heptakis((2,2-dimethyl-1,3-dihydroinden-1-yl) 2-methylprop-2-enoate);(3,3-dimethyl-1,2-dihydroinden-1-yl) 2-methylprop-2-enoate;ethane;fluoromethane;isocyanomethane;methoxymethane;methyl acetate;nitromethane;toluene

C141H185FN2O23 — CID 161209403

About heptakis((2,2-dimethyl-1,3-dihydroinden-1-yl) 2-methylprop-2-enoate);(3,3-dimethyl-1,2-dihydroinden-1-yl) 2-methylprop-2-enoate;ethane;fluoromethane;isocyanomethane;methoxymethane;methyl acetate;nitromethane;toluene

heptakis((2,2-dimethyl-1,3-dihydroinden-1-yl) 2-methylprop-2-enoate);(3,3-dimethyl-1,2-dihydroinden-1-yl) 2-methylprop-2-enoate;ethane;fluoromethane;isocyanomethane;methoxymethane;methyl acetate;nitromethane;toluene (PubChem CID 161209403) has the molecular formula C141H185FN2O23 and a molecular weight of 2295.02 g/mol. Its IUPAC name is heptakis((2,2-dimethyl-1,3-dihydroinden-1-yl) 2-methylprop-2-enoate);(3,3-dimethyl-1,2-dihydroinden-1-yl) 2-methylprop-2-enoate;ethane;fluoromethane;isocyanomethane;methoxymethane;methyl acetate;nitromethane;toluene.

Molecular Properties

• Compound Name: heptakis((2,2-dimethyl-1,3-dihydroinden-1-yl) 2-methylprop-2-enoate);(3,3-dimethyl-1,2-dihydroinden-1-yl) 2-methylprop-2-enoate;ethane;fluoromethane;isocyanomethane;methoxymethane;methyl acetate;nitromethane;toluene
• PubChem CID: 161209403
• Molecular Formula: C141H185FN2O23
• Molecular Weight: 2295.02 g/mol
• Exact Mass: 2293.34
• IUPAC Name: heptakis((2,2-dimethyl-1,3-dihydroinden-1-yl) 2-methylprop-2-enoate);(3,3-dimethyl-1,2-dihydroinden-1-yl) 2-methylprop-2-enoate;ethane;fluoromethane;isocyanomethane;methoxymethane;methyl acetate;nitromethane;toluene
• SMILES: C=C(C)C(=O)OC1CC(C)(C)c2ccccc21.C=C(C)C(=O)OC1c2ccccc2CC1(C)C.C=C(C)C(=O)OC1c2ccccc2CC1(C)C.C=C(C)C(=O)OC1c2ccccc2CC1(C)C.C=C(C)C(=O)OC1c2ccccc2CC1(C)C.C=C(C)C(=O)OC1c2ccccc2CC1(C)C.C=C(C)C(=O)OC1c2ccccc2CC1(C)C.C=C(C)C(=O)OC1c2ccccc2CC1(C)C.CC.CF.COC.COC(C)=O.COC(C)=O.C[N+](=O)[O-].Cc1ccccc1.[C-]#[N+]C
• InChI: InChI=1S/8C15H18O2.C7H8.2C3H6O2.C2H3N.C2H6O.C2H6.CH3F.CH3NO2/c1-10(2)14(16)17-13-9-15(3,4)12-8-6-5-7-11(12)13;7*1-10(2)14(16)17-13-12-8-6-5-7-11(12)9-15(13,3)4;1-7-5-3-2-4-6-7;2*1-3(4)5-2;2*1-3-2;2*1-2;1-2(3)4/h8*5-8,13H,1,9H2,2-4H3;2-6H,1H3;2*1-2H3;1H3;1-2H3;1-2H3;1H3;1H3
• InChIKey: UWANLMZXOYQHRT-UHFFFAOYSA-N
• XLogP: 32.19
• TPSA: 319.73 Ų
• H-Bond Acceptors: 23
• Rotatable Bonds: 16
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2295.02
LogP ≤ 5	32.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of heptakis((2,2-dimethyl-1,3-dihydroinden-1-yl) 2-methylprop-2-enoate);(3,3-dimethyl-1,2-dihydroinden-1-yl) 2-methylprop-2-enoate;ethane;fluoromethane;isocyanomethane;methoxymethane;methyl acetate;nitromethane;toluene?

