2-[[4-(bromomethyl)phenyl]methyl]isoindole-1,3-dione;deuterio(fluoro)methane;diazene;ethanol;[4-[[3-isocyano-4-(4-isocyano-3-methylphenyl)-2,5-dimethylpyrrol-1-yl]methyl]phenyl]methanamine;2-[[4-[[3-isocyano-4-(4-isocyano-3-methylphenyl)-2,5-dimethylpyrrol-1-yl]methyl]phenyl]methyl]isoindole-1,3-dione;N-[[4-[[3-isocyano-4-(4-isocyano-3-methylphenyl)-2,5-dimethylpyrrol-1-yl]methyl]phenyl]methyl]pyridine-2-carboxamide;3-isocyano-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-1H-pyrrole;molecular hydrogen;pyridine-2-carboxylic acid;hydrate
C123H113BrF4N20O9 — CID 162127320
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-[[4-(bromomethyl)phenyl]methyl]isoindole-1,3-dione;deuterio(fluoro)methane;diazene;ethanol;[4-[[3-isocyano-4-(4-isocyano-3-methylphenyl)-2,5-dimethylpyrrol-1-yl]methyl]phenyl]methanamine;2-[[4-[[3-isocyano-4-(4-isocyano-3-methylphenyl)-2,5-dimethylpyrrol-1-yl]methyl]phenyl]methyl]isoindole-1,3-dione;N-[[4-[[3-isocyano-4-(4-isocyano-3-methylphenyl)-2,5-dimethylpyrrol-1-yl]methyl]phenyl]methyl]pyridine-2-carboxamide;3-isocyano-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-1H-pyrrole;molecular hydrogen;pyridine-2-carboxylic acid;hydrate
SMILESCCO.O.O=C(O)c1ccccn1.O=C1c2ccccc2C(=O)N1Cc1ccc(CBr)cc1.[2H]CF.[C-]#[N+]c1ccc(-c2c(C)[nH]c(C)c2[N+]#[C-])cc1C(F)(F)F.[C-]#[N+]c1ccc(-c2c([N+]#[C-])c(C)n(Cc3ccc(CN)cc3)c2C)cc1C.[C-]#[N+]c1ccc(-c2c([N+]#[C-])c(C)n(Cc3ccc(CN4C(=O)c5ccccc5C4=O)cc3)c2C)cc1C.[C-]#[N+]c1ccc(-c2c([N+]#[C-])c(C)n(Cc3ccc(CNC(=O)c4ccccn4)cc3)c2C)cc1C.[H]/N=N/[H].[H][H]
InChIInChI=1S/C31H24N4O2.C29H25N5O.C23H22N4.C16H12BrNO2.C15H10F3N3.C6H5NO2.C2H6O.CH3F.H2N2.H2O.H2/c1-19-16-24(14-15-27(19)32-4)28-20(2)34(21(3)29(28)33-5)17-22-10-12-23(13-11-22)18-35-30(36)25-8-6-7-9-26(25)31(35)37;1-19-16-24(13-14-25(19)30-4)27-20(2)34(21(3)28(27)31-5)18-23-11-9-22(10-12-23)17-33-29(35)26-8-6-7-15-32-26;1-15-12-20(10-11-21(15)25-4)22-16(2)27(17(3)23(22)26-5)14-19-8-6-18(13-24)7-9-19;17-9-11-5-7-12(8-6-11)10-18-15(19)13-3-1-2-4-14(13)16(18)20;1-8-13(14(20-4)9(2)21-8)10-5-6-12(19-3)11(7-10)15(16,17)18;8-6(9)5-3-1-2-4-7-5;1-2-3;2*1-2;;/h6-16H,17-18H2,1-3H3;6-16H,17-18H2,1-3H3,(H,33,35);6-12H,13-14,24H2,1-3H3;1-8H,9-10H2;5-7,21H,1-2H3;1-4H,(H,8,9);3H,2H2,1H3;1H3;1-2H;1H2;1H/b;;;;;;;;2-1+;;/i;;;;;;;1D;;;
InChIKeyRZNSWBKTTMNYLI-IKBXUJRDSA-N
MW2172.29 g/mol
LogP29.45
Rot. Bonds20
