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

C159H276IrN2O12-2 — CID 140608804

IUPACbis(2-(3,4-didodecoxybenzene-6-id-1-yl)-5-(3,4,5-tridodecoxyphenyl)pyridine);iridium;pentane-2,4-diol
SMILESCC(O)CC(C)O.CCCCCCCCCCCCOc1c[c-]c(-c2ccc(-c3cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c3)cn2)cc1OCCCCCCCCCCCC.CCCCCCCCCCCCOc1c[c-]c(-c2ccc(-c3cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c3)cn2)cc1OCCCCCCCCCCCC.[Ir]
InChIInChI=1S/2C77H132NO5.C5H12O2.Ir/c2*1-6-11-16-21-26-31-36-41-46-51-60-79-73-59-57-69(65-74(73)80-61-52-47-42-37-32-27-22-17-12-7-2)72-58-56-70(68-78-72)71-66-75(81-62-53-48-43-38-33-28-23-18-13-8-3)77(83-64-55-50-45-40-35-30-25-20-15-10-5)76(67-71)82-63-54-49-44-39-34-29-24-19-14-9-4;1-4(6)3-5(2)7;/h2*56,58-59,65-68H,6-55,60-64H2,1-5H3;4-7H,3H2,1-2H3;/q2*-1;;
InChIKeyRKNNQEJKDLIQHR-UHFFFAOYSA-N
MW2600.18 g/mol
LogP51.56
Rot. Bonds126

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

bis(2-(3,4-didodecoxybenzene-6-id-1-yl)-5-(3,4,5-tridodecoxyphenyl)pyridine);iridium;pentane-2,4-diol (PubChem CID 140608804) 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-(3,4,5-tridodecoxyphenyl)pyridine);iridium;pentane-2,4-diol.

Molecular Properties

Compound Namebis(2-(3,4-didodecoxybenzene-6-id-1-yl)-5-(3,4,5-tridodecoxyphenyl)pyridine);iridium;pentane-2,4-diol
PubChem CID140608804
Molecular FormulaC159H276IrN2O12-2
Molecular Weight2600.18 g/mol
Exact Mass2599.07
IUPAC Namebis(2-(3,4-didodecoxybenzene-6-id-1-yl)-5-(3,4,5-tridodecoxyphenyl)pyridine);iridium;pentane-2,4-diol
SMILESCC(O)CC(C)O.CCCCCCCCCCCCOc1c[c-]c(-c2ccc(-c3cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c3)cn2)cc1OCCCCCCCCCCCC.CCCCCCCCCCCCOc1c[c-]c(-c2ccc(-c3cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c3)cn2)cc1OCCCCCCCCCCCC.[Ir]
InChIInChI=1S/2C77H132NO5.C5H12O2.Ir/c2*1-6-11-16-21-26-31-36-41-46-51-60-79-73-59-57-69(65-74(73)80-61-52-47-42-37-32-27-22-17-12-7-2)72-58-56-70(68-78-72)71-66-75(81-62-53-48-43-38-33-28-23-18-13-8-3)77(83-64-55-50-45-40-35-30-25-20-15-10-5)76(67-71)82-63-54-49-44-39-34-29-24-19-14-9-4;1-4(6)3-5(2)7;/h2*56,58-59,65-68H,6-55,60-64H2,1-5H3;4-7H,3H2,1-2H3;/q2*-1;;
InChIKeyRKNNQEJKDLIQHR-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