The IUPAC name of heptakis((2,2-dimethyl-1,3-dihydroinden-1-yl) 2-methylprop-2-enoate);(3,3-dimethyl-1,2-dihydroinden-1-yl) 2-methylprop-2-enoate;ethane;fluoromethane;isocyanomethane;methoxymethane;methyl acetate;nitromethane;toluene (CID 161209403) is heptakis((2,2-dimethyl-1,3-dihydroinden-1-yl) 2-methylprop-2-enoate);(3,3-dimethyl-1,2-dihydroinden-1-yl) 2-methylprop-2-enoate;ethane;fluoromethane;isocyanomethane;methoxymethane;methyl acetate;nitromethane;toluene.

What is the SMILES notation for heptakis((2,2-dimethyl-1,3-dihydroinden-1-yl) 2-methylprop-2-enoate);(3,3-dimethyl-1,2-dihydroinden-1-yl) 2-methylprop-2-enoate;ethane;fluoromethane;isocyanomethane;methoxymethane;methyl acetate;nitromethane;toluene?

The canonical SMILES for heptakis((2,2-dimethyl-1,3-dihydroinden-1-yl) 2-methylprop-2-enoate);(3,3-dimethyl-1,2-dihydroinden-1-yl) 2-methylprop-2-enoate;ethane;fluoromethane;isocyanomethane;methoxymethane;methyl acetate;nitromethane;toluene is C=C(C)C(=O)OC1CC(C)(C)c2ccccc21.C=C(C)C(=O)OC1c2ccccc2CC1(C)C.C=C(C)C(=O)OC1c2ccccc2CC1(C)C.C=C(C)C(=O)OC1c2ccccc2CC1(C)C.C=C(C)C(=O)OC1c2ccccc2CC1(C)C.C=C(C)C(=O)OC1c2ccccc2CC1(C)C.C=C(C)C(=O)OC1c2ccccc2CC1(C)C.C=C(C)C(=O)OC1c2ccccc2CC1(C)C.CC.CF.COC.COC(C)=O.COC(C)=O.C[N+](=O)[O-].Cc1ccccc1.[C-]#[N+]C.

What is the InChIKey of heptakis((2,2-dimethyl-1,3-dihydroinden-1-yl) 2-methylprop-2-enoate);(3,3-dimethyl-1,2-dihydroinden-1-yl) 2-methylprop-2-enoate;ethane;fluoromethane;isocyanomethane;methoxymethane;methyl acetate;nitromethane;toluene?

The InChIKey is UWANLMZXOYQHRT-UHFFFAOYSA-N. The full InChI is InChI=1S/8C15H18O2.C7H8.2C3H6O2.C2H3N.C2H6O.C2H6.CH3F.CH3NO2/c1-10(2)14(16)17-13-9-15(3,4)12-8-6-5-7-11(12)13;7*1-10(2)14(16)17-13-12-8-6-5-7-11(12)9-15(13,3)4;1-7-5-3-2-4-6-7;2*1-3(4)5-2;2*1-3-2;2*1-2;1-2(3)4/h8*5-8,13H,1,9H2,2-4H3;2-6H,1H3;2*1-2H3;1H3;1-2H3;1-2H3;1H3;1H3.

What are the key properties of heptakis((2,2-dimethyl-1,3-dihydroinden-1-yl) 2-methylprop-2-enoate);(3,3-dimethyl-1,2-dihydroinden-1-yl) 2-methylprop-2-enoate;ethane;fluoromethane;isocyanomethane;methoxymethane;methyl acetate;nitromethane;toluene?

heptakis((2,2-dimethyl-1,3-dihydroinden-1-yl) 2-methylprop-2-enoate);(3,3-dimethyl-1,2-dihydroinden-1-yl) 2-methylprop-2-enoate;ethane;fluoromethane;isocyanomethane;methoxymethane;methyl acetate;nitromethane;toluene has a molecular weight of 2295.02 g/mol, XLogP of 32.19, 16 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for heptakis((2,2-dimethyl-1,3-dihydroinden-1-yl) 2-methylprop-2-enoate);(3,3-dimethyl-1,2-dihydroinden-1-yl) 2-methylprop-2-enoate;ethane;fluoromethane;isocyanomethane;methoxymethane;methyl acetate;nitromethane;toluene is sourced from PubChem (CID 161209403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).