About 2-[[4-(bromomethyl)phenyl]methyl]isoindole-1,3-dione;deuterio(fluoro)methane;diazene;ethanol;[4-[[3-isocyano-4-(4-isocyano-3-methylphenyl)-2,5-dimethylpyrrol-1-yl]methyl]phenyl]methanamine;2-[[4-[[3-isocyano-4-(4-isocyano-3-methylphenyl)-2,5-dimethylpyrrol-1-yl]methyl]phenyl]methyl]isoindole-1,3-dione;N-[[4-[[3-isocyano-4-(4-isocyano-3-methylphenyl)-2,5-dimethylpyrrol-1-yl]methyl]phenyl]methyl]pyridine-2-carboxamide;3-isocyano-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-1H-pyrrole;molecular hydrogen;pyridine-2-carboxylic acid;hydrate
2-[[4-(bromomethyl)phenyl]methyl]isoindole-1,3-dione;deuterio(fluoro)methane;diazene;ethanol;[4-[[3-isocyano-4-(4-isocyano-3-methylphenyl)-2,5-dimethylpyrrol-1-yl]methyl]phenyl]methanamine;2-[[4-[[3-isocyano-4-(4-isocyano-3-methylphenyl)-2,5-dimethylpyrrol-1-yl]methyl]phenyl]methyl]isoindole-1,3-dione;N-[[4-[[3-isocyano-4-(4-isocyano-3-methylphenyl)-2,5-dimethylpyrrol-1-yl]methyl]phenyl]methyl]pyridine-2-carboxamide;3-isocyano-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-1H-pyrrole;molecular hydrogen;pyridine-2-carboxylic acid;hydrate (PubChem CID 162127320) has the molecular formula C123H113BrF4N20O9 and a molecular weight of 2172.29 g/mol. Its IUPAC name is 2-[[4-(bromomethyl)phenyl]methyl]isoindole-1,3-dione;deuterio(fluoro)methane;diazene;ethanol;[4-[[3-isocyano-4-(4-isocyano-3-methylphenyl)-2,5-dimethylpyrrol-1-yl]methyl]phenyl]methanamine;2-[[4-[[3-isocyano-4-(4-isocyano-3-methylphenyl)-2,5-dimethylpyrrol-1-yl]methyl]phenyl]methyl]isoindole-1,3-dione;N-[[4-[[3-isocyano-4-(4-isocyano-3-methylphenyl)-2,5-dimethylpyrrol-1-yl]methyl]phenyl]methyl]pyridine-2-carboxamide;3-isocyano-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-1H-pyrrole;molecular hydrogen;pyridine-2-carboxylic acid;hydrate.
Molecular Properties
| Compound Name | 2-[[4-(bromomethyl)phenyl]methyl]isoindole-1,3-dione;deuterio(fluoro)methane;diazene;ethanol;[4-[[3-isocyano-4-(4-isocyano-3-methylphenyl)-2,5-dimethylpyrrol-1-yl]methyl]phenyl]methanamine;2-[[4-[[3-isocyano-4-(4-isocyano-3-methylphenyl)-2,5-dimethylpyrrol-1-yl]methyl]phenyl]methyl]isoindole-1,3-dione;N-[[4-[[3-isocyano-4-(4-isocyano-3-methylphenyl)-2,5-dimethylpyrrol-1-yl]methyl]phenyl]methyl]pyridine-2-carboxamide;3-isocyano-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-1H-pyrrole;molecular hydrogen;pyridine-2-carboxylic acid;hydrate |
|---|---|
| PubChem CID | 162127320 |
| Molecular Formula | C123H113BrF4N20O9 |
| Molecular Weight | 2172.29 g/mol |
| Exact Mass | 2169.82 |
