1,3-dimethoxypropane-1,3-diol;6-(4-ethenylphenyl)hexane-2,4-diol;tetrakis(iridium);tetrakis(4-phenyl-5H-indeno[1,2-d]pyrimidine);1-prop-2-enoxybutane-1,3-diol;pyridine-2-carboxylic acid

C100H95Ir4N9O11-4 — CID 157283879

IUPAC1,3-dimethoxypropane-1,3-diol;6-(4-ethenylphenyl)hexane-2,4-diol;tetrakis(iridium);tetrakis(4-phenyl-5H-indeno[1,2-d]pyrimidine);1-prop-2-enoxybutane-1,3-diol;pyridine-2-carboxylic acid
SMILESC=CCOC(O)CC(C)O.C=Cc1ccc(CCC(O)CC(C)O)cc1.COC(O)CC(O)OC.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ncnc2c1Cc1ccccc1-2.[c-]1ccccc1-c1ncnc2c1Cc1ccccc1-2.[c-]1ccccc1-c1ncnc2c1Cc1ccccc1-2.[c-]1ccccc1-c1ncnc2c1Cc1ccccc1-2
InChIInChI=1S/4C17H11N2.C14H20O2.C7H14O3.C6H5NO2.C5H12O4.4Ir/c4*1-2-6-12(7-3-1)16-15-10-13-8-4-5-9-14(13)17(15)19-11-18-16;1-3-12-4-6-13(7-5-12)8-9-14(16)10-11(2)15;1-3-4-10-7(9)5-6(2)8;8-6(9)5-3-1-2-4-7-5;1-8-4(6)3-5(7)9-2;;;;/h4*1-6,8-9,11H,10H2;3-7,11,14-16H,1,8-10H2,2H3;3,6-9H,1,4-5H2,2H3;1-4H,(H,8,9);4-7H,3H2,1-2H3;;;;/q4*-1;;;;;;;;
InChIKeyLSYORGWMHYMDOD-UHFFFAOYSA-N
MW2367.78 g/mol
LogP16.81
Rot. Bonds20

About 1,3-dimethoxypropane-1,3-diol;6-(4-ethenylphenyl)hexane-2,4-diol;tetrakis(iridium);tetrakis(4-phenyl-5H-indeno[1,2-d]pyrimidine);1-prop-2-enoxybutane-1,3-diol;pyridine-2-carboxylic acid

1,3-dimethoxypropane-1,3-diol;6-(4-ethenylphenyl)hexane-2,4-diol;tetrakis(iridium);tetrakis(4-phenyl-5H-indeno[1,2-d]pyrimidine);1-prop-2-enoxybutane-1,3-diol;pyridine-2-carboxylic acid (PubChem CID 157283879) has the molecular formula C100H95Ir4N9O11-4 and a molecular weight of 2367.78 g/mol. Its IUPAC name is 1,3-dimethoxypropane-1,3-diol;6-(4-ethenylphenyl)hexane-2,4-diol;tetrakis(iridium);tetrakis(4-phenyl-5H-indeno[1,2-d]pyrimidine);1-prop-2-enoxybutane-1,3-diol;pyridine-2-carboxylic acid.

