1,3-dimethoxypropane-1,3-diol;2-hydroxybenzaldehyde;hexakis(iridium);2-(methyliminomethyl)phenol;5-methyl-3-phenyl-2-phenylpyrazine;pentakis(2-methyl-3-phenylpyrazine);bis(pentane-2,4-diol);pyrrolidin-1-ide-2-carboxylic acid

C107H117Ir6N14O13-7 — CID 159313797

IUPAC1,3-dimethoxypropane-1,3-diol;2-hydroxybenzaldehyde;hexakis(iridium);2-(methyliminomethyl)phenol;5-methyl-3-phenyl-2-phenylpyrazine;pentakis(2-methyl-3-phenylpyrazine);bis(pentane-2,4-diol);pyrrolidin-1-ide-2-carboxylic acid
SMILESC/N=C/c1ccccc1O.CC(O)CC(C)O.CC(O)CC(C)O.COC(O)CC(O)OC.Cc1cnc(-c2[c-]cccc2)c(-c2ccccc2)n1.Cc1nccnc1-c1[c-]cccc1.Cc1nccnc1-c1[c-]cccc1.Cc1nccnc1-c1[c-]cccc1.Cc1nccnc1-c1[c-]cccc1.Cc1nccnc1-c1[c-]cccc1.O=C(O)C1CCC[N-]1.O=Cc1ccccc1O.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C17H13N2.5C11H9N2.C8H9NO.C7H6O2.C5H8NO2.C5H12O4.2C5H12O2.6Ir/c1-13-12-18-16(14-8-4-2-5-9-14)17(19-13)15-10-6-3-7-11-15;5*1-9-11(13-8-7-12-9)10-5-3-2-4-6-10;1-9-6-7-4-2-3-5-8(7)10;8-5-6-3-1-2-4-7(6)9;7-5(8)4-2-1-3-6-4;1-8-4(6)3-5(7)9-2;2*1-4(6)3-5(2)7;;;;;;/h2-8,10-12H,1H3;5*2-5,7-8H,1H3;2-6,10H,1H3;1-5,9H;4H,1-3H2,(H,7,8);4-7H,3H2,1-2H3;2*4-7H,3H2,1-2H3;;;;;;/q6*-1;;;-1;;;;;;;;;/b;;;;;;9-6+;;;;;;;;;;;
InChIKeyRVOKJLPCUXHHQH-LFPLMGSASA-N
MW2960.50 g/mol
LogP18.00
Rot. Bonds18

About 1,3-dimethoxypropane-1,3-diol;2-hydroxybenzaldehyde;hexakis(iridium);2-(methyliminomethyl)phenol;5-methyl-3-phenyl-2-phenylpyrazine;pentakis(2-methyl-3-phenylpyrazine);bis(pentane-2,4-diol);pyrrolidin-1-ide-2-carboxylic acid

1,3-dimethoxypropane-1,3-diol;2-hydroxybenzaldehyde;hexakis(iridium);2-(methyliminomethyl)phenol;5-methyl-3-phenyl-2-phenylpyrazine;pentakis(2-methyl-3-phenylpyrazine);bis(pentane-2,4-diol);pyrrolidin-1-ide-2-carboxylic acid (PubChem CID 159313797) has the molecular formula C107H117Ir6N14O13-7 and a molecular weight of 2960.50 g/mol. Its IUPAC name is 1,3-dimethoxypropane-1,3-diol;2-hydroxybenzaldehyde;hexakis(iridium);2-(methyliminomethyl)phenol;5-methyl-3-phenyl-2-phenylpyrazine;pentakis(2-methyl-3-phenylpyrazine);bis(pentane-2,4-diol);pyrrolidin-1-ide-2-carboxylic acid.

