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

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).