| IUPAC Name | 2-[[4-(bromomethyl)phenyl]methyl]isoindole-1,3-dione;deuterio(fluoro)methane;diazene;ethanol;[4-[[3-isocyano-4-(4-isocyano-3-methylphenyl)-2,5-dimethylpyrrol-1-yl]methyl]phenyl]methanamine;2-[[4-[[3-isocyano-4-(4-isocyano-3-methylphenyl)-2,5-dimethylpyrrol-1-yl]methyl]phenyl]methyl]isoindole-1,3-dione;N-[[4-[[3-isocyano-4-(4-isocyano-3-methylphenyl)-2,5-dimethylpyrrol-1-yl]methyl]phenyl]methyl]pyridine-2-carboxamide;3-isocyano-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-1H-pyrrole;molecular hydrogen;pyridine-2-carboxylic acid;hydrate |
| SMILES | CCO.O.O=C(O)c1ccccn1.O=C1c2ccccc2C(=O)N1Cc1ccc(CBr)cc1.[2H]CF.[C-]#[N+]c1ccc(-c2c(C)[nH]c(C)c2[N+]#[C-])cc1C(F)(F)F.[C-]#[N+]c1ccc(-c2c([N+]#[C-])c(C)n(Cc3ccc(CN)cc3)c2C)cc1C.[C-]#[N+]c1ccc(-c2c([N+]#[C-])c(C)n(Cc3ccc(CN4C(=O)c5ccccc5C4=O)cc3)c2C)cc1C.[C-]#[N+]c1ccc(-c2c([N+]#[C-])c(C)n(Cc3ccc(CNC(=O)c4ccccn4)cc3)c2C)cc1C.[H]/N=N/[H].[H][H] |
| InChI | InChI=1S/C31H24N4O2.C29H25N5O.C23H22N4.C16H12BrNO2.C15H10F3N3.C6H5NO2.C2H6O.CH3F.H2N2.H2O.H2/c1-19-16-24(14-15-27(19)32-4)28-20(2)34(21(3)29(28)33-5)17-22-10-12-23(13-11-22)18-35-30(36)25-8-6-7-9-26(25)31(35)37;1-19-16-24(13-14-25(19)30-4)27-20(2)34(21(3)28(27)31-5)18-23-11-9-22(10-12-23)17-33-29(35)26-8-6-7-15-32-26;1-15-12-20(10-11-21(15)25-4)22-16(2)27(17(3)23(22)26-5)14-19-8-6-18(13-24)7-9-19;17-9-11-5-7-12(8-6-11)10-18-15(19)13-3-1-2-4-14(13)16(18)20;1-8-13(14(20-4)9(2)21-8)10-5-6-12(19-3)11(7-10)15(16,17)18;8-6(9)5-3-1-2-4-7-5;1-2-3;2*1-2;;/h6-16H,17-18H2,1-3H3;6-16H,17-18H2,1-3H3,(H,33,35);6-12H,13-14,24H2,1-3H3;1-8H,9-10H2;5-7,21H,1-2H3;1-4H,(H,8,9);3H,2H2,1H3;1H3;1-2H;1H2;1H/b;;;;;;;;2-1+;;/i;;;;;;;1D;;; |
| InChIKey | RZNSWBKTTMNYLI-IKBXUJRDSA-N |
| XLogP | 29.45 |
| TPSA | 357.85 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 15 |
| Rotatable Bonds | 20 |
| Heavy Atoms | 157 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2172.29 |
| LogP ≤ 5 | 29.45 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 15 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 2-[[4-(bromomethyl)phenyl]methyl]isoindole-1,3-dione;deuterio(fluoro)methane;diazene;ethanol;[4-[[3-isocyano-4-(4-isocyano-3-methylphenyl)-2,5-dimethylpyrrol-1-yl]methyl]phenyl]methanamine;2-[[4-[[3-isocyano-4-(4-isocyano-3-methylphenyl)-2,5-dimethylpyrrol-1-yl]methyl]phenyl]methyl]isoindole-1,3-dione;N-[[4-[[3-isocyano-4-(4-isocyano-3-methylphenyl)-2,5-dimethylpyrrol-1-yl]methyl]phenyl]methyl]pyridine-2-carboxamide;3-isocyano-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-1H-pyrrole;molecular hydrogen;pyridine-2-carboxylic acid;hydrate?