Molecular Properties

Compound Name1,3-dimethoxypropane-1,3-diol;2-hydroxybenzaldehyde;hexakis(iridium);2-(methyliminomethyl)phenol;5-methyl-3-phenyl-2-phenylpyrazine;pentakis(2-methyl-3-phenylpyrazine);bis(pentane-2,4-diol);pyrrolidin-1-ide-2-carboxylic acid
PubChem CID159313797
Molecular FormulaC107H117Ir6N14O13-7
Molecular Weight2960.50 g/mol
Exact Mass2963.67
IUPAC Name1,3-dimethoxypropane-1,3-diol;2-hydroxybenzaldehyde;hexakis(iridium);2-(methyliminomethyl)phenol;5-methyl-3-phenyl-2-phenylpyrazine;pentakis(2-methyl-3-phenylpyrazine);bis(pentane-2,4-diol);pyrrolidin-1-ide-2-carboxylic acid
SMILESC/N=C/c1ccccc1O.CC(O)CC(C)O.CC(O)CC(C)O.COC(O)CC(O)OC.Cc1cnc(-c2[c-]cccc2)c(-c2ccccc2)n1.Cc1nccnc1-c1[c-]cccc1.Cc1nccnc1-c1[c-]cccc1.Cc1nccnc1-c1[c-]cccc1.Cc1nccnc1-c1[c-]cccc1.Cc1nccnc1-c1[c-]cccc1.O=C(O)C1CCC[N-]1.O=Cc1ccccc1O.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C17H13N2.5C11H9N2.C8H9NO.C7H6O2.C5H8NO2.C5H12O4.2C5H12O2.6Ir/c1-13-12-18-16(14-8-4-2-5-9-14)17(19-13)15-10-6-3-7-11-15;5*1-9-11(13-8-7-12-9)10-5-3-2-4-6-10;1-9-6-7-4-2-3-5-8(7)10;8-5-6-3-1-2-4-7(6)9;7-5(8)4-2-1-3-6-4;1-8-4(6)3-5(7)9-2;2*1-4(6)3-5(2)7;;;;;;/h2-8,10-12H,1H3;5*2-5,7-8H,1H3;2-6,10H,1H3;1-5,9H;4H,1-3H2,(H,7,8);4-7H,3H2,1-2H3;2*4-7H,3H2,1-2H3;;;;;;/q6*-1;;;-1;;;;;;;;;/b;;;;;;9-6+;;;;;;;;;;;
InChIKeyRVOKJLPCUXHHQH-LFPLMGSASA-N
XLogP18.00
TPSA415.81 Ų
H-Bond Donors9
H-Bond Acceptors25
Rotatable Bonds18
Heavy Atoms140
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002960.50
LogP ≤ 518.00
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1,3-dimethoxypropane-1,3-diol;2-hydroxybenzaldehyde;hexakis(iridium);2-(methyliminomethyl)phenol;5-methyl-3-phenyl-2-phenylpyrazine;pentakis(2-methyl-3-phenylpyrazine);bis(pentane-2,4-diol);pyrrolidin-1-ide-2-carboxylic acid with MolForge

