zinc;5-cyclopropyloxy-3-iodo-1-tritylindazole;diiodomethane;ethane;5-ethenoxy-3-iodo-1-tritylindazole;2,2,2-trifluoroacetic acid

C64H57F3I4N4O4Zn — CID 161137903

IUPACzinc;5-cyclopropyloxy-3-iodo-1-tritylindazole;diiodomethane;ethane;5-ethenoxy-3-iodo-1-tritylindazole;2,2,2-trifluoroacetic acid
SMILESC=COc1ccc2c(c1)c(I)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1.ICI.Ic1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccc(OC3CC3)cc12.O=C(O)C(F)(F)F.[CH2-]C.[CH2-]C.[Zn+2]
InChIInChI=1S/C29H23IN2O.C28H21IN2O.C2HF3O2.2C2H5.CH2I2.Zn/c30-28-26-20-25(33-24-16-17-24)18-19-27(26)32(31-28)29(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23;1-2-32-24-18-19-26-25(20-24)27(29)30-31(26)28(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23;3-2(4,5)1(6)7;2*1-2;2-1-3;/h1-15,18-20,24H,16-17H2;2-20H,1H2;(H,6,7);2*1H2,2H3;1H2;/q;;;2*-1;;+2
InChIKeySTTVIVACZBTXFR-UHFFFAOYSA-N
MW1576.18 g/mol
LogP18.15
Rot. Bonds12

About zinc;5-cyclopropyloxy-3-iodo-1-tritylindazole;diiodomethane;ethane;5-ethenoxy-3-iodo-1-tritylindazole;2,2,2-trifluoroacetic acid

zinc;5-cyclopropyloxy-3-iodo-1-tritylindazole;diiodomethane;ethane;5-ethenoxy-3-iodo-1-tritylindazole;2,2,2-trifluoroacetic acid (PubChem CID 161137903) has the molecular formula C64H57F3I4N4O4Zn and a molecular weight of 1576.18 g/mol. Its IUPAC name is zinc;5-cyclopropyloxy-3-iodo-1-tritylindazole;diiodomethane;ethane;5-ethenoxy-3-iodo-1-tritylindazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namezinc;5-cyclopropyloxy-3-iodo-1-tritylindazole;diiodomethane;ethane;5-ethenoxy-3-iodo-1-tritylindazole;2,2,2-trifluoroacetic acid
PubChem CID161137903
Molecular FormulaC64H57F3I4N4O4Zn
Molecular Weight1576.18 g/mol
Exact Mass1573.98
IUPAC Namezinc;5-cyclopropyloxy-3-iodo-1-tritylindazole;diiodomethane;ethane;5-ethenoxy-3-iodo-1-tritylindazole;2,2,2-trifluoroacetic acid
SMILESC=COc1ccc2c(c1)c(I)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1.ICI.Ic1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccc(OC3CC3)cc12.O=C(O)C(F)(F)F.[CH2-]C.[CH2-]C.[Zn+2]
InChIInChI=1S/C29H23IN2O.C28H21IN2O.C2HF3O2.2C2H5.CH2I2.Zn/c30-28-26-20-25(33-24-16-17-24)18-19-27(26)32(31-28)29(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23;1-2-32-24-18-19-26-25(20-24)27(29)30-31(26)28(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23;3-2(4,5)1(6)7;2*1-2;2-1-3;/h1-15,18-20,24H,16-17H2;2-20H,1H2;(H,6,7);2*1H2,2H3;1H2;/q;;;2*-1;;+2
InChIKeySTTVIVACZBTXFR-UHFFFAOYSA-N
XLogP18.15
TPSA91.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001576.18
LogP ≤ 518.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of zinc;5-cyclopropyloxy-3-iodo-1-tritylindazole;diiodomethane;ethane;5-ethenoxy-3-iodo-1-tritylindazole;2,2,2-trifluoroacetic acid?
The IUPAC name of zinc;5-cyclopropyloxy-3-iodo-1-tritylindazole;diiodomethane;ethane;5-ethenoxy-3-iodo-1-tritylindazole;2,2,2-trifluoroacetic acid (CID 161137903) is zinc;5-cyclopropyloxy-3-iodo-1-tritylindazole;diiodomethane;ethane;5-ethenoxy-3-iodo-1-tritylindazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for zinc;5-cyclopropyloxy-3-iodo-1-tritylindazole;diiodomethane;ethane;5-ethenoxy-3-iodo-1-tritylindazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for zinc;5-cyclopropyloxy-3-iodo-1-tritylindazole;diiodomethane;ethane;5-ethenoxy-3-iodo-1-tritylindazole;2,2,2-trifluoroacetic acid is C=COc1ccc2c(c1)c(I)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1.ICI.Ic1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccc(OC3CC3)cc12.O=C(O)C(F)(F)F.[CH2-]C.[CH2-]C.[Zn+2].
What is the InChIKey of zinc;5-cyclopropyloxy-3-iodo-1-tritylindazole;diiodomethane;ethane;5-ethenoxy-3-iodo-1-tritylindazole;2,2,2-trifluoroacetic acid?
The InChIKey is STTVIVACZBTXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23IN2O.C28H21IN2O.C2HF3O2.2C2H5.CH2I2.Zn/c30-28-26-20-25(33-24-16-17-24)18-19-27(26)32(31-28)29(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23;1-2-32-24-18-19-26-25(20-24)27(29)30-31(26)28(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23;3-2(4,5)1(6)7;2*1-2;2-1-3;/h1-15,18-20,24H,16-17H2;2-20H,1H2;(H,6,7);2*1H2,2H3;1H2;/q;;;2*-1;;+2.
What are the key properties of zinc;5-cyclopropyloxy-3-iodo-1-tritylindazole;diiodomethane;ethane;5-ethenoxy-3-iodo-1-tritylindazole;2,2,2-trifluoroacetic acid?
zinc;5-cyclopropyloxy-3-iodo-1-tritylindazole;diiodomethane;ethane;5-ethenoxy-3-iodo-1-tritylindazole;2,2,2-trifluoroacetic acid has a molecular weight of 1576.18 g/mol, XLogP of 18.15, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;5-cyclopropyloxy-3-iodo-1-tritylindazole;diiodomethane;ethane;5-ethenoxy-3-iodo-1-tritylindazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 161137903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).