cyclopenta-1,3-diene;methanidylbenzene;methanol;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;titanium(3+)

C44H23BF20OTi- — CID 88526556

IUPACcyclopenta-1,3-diene;methanidylbenzene;methanol;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;titanium(3+)
SMILESCO.Fc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.[C-]1=CC=CC1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Ti+3]
InChIInChI=1S/C24BF20.2C7H7.C5H5.CH4O.Ti/c26-5-1(6(27)14(35)21(42)13(5)34)25(2-7(28)15(36)22(43)16(37)8(2)29,3-9(30)17(38)23(44)18(39)10(3)31)4-11(32)19(40)24(45)20(41)12(4)33;2*1-7-5-3-2-4-6-7;1-2-4-5-3-1;1-2;/h;2*2-6H,1H2;1-3H,4H2;2H,1H3;/q4*-1;;+3
InChIKeySBMSOPFWDSOHOY-UHFFFAOYSA-N
MW1006.31 g/mol
LogP10.50
Rot. Bonds4

About cyclopenta-1,3-diene;methanidylbenzene;methanol;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;titanium(3+)

cyclopenta-1,3-diene;methanidylbenzene;methanol;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;titanium(3+) (PubChem CID 88526556) has the molecular formula C44H23BF20OTi- and a molecular weight of 1006.31 g/mol. Its IUPAC name is cyclopenta-1,3-diene;methanidylbenzene;methanol;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;titanium(3+).

Molecular Properties

Compound Namecyclopenta-1,3-diene;methanidylbenzene;methanol;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;titanium(3+)
PubChem CID88526556
Molecular FormulaC44H23BF20OTi-
Molecular Weight1006.31 g/mol
Exact Mass1006.10
IUPAC Namecyclopenta-1,3-diene;methanidylbenzene;methanol;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;titanium(3+)
SMILESCO.Fc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.[C-]1=CC=CC1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Ti+3]
InChIInChI=1S/C24BF20.2C7H7.C5H5.CH4O.Ti/c26-5-1(6(27)14(35)21(42)13(5)34)25(2-7(28)15(36)22(43)16(37)8(2)29,3-9(30)17(38)23(44)18(39)10(3)31)4-11(32)19(40)24(45)20(41)12(4)33;2*1-7-5-3-2-4-6-7;1-2-4-5-3-1;1-2;/h;2*2-6H,1H2;1-3H,4H2;2H,1H3;/q4*-1;;+3
InChIKeySBMSOPFWDSOHOY-UHFFFAOYSA-N
XLogP10.50
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001006.31
LogP ≤ 510.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene;methanidylbenzene;methanol;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;titanium(3+)?
The IUPAC name of cyclopenta-1,3-diene;methanidylbenzene;methanol;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;titanium(3+) (CID 88526556) is cyclopenta-1,3-diene;methanidylbenzene;methanol;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;titanium(3+).
What is the SMILES notation for cyclopenta-1,3-diene;methanidylbenzene;methanol;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;titanium(3+)?
The canonical SMILES for cyclopenta-1,3-diene;methanidylbenzene;methanol;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;titanium(3+) is CO.Fc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.[C-]1=CC=CC1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Ti+3].
What is the InChIKey of cyclopenta-1,3-diene;methanidylbenzene;methanol;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;titanium(3+)?
The InChIKey is SBMSOPFWDSOHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24BF20.2C7H7.C5H5.CH4O.Ti/c26-5-1(6(27)14(35)21(42)13(5)34)25(2-7(28)15(36)22(43)16(37)8(2)29,3-9(30)17(38)23(44)18(39)10(3)31)4-11(32)19(40)24(45)20(41)12(4)33;2*1-7-5-3-2-4-6-7;1-2-4-5-3-1;1-2;/h;2*2-6H,1H2;1-3H,4H2;2H,1H3;/q4*-1;;+3.
What are the key properties of cyclopenta-1,3-diene;methanidylbenzene;methanol;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;titanium(3+)?
cyclopenta-1,3-diene;methanidylbenzene;methanol;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;titanium(3+) has a molecular weight of 1006.31 g/mol, XLogP of 10.50, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;methanidylbenzene;methanol;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;titanium(3+) is sourced from PubChem (CID 88526556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).