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Related Compounds

Bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-5-methylpyrazine);1,3-dimethoxypropane-1,3-diol;tris(3,5-dimethyl-2-phenylpyrazine);pentakis(iridium);bis(pentane-2,4-diol);pyridine-2-carboxylic acid;pyrrolidin-1-ide-2-carboxylic acid
CID 160950670
1,3-dimethoxypropane-1,3-diol;pentakis(3,5-dimethyl-2-(2H-naphthalen-2-id-1-yl)pyrazine);2-hydroxybenzaldehyde;pentakis(iridium);2-(methyliminomethyl)phenol;pentane-2,4-diol;pyridine-2-carboxylic acid
CID 157475111
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
2-Hydroxybenzaldehyde;tris(iridium);tris(5-(3-isocyanophenyl)-3-phenyl-2-phenylpyrazine);2-(methyliminomethyl)phenol;pyrrolidin-1-ide-2-carboxylic acid
CID 157618863
1,3-Dimethoxypropane-1,3-diol;tetrakis(3,5-dimethyl-2-(4-phenoxybenzene-6-id-1-yl)pyrazine);2-hydroxybenzaldehyde;tetrakis(iridium);2-(methyliminomethyl)phenol;pyridine-2-carboxylic acid
CID 157794005
1,3-di(phenyl)benzene-2-ide;2,6-di(phenyl)pyridine;tetrakis(iridium);2-phenyl-6-pyridin-2-ylpyridine;bis(pyridine-2,6-dicarboxylic acid);2-(2H-pyridin-1-id-6-yl)-6-pyridin-2-ylpyridine;2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine;2-(6-pyridin-2-yl-2-pyridinyl)phenol
CID 157996037
2-hydroxybenzaldehyde;tetrakis(iridium);2-(methyliminomethyl)phenol;pyridine-2-carboxylic acid;pyrrolidin-1-ide-2-carboxylic acid;tetrakis(5,6,7,8-tetrafluoro-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide)
CID 158544421
1,3-Dimethoxypropane-1,3-diol;tetrakis(5-(4-fluorophenyl)-3-phenyl-2-phenylpyrazine);tetrakis(iridium);pentane-2,4-diol;pyridine-2-carboxylic acid;pyrrolidin-1-ide-2-carboxylic acid
CID 158854123
Bis(2,6-di(phenyl)pyridine);6-(2-hydroxyphenyl)pyridine-2-carboxylic acid;tetrakis(iridium);2-phenyl-6-pyridin-2-ylpyridine;pyridine-2,6-dicarboxylic acid;6-pyridin-2-ylpyridine-2-carboxylic acid;bis(2-(6-pyridin-2-yl-2-pyridinyl)phenol)
CID 158871587
1,3-Dimethoxypropane-1,3-diol;2-hydroxybenzaldehyde;pentakis(iridium);2-(methyliminomethyl)phenol;pentakis(2-methyl-3-phenylpyrazine);pentane-2,4-diol;pyrrolidin-1-ide-2-carboxylic acid
CID 159148422
Bis(2,6-di(phenyl)pyridine);2-[6-[6-(2-hydroxyphenyl)-2-pyridinyl]-2-pyridinyl]phenol;tetrakis(iridium);2-phenyl-6-pyridin-2-ylpyridine;pyridine-2-carboxylic acid;pyridine-2,6-dicarboxylic acid;6-pyridin-2-ylpyridine-2-carboxylic acid;2-(6-pyridin-2-yl-2-pyridinyl)phenol
CID 159159839
2-Hydroxybenzaldehyde;tris(iridium);2-(methyliminomethyl)phenol;tris(4-(6-phenyl-5-phenylpyrazin-2-yl)benzonitrile);pyrrolidin-1-ide-2-carboxylic acid
CID 159817681