Molecular Properties

Compound Name1,3-dimethoxypropane-1,3-diol;6-(4-ethenylphenyl)hexane-2,4-diol;tetrakis(iridium);tetrakis(4-phenyl-5H-indeno[1,2-d]pyrimidine);1-prop-2-enoxybutane-1,3-diol;pyridine-2-carboxylic acid
PubChem CID157283879
Molecular FormulaC100H95Ir4N9O11-4
Molecular Weight2367.78 g/mol
Exact Mass2369.57
IUPAC Name1,3-dimethoxypropane-1,3-diol;6-(4-ethenylphenyl)hexane-2,4-diol;tetrakis(iridium);tetrakis(4-phenyl-5H-indeno[1,2-d]pyrimidine);1-prop-2-enoxybutane-1,3-diol;pyridine-2-carboxylic acid
SMILESC=CCOC(O)CC(C)O.C=Cc1ccc(CCC(O)CC(C)O)cc1.COC(O)CC(O)OC.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ncnc2c1Cc1ccccc1-2.[c-]1ccccc1-c1ncnc2c1Cc1ccccc1-2.[c-]1ccccc1-c1ncnc2c1Cc1ccccc1-2.[c-]1ccccc1-c1ncnc2c1Cc1ccccc1-2
InChIInChI=1S/4C17H11N2.C14H20O2.C7H14O3.C6H5NO2.C5H12O4.4Ir/c4*1-2-6-12(7-3-1)16-15-10-13-8-4-5-9-14(13)17(15)19-11-18-16;1-3-12-4-6-13(7-5-12)8-9-14(16)10-11(2)15;1-3-4-10-7(9)5-6(2)8;8-6(9)5-3-1-2-4-7-5;1-8-4(6)3-5(7)9-2;;;;/h4*1-6,8-9,11H,10H2;3-7,11,14-16H,1,8-10H2,2H3;3,6-9H,1,4-5H2,2H3;1-4H,(H,8,9);4-7H,3H2,1-2H3;;;;/q4*-1;;;;;;;;
InChIKeyLSYORGWMHYMDOD-UHFFFAOYSA-N
XLogP16.81
TPSA302.38 Ų
H-Bond Donors7
H-Bond Acceptors19
Rotatable Bonds20
Heavy Atoms124
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002367.78
LogP ≤ 516.81
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1,3-dimethoxypropane-1,3-diol;6-(4-ethenylphenyl)hexane-2,4-diol;tetrakis(iridium);tetrakis(4-phenyl-5H-indeno[1,2-d]pyrimidine);1-prop-2-enoxybutane-1,3-diol;pyridine-2-carboxylic acid 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

1,3-Dimethoxypropane-1,3-diol;2-hydroxybenzaldehyde;pentakis(iridium);2-(methyliminomethyl)phenol;pentakis(6-phenyl-4-phenylpyrimidine);1-prop-2-enoxybutane-1,3-diol;pyridine-2-carboxylic acid
CID 157475543
1,3-dimethoxypropane-1,3-diol;2-hydroxybenzaldehyde;pentakis(iridium);2-(methyliminomethyl)phenol;pentakis(4-phenyl-5H-indeno[1,2-d]pyrimidine);1-propoxybutane-1,3-diol;pyridine-2-carboxylic acid
CID 157816024
1,3-Dimethoxypropane-1,3-diol;6-(4-ethenylphenyl)hexane-2,4-diol;tetrakis(iridium);tetrakis(4-phenyl-2-phenyl-1,3,5-triazine);1-prop-2-enoxybutane-1,3-diol;pyridine-2-carboxylic acid
CID 157872575
1,3-Dimethoxypropane-1,3-diol;6-(4-ethenylphenyl)hexane-2,4-diol;tetrakis(iridium);tetrakis(6-phenyl-4-phenylpyrimidine);1-prop-2-enoxybutane-1,3-diol;pyridine-2-carboxylic acid
CID 158704207
4-(2-Bicyclo[2.2.1]heptanyl)-6-(4-fluorobenzene-6-id-1-yl)pyrimidine;[3-[6-(2-bicyclo[2.2.1]heptanyl)-5-methylpyrimidin-4-yl]benzene-4-id-1-yl]methanol;bis(4-(2-bicyclo[2.2.1]heptanyl)-6-phenylpyrimidine);1,3-dimethoxypropane-1,3-diol;tetrakis(iridium);pentane-2,4-diol;pyridine-2-carboxylic acid;2,2,6,6-tetramethylheptane-3,5-diol
CID 160275993
4-tert-butyl-6-(2-methyl-4H-pyridin-4-id-3-yl)pyrimidine;4-tert-butyl-6-(4H-pyridin-4-id-3-yl)pyrimidine;1,3-dimethoxypropane-1,3-diol;5,5-dimethylhexane-2,4-diol;4-(2,6-dimethylphenyl)-6-(2-propyl-4H-pyridin-4-id-3-yl)pyrimidine;4-(2,6-dimethyl-4H-pyridin-4-id-3-yl)-6-propan-2-ylpyrimidine;tetrakis(iridium);pyridine-2-carboxylic acid;2,2,6,6-tetramethylheptane-3,5-diol
CID 161019350
1,3-Dimethoxypropane-1,3-diol;tetrakis(iridium);2-(methyliminomethyl)phenol;tetrakis(6-phenyl-4-phenylpyrimidine);1-prop-2-enoxybutane-1,3-diol;pyridine-2-carboxylic acid
CID 161324171

