3,4-bis(1-hydroxyethyl)hexane-2,5-diol;tetrakis(2-(3,4-didodecoxybenzene-6-id-1-yl)-5-(3,4-didodecoxyphenyl)pyridine);bis(iridium)

C270H454Ir2N4O20-4 — CID 140608802

IUPAC3,4-bis(1-hydroxyethyl)hexane-2,5-diol;tetrakis(2-(3,4-didodecoxybenzene-6-id-1-yl)-5-(3,4-didodecoxyphenyl)pyridine);bis(iridium)
SMILESCC(O)C(C(C)O)C(C(C)O)C(C)O.CCCCCCCCCCCCOc1c[c-]c(-c2ccc(-c3ccc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c3)cn2)cc1OCCCCCCCCCCCC.CCCCCCCCCCCCOc1c[c-]c(-c2ccc(-c3ccc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c3)cn2)cc1OCCCCCCCCCCCC.CCCCCCCCCCCCOc1c[c-]c(-c2ccc(-c3ccc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c3)cn2)cc1OCCCCCCCCCCCC.CCCCCCCCCCCCOc1c[c-]c(-c2ccc(-c3ccc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c3)cn2)cc1OCCCCCCCCCCCC.[Ir].[Ir]
InChIInChI=1S/4C65H108NO4.C10H22O4.2Ir/c4*1-5-9-13-17-21-25-29-33-37-41-51-67-62-49-46-58(55-64(62)69-53-43-39-35-31-27-23-19-15-11-7-3)60-45-48-61(66-57-60)59-47-50-63(68-52-42-38-34-30-26-22-18-14-10-6-2)65(56-59)70-54-44-40-36-32-28-24-20-16-12-8-4;1-5(11)9(6(2)12)10(7(3)13)8(4)14;;/h4*45-46,48-50,55-57H,5-44,51-54H2,1-4H3;5-14H,1-4H3;;/q4*-1;;;
InChIKeyIBLYWEKGNJNMCK-UHFFFAOYSA-N
MW4461.04 g/mol
LogP85.40
Rot. Bonds205

About 3,4-bis(1-hydroxyethyl)hexane-2,5-diol;tetrakis(2-(3,4-didodecoxybenzene-6-id-1-yl)-5-(3,4-didodecoxyphenyl)pyridine);bis(iridium)

3,4-bis(1-hydroxyethyl)hexane-2,5-diol;tetrakis(2-(3,4-didodecoxybenzene-6-id-1-yl)-5-(3,4-didodecoxyphenyl)pyridine);bis(iridium) (PubChem CID 140608802) has the molecular formula C270H454Ir2N4O20-4 and a molecular weight of 4461.04 g/mol. Its IUPAC name is 3,4-bis(1-hydroxyethyl)hexane-2,5-diol;tetrakis(2-(3,4-didodecoxybenzene-6-id-1-yl)-5-(3,4-didodecoxyphenyl)pyridine);bis(iridium).

Molecular Properties

Compound Name3,4-bis(1-hydroxyethyl)hexane-2,5-diol;tetrakis(2-(3,4-didodecoxybenzene-6-id-1-yl)-5-(3,4-didodecoxyphenyl)pyridine);bis(iridium)
PubChem CID140608802
Molecular FormulaC270H454Ir2N4O20-4
Molecular Weight4461.04 g/mol
Exact Mass4459.39
IUPAC Name3,4-bis(1-hydroxyethyl)hexane-2,5-diol;tetrakis(2-(3,4-didodecoxybenzene-6-id-1-yl)-5-(3,4-didodecoxyphenyl)pyridine);bis(iridium)
SMILESCC(O)C(C(C)O)C(C(C)O)C(C)O.CCCCCCCCCCCCOc1c[c-]c(-c2ccc(-c3ccc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c3)cn2)cc1OCCCCCCCCCCCC.CCCCCCCCCCCCOc1c[c-]c(-c2ccc(-c3ccc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c3)cn2)cc1OCCCCCCCCCCCC.CCCCCCCCCCCCOc1c[c-]c(-c2ccc(-c3ccc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c3)cn2)cc1OCCCCCCCCCCCC.CCCCCCCCCCCCOc1c[c-]c(-c2ccc(-c3ccc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c3)cn2)cc1OCCCCCCCCCCCC.[Ir].[Ir]
InChIInChI=1S/4C65H108NO4.C10H22O4.2Ir/c4*1-5-9-13-17-21-25-29-33-37-41-51-67-62-49-46-58(55-64(62)69-53-43-39-35-31-27-23-19-15-11-7-3)60-45-48-61(66-57-60)59-47-50-63(68-52-42-38-34-30-26-22-18-14-10-6-2)65(56-59)70-54-44-40-36-32-28-24-20-16-12-8-4;1-5(11)9(6(2)12)10(7(3)13)8(4)14;;/h4*45-46,48-50,55-57H,5-44,51-54H2,1-4H3;5-14H,1-4H3;;/q4*-1;;;
InChIKeyIBLYWEKGNJNMCK-UHFFFAOYSA-N
XLogP85.40
TPSA280.16 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds205
Heavy Atoms296
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004461.04
LogP ≤ 585.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze 3,4-bis(1-hydroxyethyl)hexane-2,5-diol;tetrakis(2-(3,4-didodecoxybenzene-6-id-1-yl)-5-(3,4-didodecoxyphenyl)pyridine);bis(iridium) with MolForge

