pyridine);iridium;pentane-2,4-diol is sourced from PubChem (CID 140608801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).