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethoxypropane-1,3-diol;2-hydroxybenzaldehyde;hexakis(iridium);2-(methyliminomethyl)phenol;5-methyl-3-phenyl-2-phenylpyrazine;pentakis(2-methyl-3-phenylpyrazine);bis(pentane-2,4-diol);pyrrolidin-1-ide-2-carboxylic acid?
The IUPAC name of 1,3-dimethoxypropane-1,3-diol;2-hydroxybenzaldehyde;hexakis(iridium);2-(methyliminomethyl)phenol;5-methyl-3-phenyl-2-phenylpyrazine;pentakis(2-methyl-3-phenylpyrazine);bis(pentane-2,4-diol);pyrrolidin-1-ide-2-carboxylic acid (CID 159313797) is 1,3-dimethoxypropane-1,3-diol;2-hydroxybenzaldehyde;hexakis(iridium);2-(methyliminomethyl)phenol;5-methyl-3-phenyl-2-phenylpyrazine;pentakis(2-methyl-3-phenylpyrazine);bis(pentane-2,4-diol);pyrrolidin-1-ide-2-carboxylic acid.
What is the SMILES notation for 1,3-dimethoxypropane-1,3-diol;2-hydroxybenzaldehyde;hexakis(iridium);2-(methyliminomethyl)phenol;5-methyl-3-phenyl-2-phenylpyrazine;pentakis(2-methyl-3-phenylpyrazine);bis(pentane-2,4-diol);pyrrolidin-1-ide-2-carboxylic acid?
The canonical SMILES for 1,3-dimethoxypropane-1,3-diol;2-hydroxybenzaldehyde;hexakis(iridium);2-(methyliminomethyl)phenol;5-methyl-3-phenyl-2-phenylpyrazine;pentakis(2-methyl-3-phenylpyrazine);bis(pentane-2,4-diol);pyrrolidin-1-ide-2-carboxylic acid is C/N=C/c1ccccc1O.CC(O)CC(C)O.CC(O)CC(C)O.COC(O)CC(O)OC.Cc1cnc(-c2[c-]cccc2)c(-c2ccccc2)n1.Cc1nccnc1-c1[c-]cccc1.Cc1nccnc1-c1[c-]cccc1.Cc1nccnc1-c1[c-]cccc1.Cc1nccnc1-c1[c-]cccc1.Cc1nccnc1-c1[c-]cccc1.O=C(O)C1CCC[N-]1.O=Cc1ccccc1O.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of 1,3-dimethoxypropane-1,3-diol;2-hydroxybenzaldehyde;hexakis(iridium);2-(methyliminomethyl)phenol;5-methyl-3-phenyl-2-phenylpyrazine;pentakis(2-methyl-3-phenylpyrazine);bis(pentane-2,4-diol);pyrrolidin-1-ide-2-carboxylic acid?
The InChIKey is RVOKJLPCUXHHQH-LFPLMGSASA-N. The full InChI is InChI=1S/C17H13N2.5C11H9N2.C8H9NO.C7H6O2.C5H8NO2.C5H12O4.2C5H12O2.6Ir/c1-13-12-18-16(14-8-4-2-5-9-14)17(19-13)15-10-6-3-7-11-15;5*1-9-11(13-8-7-12-9)10-5-3-2-4-6-10;1-9-6-7-4-2-3-5-8(7)10;8-5-6-3-1-2-4-7(6)9;7-5(8)4-2-1-3-6-4;1-8-4(6)3-5(7)9-2;2*1-4(6)3-5(2)7;;;;;;/h2-8,10-12H,1H3;5*2-5,7-8H,1H3;2-6,10H,1H3;1-5,9H;4H,1-3H2,(H,7,8);4-7H,3H2,1-2H3;2*4-7H,3H2,1-2H3;;;;;;/q6*-1;;;-1;;;;;;;;;/b;;;;;;9-6+;;;;;;;;;;;.
What are the key properties of 1,3-dimethoxypropane-1,3-diol;2-hydroxybenzaldehyde;hexakis(iridium);2-(methyliminomethyl)phenol;5-methyl-3-phenyl-2-phenylpyrazine;pentakis(2-methyl-3-phenylpyrazine);bis(pentane-2,4-diol);pyrrolidin-1-ide-2-carboxylic acid?
1,3-dimethoxypropane-1,3-diol;2-hydroxybenzaldehyde;hexakis(iridium);2-(methyliminomethyl)phenol;5-methyl-3-phenyl-2-phenylpyrazine;pentakis(2-methyl-3-phenylpyrazine);bis(pentane-2,4-diol);pyrrolidin-1-ide-2-carboxylic acid has a molecular weight of 2960.50 g/mol, XLogP of 18.00, 18 rotatable bonds, 9 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethoxypropane-1,3-diol;2-hydroxybenzaldehyde;hexakis(iridium);2-(methyliminomethyl)phenol;5-methyl-3-phenyl-2-phenylpyrazine;pentakis(2-methyl-3-phenylpyrazine);bis(pentane-2,4-diol);pyrrolidin-1-ide-2-carboxylic acid is sourced from PubChem (CID 159313797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).