The IUPAC name of 2-[[4-(bromomethyl)phenyl]methyl]isoindole-1,3-dione;deuterio(fluoro)methane;diazene;ethanol;[4-[[3-isocyano-4-(4-isocyano-3-methylphenyl)-2,5-dimethylpyrrol-1-yl]methyl]phenyl]methanamine;2-[[4-[[3-isocyano-4-(4-isocyano-3-methylphenyl)-2,5-dimethylpyrrol-1-yl]methyl]phenyl]methyl]isoindole-1,3-dione;N-[[4-[[3-isocyano-4-(4-isocyano-3-methylphenyl)-2,5-dimethylpyrrol-1-yl]methyl]phenyl]methyl]pyridine-2-carboxamide;3-isocyano-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-1H-pyrrole;molecular hydrogen;pyridine-2-carboxylic acid;hydrate (CID 162127320) is 2-[[4-(bromomethyl)phenyl]methyl]isoindole-1,3-dione;deuterio(fluoro)methane;diazene;ethanol;[4-[[3-isocyano-4-(4-isocyano-3-methylphenyl)-2,5-dimethylpyrrol-1-yl]methyl]phenyl]methanamine;2-[[4-[[3-isocyano-4-(4-isocyano-3-methylphenyl)-2,5-dimethylpyrrol-1-yl]methyl]phenyl]methyl]isoindole-1,3-dione;N-[[4-[[3-isocyano-4-(4-isocyano-3-methylphenyl)-2,5-dimethylpyrrol-1-yl]methyl]phenyl]methyl]pyridine-2-carboxamide;3-isocyano-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-1H-pyrrole;molecular hydrogen;pyridine-2-carboxylic acid;hydrate.
What is the SMILES notation for 2-[[4-(bromomethyl)phenyl]methyl]isoindole-1,3-dione;deuterio(fluoro)methane;diazene;ethanol;[4-[[3-isocyano-4-(4-isocyano-3-methylphenyl)-2,5-dimethylpyrrol-1-yl]methyl]phenyl]methanamine;2-[[4-[[3-isocyano-4-(4-isocyano-3-methylphenyl)-2,5-dimethylpyrrol-1-yl]methyl]phenyl]methyl]isoindole-1,3-dione;N-[[4-[[3-isocyano-4-(4-isocyano-3-methylphenyl)-2,5-dimethylpyrrol-1-yl]methyl]phenyl]methyl]pyridine-2-carboxamide;3-isocyano-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-1H-pyrrole;molecular hydrogen;pyridine-2-carboxylic acid;hydrate?
The canonical SMILES for 2-[[4-(bromomethyl)phenyl]methyl]isoindole-1,3-dione;deuterio(fluoro)methane;diazene;ethanol;[4-[[3-isocyano-4-(4-isocyano-3-methylphenyl)-2,5-dimethylpyrrol-1-yl]methyl]phenyl]methanamine;2-[[4-[[3-isocyano-4-(4-isocyano-3-methylphenyl)-2,5-dimethylpyrrol-1-yl]methyl]phenyl]methyl]isoindole-1,3-dione;N-[[4-[[3-isocyano-4-(4-isocyano-3-methylphenyl)-2,5-dimethylpyrrol-1-yl]methyl]phenyl]methyl]pyridine-2-carboxamide;3-isocyano-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-1H-pyrrole;molecular hydrogen;pyridine-2-carboxylic acid;hydrate is CCO.O.O=C(O)c1ccccn1.O=C1c2ccccc2C(=O)N1Cc1ccc(CBr)cc1.[2H]CF.[C-]#[N+]c1ccc(-c2c(C)[nH]c(C)c2[N+]#[C-])cc1C(F)(F)F.[C-]#[N+]c1ccc(-c2c([N+]#[C-])c(C)n(Cc3ccc(CN)cc3)c2C)cc1C.[C-]#[N+]c1ccc(-c2c([N+]#[C-])c(C)n(Cc3ccc(CN4C(=O)c5ccccc5C4=O)cc3)c2C)cc1C.[C-]#[N+]c1ccc(-c2c([N+]#[C-])c(C)n(Cc3ccc(CNC(=O)c4ccccn4)cc3)c2C)cc1C.[H]/N=N/[H].[H][H].
What is the InChIKey of 2-[[4-(bromomethyl)phenyl]methyl]isoindole-1,3-dione;deuterio(fluoro)methane;diazene;ethanol;[4-[[3-isocyano-4-(4-isocyano-3-methylphenyl)-2,5-dimethylpyrrol-1-yl]methyl]phenyl]methanamine;2-[[4-[[3-isocyano-4-(4-isocyano-3-methylphenyl)-2,5-dimethylpyrrol-1-yl]methyl]phenyl]methyl]isoindole-1,3-dione;N-[[4-[[3-isocyano-4-(4-isocyano-3-methylphenyl)-2,5-dimethylpyrrol-1-yl]methyl]phenyl]methyl]pyridine-2-carboxamide;3-isocyano-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-1H-pyrrole;molecular hydrogen;pyridine-2-carboxylic acid;hydrate?
