2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-1-id-9-yl-butyl-methyl-(2,3,4,5,6-pentamethylphenyl)silane;titanium(4+);trichloride

C29H43Cl3SiTi — CID 173385009

IUPAC2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-1-id-9-yl-butyl-methyl-(2,3,4,5,6-pentamethylphenyl)silane;titanium(4+);trichloride
SMILESCCCC[Si](C)(c1c(C)c(C)c(C)c(C)c1C)C1C2C=CC=CC2C2CCC[CH-]C21.[Cl-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C29H43Si.3ClH.Ti/c1-8-9-18-30(7,28-22(5)20(3)19(2)21(4)23(28)6)29-26-16-12-10-14-24(26)25-15-11-13-17-27(25)29;;;;/h10,12,14,16-17,24-27,29H,8-9,11,13,15,18H2,1-7H3;3*1H;/q-1;;;;+4/p-3
InChIKeyUIFLBNQXXIIPOA-UHFFFAOYSA-K
MW573.98 g/mol
LogP-1.31
Rot. Bonds5

About 2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-1-id-9-yl-butyl-methyl-(2,3,4,5,6-pentamethylphenyl)silane;titanium(4+);trichloride

2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-1-id-9-yl-butyl-methyl-(2,3,4,5,6-pentamethylphenyl)silane;titanium(4+);trichloride (PubChem CID 173385009) has the molecular formula C29H43Cl3SiTi and a molecular weight of 573.98 g/mol. Its IUPAC name is 2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-1-id-9-yl-butyl-methyl-(2,3,4,5,6-pentamethylphenyl)silane;titanium(4+);trichloride.

Molecular Properties

Compound Name2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-1-id-9-yl-butyl-methyl-(2,3,4,5,6-pentamethylphenyl)silane;titanium(4+);trichloride
PubChem CID173385009
Molecular FormulaC29H43Cl3SiTi
Molecular Weight573.98 g/mol
Exact Mass572.17
IUPAC Name2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-1-id-9-yl-butyl-methyl-(2,3,4,5,6-pentamethylphenyl)silane;titanium(4+);trichloride
SMILESCCCC[Si](C)(c1c(C)c(C)c(C)c(C)c1C)C1C2C=CC=CC2C2CCC[CH-]C21.[Cl-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C29H43Si.3ClH.Ti/c1-8-9-18-30(7,28-22(5)20(3)19(2)21(4)23(28)6)29-26-16-12-10-14-24(26)25-15-11-13-17-27(25)29;;;;/h10,12,14,16-17,24-27,29H,8-9,11,13,15,18H2,1-7H3;3*1H;/q-1;;;;+4/p-3
InChIKeyUIFLBNQXXIIPOA-UHFFFAOYSA-K
XLogP-1.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.98
LogP ≤ 5-1.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-1-id-9-yl-butyl-methyl-(2,3,4,5,6-pentamethylphenyl)silane;titanium(4+);trichloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-1-id-9-yl-butyl-methyl-(2,3,4,5,6-pentamethylphenyl)silane;titanium(4+);trichloride?
The IUPAC name of 2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-1-id-9-yl-butyl-methyl-(2,3,4,5,6-pentamethylphenyl)silane;titanium(4+);trichloride (CID 173385009) is 2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-1-id-9-yl-butyl-methyl-(2,3,4,5,6-pentamethylphenyl)silane;titanium(4+);trichloride.
What is the SMILES notation for 2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-1-id-9-yl-butyl-methyl-(2,3,4,5,6-pentamethylphenyl)silane;titanium(4+);trichloride?
The canonical SMILES for 2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-1-id-9-yl-butyl-methyl-(2,3,4,5,6-pentamethylphenyl)silane;titanium(4+);trichloride is CCCC[Si](C)(c1c(C)c(C)c(C)c(C)c1C)C1C2C=CC=CC2C2CCC[CH-]C21.[Cl-].[Cl-].[Cl-].[Ti+4].
What is the InChIKey of 2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-1-id-9-yl-butyl-methyl-(2,3,4,5,6-pentamethylphenyl)silane;titanium(4+);trichloride?
The InChIKey is UIFLBNQXXIIPOA-UHFFFAOYSA-K. The full InChI is InChI=1S/C29H43Si.3ClH.Ti/c1-8-9-18-30(7,28-22(5)20(3)19(2)21(4)23(28)6)29-26-16-12-10-14-24(26)25-15-11-13-17-27(25)29;;;;/h10,12,14,16-17,24-27,29H,8-9,11,13,15,18H2,1-7H3;3*1H;/q-1;;;;+4/p-3.
What are the key properties of 2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-1-id-9-yl-butyl-methyl-(2,3,4,5,6-pentamethylphenyl)silane;titanium(4+);trichloride?
2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-1-id-9-yl-butyl-methyl-(2,3,4,5,6-pentamethylphenyl)silane;titanium(4+);trichloride has a molecular weight of 573.98 g/mol, XLogP of -1.31, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-1-id-9-yl-butyl-methyl-(2,3,4,5,6-pentamethylphenyl)silane;titanium(4+);trichloride is sourced from PubChem (CID 173385009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).