2-(2-Methylindolizin-6-yl)-5-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,3-oxazole
CID 9885499
4-Methyl-3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-5-(3,4,5-trimethoxyphenyl)pyridine
CID 156020494
[3-[6-(3,4,5-Trimethoxyphenyl)-2-pyridinyl]indol-1-yl]methanol
CID 162644698
6-(3,4,5-Trimethoxyphenyl)-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline
CID 21593254
3,8-Bis[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-3,8-diazabicyclo[3.2.1]octane
CID 16726053
4-[9-Methoxy-8-propan-2-yloxy-1-(3,4,5-trimethoxyphenyl)-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl]benzene-1,2-diol
CID 44817591
1-(3,4,5-Trimethoxyphenyl)-9-[6-[1-(3,4,5-trimethoxyphenyl)pyrido[3,4-b]indol-9-yl]hexyl]pyrido[3,4-b]indole
CID 71539633
1-(3,4,5-Trimethoxyphenyl)-9-[7-[1-(3,4,5-trimethoxyphenyl)pyrido[3,4-b]indol-9-yl]heptyl]pyrido[3,4-b]indole
CID 71539687
1-Methyl-9-(3-phenylpropyl)-7-[4-[1-(3,4,5-trimethoxyphenyl)pyrido[3,4-b]indol-9-yl]butoxy]pyrido[3,4-b]indole;hydrochloride
CID 145956759
4-[9-Methoxy-8-propan-2-yloxy-1-(3,4,5-trimethoxyphenyl)-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl]phenol
CID 44817656
8,9-Dimethoxy-2-(4-methoxy-3-propan-2-yloxyphenyl)-1-(3,4,5-trimethoxyphenyl)-5,6-dihydropyrrolo[2,1-a]isoquinoline
CID 44817658
9-Methoxy-2-(4-methoxy-3-propan-2-yloxyphenyl)-8-propan-2-yloxy-1-(3,4,5-trimethoxyphenyl)-5,6-dihydropyrrolo[2,1-a]isoquinoline
CID 44817659

Frequently Asked Questions

What is the IUPAC name of bis(2-(3,4-didodecoxybenzene-6-id-1-yl)-5-(3,4,5-tridodecoxyphenyl)pyridine);iridium;pentane-2,4-diol?
The IUPAC name of bis(2-(3,4-didodecoxybenzene-6-id-1-yl)-5-(3,4,5-tridodecoxyphenyl)pyridine);iridium;pentane-2,4-diol (CID 140608804) is bis(2-(3,4-didodecoxybenzene-6-id-1-yl)-5-(3,4,5-tridodecoxyphenyl)pyridine);iridium;pentane-2,4-diol.
What is the SMILES notation for bis(2-(3,4-didodecoxybenzene-6-id-1-yl)-5-(3,4,5-tridodecoxyphenyl)pyridine);iridium;pentane-2,4-diol?
The canonical SMILES for bis(2-(3,4-didodecoxybenzene-6-id-1-yl)-5-(3,4,5-tridodecoxyphenyl)pyridine);iridium;pentane-2,4-diol is CC(O)CC(C)O.CCCCCCCCCCCCOc1c[c-]c(-c2ccc(-c3cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c3)cn2)cc1OCCCCCCCCCCCC.CCCCCCCCCCCCOc1c[c-]c(-c2ccc(-c3cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c3)cn2)cc1OCCCCCCCCCCCC.[Ir].
What is the InChIKey of bis(2-(3,4-didodecoxybenzene-6-id-1-yl)-5-(3,4,5-tridodecoxyphenyl)pyridine);iridium;pentane-2,4-diol?
The InChIKey is RKNNQEJKDLIQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C77H132NO5.C5H12O2.Ir/c2*1-6-11-16-21-26-31-36-41-46-51-60-79-73-59-57-69(65-74(73)80-61-52-47-42-37-32-27-22-17-12-7-2)72-58-56-70(68-78-72)71-66-75(81-62-53-48-43-38-33-28-23-18-13-8-3)77(83-64-55-50-45-40-35-30-25-20-15-10-5)76(67-71)82-63-54-49-44-39-34-29-24-19-14-9-4;1-4(6)3-5(2)7;/h2*56,58-59,65-68H,6-55,60-64H2,1-5H3;4-7H,3H2,1-2H3;/q2*-1;;.
What are the key properties of bis(2-(3,4-didodecoxybenzene-6-id-1-yl)-5-(3,4,5-tridodecoxyphenyl)pyridine);iridium;pentane-2,4-diol?
bis(2-(3,4-didodecoxybenzene-6-id-1-yl)-5-(3,4,5-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-(3,4,5-tridodecoxyphenyl)pyridine);iridium;pentane-2,4-diol is sourced from PubChem (CID 140608804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).