The InChIKey is RZNSWBKTTMNYLI-IKBXUJRDSA-N. The full InChI is InChI=1S/C31H24N4O2.C29H25N5O.C23H22N4.C16H12BrNO2.C15H10F3N3.C6H5NO2.C2H6O.CH3F.H2N2.H2O.H2/c1-19-16-24(14-15-27(19)32-4)28-20(2)34(21(3)29(28)33-5)17-22-10-12-23(13-11-22)18-35-30(36)25-8-6-7-9-26(25)31(35)37;1-19-16-24(13-14-25(19)30-4)27-20(2)34(21(3)28(27)31-5)18-23-11-9-22(10-12-23)17-33-29(35)26-8-6-7-15-32-26;1-15-12-20(10-11-21(15)25-4)22-16(2)27(17(3)23(22)26-5)14-19-8-6-18(13-24)7-9-19;17-9-11-5-7-12(8-6-11)10-18-15(19)13-3-1-2-4-14(13)16(18)20;1-8-13(14(20-4)9(2)21-8)10-5-6-12(19-3)11(7-10)15(16,17)18;8-6(9)5-3-1-2-4-7-5;1-2-3;2*1-2;;/h6-16H,17-18H2,1-3H3;6-16H,17-18H2,1-3H3,(H,33,35);6-12H,13-14,24H2,1-3H3;1-8H,9-10H2;5-7,21H,1-2H3;1-4H,(H,8,9);3H,2H2,1H3;1H3;1-2H;1H2;1H/b;;;;;;;;2-1+;;/i;;;;;;;1D;;;.
What are the key properties of 2-[[4-(bromomethyl)phenyl]methyl]isoindole-1,3-dione;deuterio(fluoro)methane;diazene;ethanol;[4-[[3-isocyano-4-(4-isocyano-3-methylphenyl)-2,5-dimethylpyrrol-1-yl]methyl]phenyl]methanamine;2-[[4-[[3-isocyano-4-(4-isocyano-3-methylphenyl)-2,5-dimethylpyrrol-1-yl]methyl]phenyl]methyl]isoindole-1,3-dione;N-[[4-[[3-isocyano-4-(4-isocyano-3-methylphenyl)-2,5-dimethylpyrrol-1-yl]methyl]phenyl]methyl]pyridine-2-carboxamide;3-isocyano-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-1H-pyrrole;molecular hydrogen;pyridine-2-carboxylic acid;hydrate?
2-[[4-(bromomethyl)phenyl]methyl]isoindole-1,3-dione;deuterio(fluoro)methane;diazene;ethanol;[4-[[3-isocyano-4-(4-isocyano-3-methylphenyl)-2,5-dimethylpyrrol-1-yl]methyl]phenyl]methanamine;2-[[4-[[3-isocyano-4-(4-isocyano-3-methylphenyl)-2,5-dimethylpyrrol-1-yl]methyl]phenyl]methyl]isoindole-1,3-dione;N-[[4-[[3-isocyano-4-(4-isocyano-3-methylphenyl)-2,5-dimethylpyrrol-1-yl]methyl]phenyl]methyl]pyridine-2-carboxamide;3-isocyano-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-1H-pyrrole;molecular hydrogen;pyridine-2-carboxylic acid;hydrate has a molecular weight of 2172.29 g/mol, XLogP of 29.45, 20 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(bromomethyl)phenyl]methyl]isoindole-1,3-dione;deuterio(fluoro)methane;diazene;ethanol;[4-[[3-isocyano-4-(4-isocyano-3-methylphenyl)-2,5-dimethylpyrrol-1-yl]methyl]phenyl]methanamine;2-[[4-[[3-isocyano-4-(4-isocyano-3-methylphenyl)-2,5-dimethylpyrrol-1-yl]methyl]phenyl]methyl]isoindole-1,3-dione;N-[[4-[[3-isocyano-4-(4-isocyano-3-methylphenyl)-2,5-dimethylpyrrol-1-yl]methyl]phenyl]methyl]pyridine-2-carboxamide;3-isocyano-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-1H-pyrrole;molecular hydrogen;pyridine-2-carboxylic acid;hydrate is sourced from PubChem (CID 162127320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 162127320 — identifiers, structure, computed properties (public domain)
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