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1-[2,3-Bis[2-[2,3-bis[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenoxy]ethoxy]propoxy]ethoxy]propoxy]-3-[3-(3,5-dimethyl-2,6,7-trioxa-1-silabicyclo[2.2.1]heptan-1-yl)propoxy]propan-2-ol
CID 23516603
Bis(2-(3,4-didodecoxybenzene-6-id-1-yl)-5-(2,3,4-tridodecoxyphenyl)pyridine);iridium;pentane-2,4-diol
CID 140608801
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CID 140608803
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CID 140608804
3,4-Bis(1-hydroxyethyl)hexane-2,5-diol;tetrakis(2-(3,4-didodecoxybenzene-6-id-1-yl)-5-(2,3,4-tridodecoxyphenyl)pyridine);bis(iridium)
CID 140608805
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bis(4-[(E)-2-[4-[4-(9-ethenoxynonoxy)phenyl]phenyl]ethenyl]-2-phenylpyridine);iridium;pentane-2,4-diol
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Iridium;pentane-2,4-diol;bis(2-pyrrol-1-id-2-yl-4-[2,3,5,6-tetramethyl-4-(4-non-8-enoxyphenyl)phenyl]pyridine)
CID 153309737

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(1-hydroxyethyl)hexane-2,5-diol;tetrakis(2-(3,4-didodecoxybenzene-6-id-1-yl)-5-(3,4-didodecoxyphenyl)pyridine);bis(iridium)?
The IUPAC name of 3,4-bis(1-hydroxyethyl)hexane-2,5-diol;tetrakis(2-(3,4-didodecoxybenzene-6-id-1-yl)-5-(3,4-didodecoxyphenyl)pyridine);bis(iridium) (CID 140608802) is 3,4-bis(1-hydroxyethyl)hexane-2,5-diol;tetrakis(2-(3,4-didodecoxybenzene-6-id-1-yl)-5-(3,4-didodecoxyphenyl)pyridine);bis(iridium).
What is the SMILES notation for 3,4-bis(1-hydroxyethyl)hexane-2,5-diol;tetrakis(2-(3,4-didodecoxybenzene-6-id-1-yl)-5-(3,4-didodecoxyphenyl)pyridine);bis(iridium)?
The canonical SMILES for 3,4-bis(1-hydroxyethyl)hexane-2,5-diol;tetrakis(2-(3,4-didodecoxybenzene-6-id-1-yl)-5-(3,4-didodecoxyphenyl)pyridine);bis(iridium) is CC(O)C(C(C)O)C(C(C)O)C(C)O.CCCCCCCCCCCCOc1c[c-]c(-c2ccc(-c3ccc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c3)cn2)cc1OCCCCCCCCCCCC.CCCCCCCCCCCCOc1c[c-]c(-c2ccc(-c3ccc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c3)cn2)cc1OCCCCCCCCCCCC.CCCCCCCCCCCCOc1c[c-]c(-c2ccc(-c3ccc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c3)cn2)cc1OCCCCCCCCCCCC.CCCCCCCCCCCCOc1c[c-]c(-c2ccc(-c3ccc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c3)cn2)cc1OCCCCCCCCCCCC.[Ir].[Ir].
What is the InChIKey of 3,4-bis(1-hydroxyethyl)hexane-2,5-diol;tetrakis(2-(3,4-didodecoxybenzene-6-id-1-yl)-5-(3,4-didodecoxyphenyl)pyridine);bis(iridium)?
The InChIKey is IBLYWEKGNJNMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/4C65H108NO4.C10H22O4.2Ir/c4*1-5-9-13-17-21-25-29-33-37-41-51-67-62-49-46-58(55-64(62)69-53-43-39-35-31-27-23-19-15-11-7-3)60-45-48-61(66-57-60)59-47-50-63(68-52-42-38-34-30-26-22-18-14-10-6-2)65(56-59)70-54-44-40-36-32-28-24-20-16-12-8-4;1-5(11)9(6(2)12)10(7(3)13)8(4)14;;/h4*45-46,48-50,55-57H,5-44,51-54H2,1-4H3;5-14H,1-4H3;;/q4*-1;;;.
What are the key properties of 3,4-bis(1-hydroxyethyl)hexane-2,5-diol;tetrakis(2-(3,4-didodecoxybenzene-6-id-1-yl)-5-(3,4-didodecoxyphenyl)pyridine);bis(iridium)?
3,4-bis(1-hydroxyethyl)hexane-2,5-diol;tetrakis(2-(3,4-didodecoxybenzene-6-id-1-yl)-5-(3,4-didodecoxyphenyl)pyridine);bis(iridium) has a molecular weight of 4461.04 g/mol, XLogP of 85.40, 205 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(1-hydroxyethyl)hexane-2,5-diol;tetrakis(2-(3,4-didodecoxybenzene-6-id-1-yl)-5-(3,4-didodecoxyphenyl)pyridine);bis(iridium) is sourced from PubChem (CID 140608802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).