3-tert-butyl-5-chlorophenol;1,9-dihydrofluoren-1-ide;titanium;dichloride

C23H22Cl3OTi-3 — CID 18331565

IUPAC3-tert-butyl-5-chlorophenol;1,9-dihydrofluoren-1-ide;titanium;dichloride
SMILESCC(C)(C)c1cc(O)cc(Cl)c1.[Cl-].[Cl-].[Ti].[c-]1cccc2c1Cc1ccccc1-2
InChIInChI=1S/C13H9.C10H13ClO.2ClH.Ti/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-10(2,3)7-4-8(11)6-9(12)5-7;;;/h1-5,7-8H,9H2;4-6,12H,1-3H3;2*1H;/q-1;;;;/p-2
InChIKeyPXLGEKMJJGYZJY-UHFFFAOYSA-L
MW468.65 g/mol
LogP0.41
Rot. Bonds

About 3-tert-butyl-5-chlorophenol;1,9-dihydrofluoren-1-ide;titanium;dichloride

3-tert-butyl-5-chlorophenol;1,9-dihydrofluoren-1-ide;titanium;dichloride (PubChem CID 18331565) has the molecular formula C23H22Cl3OTi-3 and a molecular weight of 468.65 g/mol. Its IUPAC name is 3-tert-butyl-5-chlorophenol;1,9-dihydrofluoren-1-ide;titanium;dichloride.

Molecular Properties

Compound Name3-tert-butyl-5-chlorophenol;1,9-dihydrofluoren-1-ide;titanium;dichloride
PubChem CID18331565
Molecular FormulaC23H22Cl3OTi-3
Molecular Weight468.65 g/mol
Exact Mass467.02
IUPAC Name3-tert-butyl-5-chlorophenol;1,9-dihydrofluoren-1-ide;titanium;dichloride
SMILESCC(C)(C)c1cc(O)cc(Cl)c1.[Cl-].[Cl-].[Ti].[c-]1cccc2c1Cc1ccccc1-2
InChIInChI=1S/C13H9.C10H13ClO.2ClH.Ti/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-10(2,3)7-4-8(11)6-9(12)5-7;;;/h1-5,7-8H,9H2;4-6,12H,1-3H3;2*1H;/q-1;;;;/p-2
InChIKeyPXLGEKMJJGYZJY-UHFFFAOYSA-L
XLogP0.41
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.65
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-tert-butylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;propan-2-ylidenehafnium(2+);dichloride
CID 158553450
bis(1,9-dihydrofluoren-1-ide);zirconium(3+);trichloride
CID 157229521
1,9-dihydrofluoren-1-ide;vanadium(4+);trichloride
CID 173274804
3-tert-butyl-1-methylcyclopenta-1,3-diene;2,2-dichloropropane;1,9-dihydrofluoren-1-ide;zirconium(2+)
CID 159674222
2,6-dichlorophenol;1,9-dihydrofluoren-1-ide;titanium(3+);dichloride
CID 175729147
bis(1,9-dihydrofluoren-1-ide);ethane;titanium(4+)
CID 19698863
1,9-dihydrofluoren-1-ide;titanium(4+);trifluoride
CID 173097726
1,9-dihydrofluoren-1-ide;zirconium(4+);tribromide
CID 173097773
bis(1,9-dihydrofluoren-1-ide);methane;zirconium(2+)
CID 22027323
CID 159626377
CID 159626377
benzhydrylidenezirconium(2+);3-tert-butyl-1-methylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;dichloride
CID 157284299
bis(1,9-dihydrofluoren-1-ide);dimethylgermylidenezirconium(2+);dichloride
CID 159771388

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-chlorophenol;1,9-dihydrofluoren-1-ide;titanium;dichloride?
The IUPAC name of 3-tert-butyl-5-chlorophenol;1,9-dihydrofluoren-1-ide;titanium;dichloride (CID 18331565) is 3-tert-butyl-5-chlorophenol;1,9-dihydrofluoren-1-ide;titanium;dichloride.
What is the SMILES notation for 3-tert-butyl-5-chlorophenol;1,9-dihydrofluoren-1-ide;titanium;dichloride?
The canonical SMILES for 3-tert-butyl-5-chlorophenol;1,9-dihydrofluoren-1-ide;titanium;dichloride is CC(C)(C)c1cc(O)cc(Cl)c1.[Cl-].[Cl-].[Ti].[c-]1cccc2c1Cc1ccccc1-2.
What is the InChIKey of 3-tert-butyl-5-chlorophenol;1,9-dihydrofluoren-1-ide;titanium;dichloride?
The InChIKey is PXLGEKMJJGYZJY-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H9.C10H13ClO.2ClH.Ti/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-10(2,3)7-4-8(11)6-9(12)5-7;;;/h1-5,7-8H,9H2;4-6,12H,1-3H3;2*1H;/q-1;;;;/p-2.
What are the key properties of 3-tert-butyl-5-chlorophenol;1,9-dihydrofluoren-1-ide;titanium;dichloride?
3-tert-butyl-5-chlorophenol;1,9-dihydrofluoren-1-ide;titanium;dichloride has a molecular weight of 468.65 g/mol, XLogP of 0.41, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-chlorophenol;1,9-dihydrofluoren-1-ide;titanium;dichloride is sourced from PubChem (CID 18331565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).