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethoxypropane-1,3-diol;6-(4-ethenylphenyl)hexane-2,4-diol;tetrakis(iridium);tetrakis(4-phenyl-5H-indeno[1,2-d]pyrimidine);1-prop-2-enoxybutane-1,3-diol;pyridine-2-carboxylic acid?
The IUPAC name of 1,3-dimethoxypropane-1,3-diol;6-(4-ethenylphenyl)hexane-2,4-diol;tetrakis(iridium);tetrakis(4-phenyl-5H-indeno[1,2-d]pyrimidine);1-prop-2-enoxybutane-1,3-diol;pyridine-2-carboxylic acid (CID 157283879) is 1,3-dimethoxypropane-1,3-diol;6-(4-ethenylphenyl)hexane-2,4-diol;tetrakis(iridium);tetrakis(4-phenyl-5H-indeno[1,2-d]pyrimidine);1-prop-2-enoxybutane-1,3-diol;pyridine-2-carboxylic acid.
What is the SMILES notation for 1,3-dimethoxypropane-1,3-diol;6-(4-ethenylphenyl)hexane-2,4-diol;tetrakis(iridium);tetrakis(4-phenyl-5H-indeno[1,2-d]pyrimidine);1-prop-2-enoxybutane-1,3-diol;pyridine-2-carboxylic acid?
The canonical SMILES for 1,3-dimethoxypropane-1,3-diol;6-(4-ethenylphenyl)hexane-2,4-diol;tetrakis(iridium);tetrakis(4-phenyl-5H-indeno[1,2-d]pyrimidine);1-prop-2-enoxybutane-1,3-diol;pyridine-2-carboxylic acid is C=CCOC(O)CC(C)O.C=Cc1ccc(CCC(O)CC(C)O)cc1.COC(O)CC(O)OC.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ncnc2c1Cc1ccccc1-2.[c-]1ccccc1-c1ncnc2c1Cc1ccccc1-2.[c-]1ccccc1-c1ncnc2c1Cc1ccccc1-2.[c-]1ccccc1-c1ncnc2c1Cc1ccccc1-2.
What is the InChIKey of 1,3-dimethoxypropane-1,3-diol;6-(4-ethenylphenyl)hexane-2,4-diol;tetrakis(iridium);tetrakis(4-phenyl-5H-indeno[1,2-d]pyrimidine);1-prop-2-enoxybutane-1,3-diol;pyridine-2-carboxylic acid?
The InChIKey is LSYORGWMHYMDOD-UHFFFAOYSA-N. The full InChI is InChI=1S/4C17H11N2.C14H20O2.C7H14O3.C6H5NO2.C5H12O4.4Ir/c4*1-2-6-12(7-3-1)16-15-10-13-8-4-5-9-14(13)17(15)19-11-18-16;1-3-12-4-6-13(7-5-12)8-9-14(16)10-11(2)15;1-3-4-10-7(9)5-6(2)8;8-6(9)5-3-1-2-4-7-5;1-8-4(6)3-5(7)9-2;;;;/h4*1-6,8-9,11H,10H2;3-7,11,14-16H,1,8-10H2,2H3;3,6-9H,1,4-5H2,2H3;1-4H,(H,8,9);4-7H,3H2,1-2H3;;;;/q4*-1;;;;;;;;.
What are the key properties of 1,3-dimethoxypropane-1,3-diol;6-(4-ethenylphenyl)hexane-2,4-diol;tetrakis(iridium);tetrakis(4-phenyl-5H-indeno[1,2-d]pyrimidine);1-prop-2-enoxybutane-1,3-diol;pyridine-2-carboxylic acid?
1,3-dimethoxypropane-1,3-diol;6-(4-ethenylphenyl)hexane-2,4-diol;tetrakis(iridium);tetrakis(4-phenyl-5H-indeno[1,2-d]pyrimidine);1-prop-2-enoxybutane-1,3-diol;pyridine-2-carboxylic acid has a molecular weight of 2367.78 g/mol, XLogP of 16.81, 20 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethoxypropane-1,3-diol;6-(4-ethenylphenyl)hexane-2,4-diol;tetrakis(iridium);tetrakis(4-phenyl-5H-indeno[1,2-d]pyrimidine);1-prop-2-enoxybutane-1,3-diol;pyridine-2-carboxylic acid is sourced from PubChem (CID 157283879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).