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)

C318H550Ir2N4O24-4 — CID 140608805

IUPAC3,4-bis(1-hydroxyethyl)hexane-2,5-diol;tetrakis(2-(3,4-didodecoxybenzene-6-id-1-yl)-5-(2,3,4-tridodecoxyphenyl)pyridine);bis(iridium)
SMILESCC(O)C(C(C)O)C(C(C)O)C(C)O.CCCCCCCCCCCCOc1c[c-]c(-c2ccc(-c3ccc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c3OCCCCCCCCCCCC)cn2)cc1OCCCCCCCCCCCC.CCCCCCCCCCCCOc1c[c-]c(-c2ccc(-c3ccc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c3OCCCCCCCCCCCC)cn2)cc1OCCCCCCCCCCCC.CCCCCCCCCCCCOc1c[c-]c(-c2ccc(-c3ccc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c3OCCCCCCCCCCCC)cn2)cc1OCCCCCCCCCCCC.CCCCCCCCCCCCOc1c[c-]c(-c2ccc(-c3ccc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c3OCCCCCCCCCCCC)cn2)cc1OCCCCCCCCCCCC.[Ir].[Ir]
InChIInChI=1S/4C77H132NO5.C10H22O4.2Ir/c4*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;1-5(11)9(6(2)12)10(7(3)13)8(4)14;;/h4*56,58-61,67-68H,6-55,62-66H2,1-5H3;5-14H,1-4H3;;/q4*-1;;;
InChIKeyGVLMEONQSBIOHD-UHFFFAOYSA-N
MW5198.34 g/mol
LogP102.59
Rot. Bonds253

About 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)

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) (PubChem CID 140608805) has the molecular formula C318H550Ir2N4O24-4 and a molecular weight of 5198.34 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-(2,3,4-tridodecoxyphenyl)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-(2,3,4-tridodecoxyphenyl)pyridine);bis(iridium)
PubChem CID140608805
Molecular FormulaC318H550Ir2N4O24-4
Molecular Weight5198.34 g/mol
Exact Mass5196.12
IUPAC Name3,4-bis(1-hydroxyethyl)hexane-2,5-diol;tetrakis(2-(3,4-didodecoxybenzene-6-id-1-yl)-5-(2,3,4-tridodecoxyphenyl)pyridine);bis(iridium)
SMILESCC(O)C(C(C)O)C(C(C)O)C(C)O.CCCCCCCCCCCCOc1c[c-]c(-c2ccc(-c3ccc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c3OCCCCCCCCCCCC)cn2)cc1OCCCCCCCCCCCC.CCCCCCCCCCCCOc1c[c-]c(-c2ccc(-c3ccc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c3OCCCCCCCCCCCC)cn2)cc1OCCCCCCCCCCCC.CCCCCCCCCCCCOc1c[c-]c(-c2ccc(-c3ccc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c3OCCCCCCCCCCCC)cn2)cc1OCCCCCCCCCCCC.CCCCCCCCCCCCOc1c[c-]c(-c2ccc(-c3ccc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c3OCCCCCCCCCCCC)cn2)cc1OCCCCCCCCCCCC.[Ir].[Ir]
InChIInChI=1S/4C77H132NO5.C10H22O4.2Ir/c4*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;1-5(11)9(6(2)12)10(7(3)13)8(4)14;;/h4*56,58-61,67-68H,6-55,62-66H2,1-5H3;5-14H,1-4H3;;/q4*-1;;;
InChIKeyGVLMEONQSBIOHD-UHFFFAOYSA-N
XLogP102.59
TPSA317.08 Ų
H-Bond Donors4
H-Bond Acceptors28
Rotatable Bonds253
Heavy Atoms348
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005198.34
LogP ≤ 5102.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1028

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-(2,3,4-tridodecoxyphenyl)pyridine);bis(iridium) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5,10,15,20-Tetrakis(3,4,5-trimethoxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;ZINC
CID 139144653
Bis(4'-(4'''-benzo-15-crown-5)-methyloxy-2,2':6',2''-terpyridine)nickel(ii) bis(hexafluorophosphate) ethanol disolvate monohydrate
CID 139149263
Copper;acetonitrile;bis(2,6-dipyridin-2-yl-4-(3,4,5-trimethoxyphenyl)pyridine);diperchlorate
CID 168343117
Magnesium 5,10,15,20-tetrakis(3,4,5-trimethoxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide
CID 168345013
Bis(2,6-dipyridin-2-yl-4-(2,3,4-trimethoxyphenyl)pyridine);ruthenium(2+);dihexafluorophosphate
CID 168349847
Bis(2-(3,4-didodecoxybenzene-6-id-1-yl)-5-(2,3,4-tridodecoxyphenyl)pyridine);iridium;pentane-2,4-diol
CID 140608801
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
Bis(2-(3,4-didodecoxybenzene-6-id-1-yl)-5-(3,4-didodecoxyphenyl)pyridine);iridium;pentane-2,4-diol
CID 140608803
Bis(2-(3,4-didodecoxybenzene-6-id-1-yl)-5-(3,4,5-tridodecoxyphenyl)pyridine);iridium;pentane-2,4-diol
CID 140608804
5-[2-(3,4-dimethoxyphenyl)-3-pyridinyl]-1H-isoindole;5-[2-(3,5-dimethoxyphenyl)-3-pyridinyl]-1H-isoindole;4-[3-(1H-isoindol-5-yl)-2-pyridinyl]-2-methylphenol;3-[3-(1H-isoindol-5-yl)-2-pyridinyl]phenol;4-[3-(1H-isoindol-5-yl)-2-pyridinyl]phenol;5-[2-(4-methoxyphenyl)-3-pyridinyl]-1H-isoindole
CID 157210234
5-[2-(3,4-dimethoxyphenyl)-3-pyridinyl]-1H-isoindole;5-[2-(3,5-dimethoxyphenyl)-3-pyridinyl]-1H-isoindole;5-[2-(4-fluoro-3-methoxyphenyl)-3-pyridinyl]-1H-isoindole;4-[3-(1H-isoindol-5-yl)-2-pyridinyl]-2-methylphenol;3-[3-(1H-isoindol-5-yl)-2-pyridinyl]phenol;4-[3-(1H-isoindol-5-yl)-2-pyridinyl]phenol
CID 157985439
1-[3,5-Bis(2,2-dimethylpropoxy)-2-methylphenyl]-2-methylisoquinolin-2-ium;1-(3,5-diethoxy-2-methylphenyl)-2-methylisoquinolin-2-ium;1-(3,5-dimethoxy-2-methylphenyl)-2-methylisoquinolin-2-ium;2-methyl-1-(6-methyl-1,3-benzodioxol-5-yl)isoquinolin-2-ium;2-methyl-1-[2-methyl-3,5-bis(2-methylpropoxy)phenyl]isoquinolin-2-ium;2-methyl-1-(2-methyl-3,5-diphenoxyphenyl)isoquinolin-2-ium;2-methyl-1-[2-methyl-3,5-di(propan-2-yloxy)phenyl]isoquinolin-2-ium;2-methyl-1-(2-methyl-3,5-dipropoxyphenyl)isoquinolin-2-ium
CID 158379427

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-(2,3,4-tridodecoxyphenyl)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-(2,3,4-tridodecoxyphenyl)pyridine);bis(iridium) (CID 140608805) is 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).
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-(2,3,4-tridodecoxyphenyl)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-(2,3,4-tridodecoxyphenyl)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)c3OCCCCCCCCCCCC)cn2)cc1OCCCCCCCCCCCC.CCCCCCCCCCCCOc1c[c-]c(-c2ccc(-c3ccc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c3OCCCCCCCCCCCC)cn2)cc1OCCCCCCCCCCCC.CCCCCCCCCCCCOc1c[c-]c(-c2ccc(-c3ccc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c3OCCCCCCCCCCCC)cn2)cc1OCCCCCCCCCCCC.CCCCCCCCCCCCOc1c[c-]c(-c2ccc(-c3ccc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c3OCCCCCCCCCCCC)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-(2,3,4-tridodecoxyphenyl)pyridine);bis(iridium)?
The InChIKey is GVLMEONQSBIOHD-UHFFFAOYSA-N. The full InChI is InChI=1S/4C77H132NO5.C10H22O4.2Ir/c4*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;1-5(11)9(6(2)12)10(7(3)13)8(4)14;;/h4*56,58-61,67-68H,6-55,62-66H2,1-5H3;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-(2,3,4-tridodecoxyphenyl)pyridine);bis(iridium)?
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) has a molecular weight of 5198.34 g/mol, XLogP of 102.59, 253 rotatable bonds, 4 hydrogen bond donors, and 28 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-(2,3,4-tridodecoxyphenyl)pyridine);bis(iridium) is sourced from PubChem (CID 140608805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).