chlorotitanium(1+);bis(4-fluoro-2-phenylphenol);1,2,3,4,5-pentamethylcyclopenta-1,3-diene

C34H33ClF2O2Ti — CID 141253005

IUPACchlorotitanium(1+);bis(4-fluoro-2-phenylphenol);1,2,3,4,5-pentamethylcyclopenta-1,3-diene
SMILESCc1c(C)c(C)[c-](C)c1C.Cl[Ti+].Oc1ccc(F)cc1-c1ccccc1.Oc1ccc(F)cc1-c1ccccc1
InChIInChI=1S/2C12H9FO.C10H15.ClH.Ti/c2*13-10-6-7-12(14)11(8-10)9-4-2-1-3-5-9;1-6-7(2)9(4)10(5)8(6)3;;/h2*1-8,14H;1-5H3;1H;/q;;-1;;+2/p-1
InChIKeyOHVXDYVOZBEZNS-UHFFFAOYSA-M
MW594.95 g/mol
LogP10.03
Rot. Bonds2

About chlorotitanium(1+);bis(4-fluoro-2-phenylphenol);1,2,3,4,5-pentamethylcyclopenta-1,3-diene

chlorotitanium(1+);bis(4-fluoro-2-phenylphenol);1,2,3,4,5-pentamethylcyclopenta-1,3-diene (PubChem CID 141253005) has the molecular formula C34H33ClF2O2Ti and a molecular weight of 594.95 g/mol. Its IUPAC name is chlorotitanium(1+);bis(4-fluoro-2-phenylphenol);1,2,3,4,5-pentamethylcyclopenta-1,3-diene.

Molecular Properties

Compound Namechlorotitanium(1+);bis(4-fluoro-2-phenylphenol);1,2,3,4,5-pentamethylcyclopenta-1,3-diene
PubChem CID141253005
Molecular FormulaC34H33ClF2O2Ti
Molecular Weight594.95 g/mol
Exact Mass594.16
IUPAC Namechlorotitanium(1+);bis(4-fluoro-2-phenylphenol);1,2,3,4,5-pentamethylcyclopenta-1,3-diene
SMILESCc1c(C)c(C)[c-](C)c1C.Cl[Ti+].Oc1ccc(F)cc1-c1ccccc1.Oc1ccc(F)cc1-c1ccccc1
InChIInChI=1S/2C12H9FO.C10H15.ClH.Ti/c2*13-10-6-7-12(14)11(8-10)9-4-2-1-3-5-9;1-6-7(2)9(4)10(5)8(6)3;;/h2*1-8,14H;1-5H3;1H;/q;;-1;;+2/p-1
InChIKeyOHVXDYVOZBEZNS-UHFFFAOYSA-M
XLogP10.03
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.95
LogP ≤ 510.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

dichlorotitanium;4-fluoro-2-phenylphenol;1,2,3,5,5-pentamethylcyclopenta-1,3-diene
CID 86612917
1,1'-biphenyl;chromium;1,2,3,4,5-pentamethylcyclopenta-1,3-diene
CID 11986587
4-fluoro-1-methyl-2-phenylbenzene
CID 21350138
1,3-diphenylbenzene;iridium;1,2,3,4,5-pentamethylcyclopenta-1,3-diene
CID 11985186
dichlorotitanium;1,2,3,4,5-pentamethylcyclopenta-1,3-diene;1-phenylnaphthalen-2-ol
CID 131729290
2-(2,5-difluorophenyl)phenol
CID 53218546
4-(4-hydroxy-3-phenylphenyl)-2-methylphenol
CID 139534984
2-chloro-4-(5-fluoro-2-hydroxyphenyl)benzoic acid
CID 53225722
2,3-dimethyl-4-phenylphenol
CID 57091246
5-fluoro-2-(2-hydroxyphenyl)phenol
CID 53218535
4-[1-(4-hydroxy-3-phenylphenyl)-1-(2-methylphenyl)ethyl]-2-phenylphenol
CID 21277070
4-[1-(4-hydroxy-3-phenylphenyl)ethyl]-2-phenylphenol
CID 22492717

Frequently Asked Questions

What is the IUPAC name of chlorotitanium(1+);bis(4-fluoro-2-phenylphenol);1,2,3,4,5-pentamethylcyclopenta-1,3-diene?
The IUPAC name of chlorotitanium(1+);bis(4-fluoro-2-phenylphenol);1,2,3,4,5-pentamethylcyclopenta-1,3-diene (CID 141253005) is chlorotitanium(1+);bis(4-fluoro-2-phenylphenol);1,2,3,4,5-pentamethylcyclopenta-1,3-diene.
What is the SMILES notation for chlorotitanium(1+);bis(4-fluoro-2-phenylphenol);1,2,3,4,5-pentamethylcyclopenta-1,3-diene?
The canonical SMILES for chlorotitanium(1+);bis(4-fluoro-2-phenylphenol);1,2,3,4,5-pentamethylcyclopenta-1,3-diene is Cc1c(C)c(C)[c-](C)c1C.Cl[Ti+].Oc1ccc(F)cc1-c1ccccc1.Oc1ccc(F)cc1-c1ccccc1.
What is the InChIKey of chlorotitanium(1+);bis(4-fluoro-2-phenylphenol);1,2,3,4,5-pentamethylcyclopenta-1,3-diene?
The InChIKey is OHVXDYVOZBEZNS-UHFFFAOYSA-M. The full InChI is InChI=1S/2C12H9FO.C10H15.ClH.Ti/c2*13-10-6-7-12(14)11(8-10)9-4-2-1-3-5-9;1-6-7(2)9(4)10(5)8(6)3;;/h2*1-8,14H;1-5H3;1H;/q;;-1;;+2/p-1.
What are the key properties of chlorotitanium(1+);bis(4-fluoro-2-phenylphenol);1,2,3,4,5-pentamethylcyclopenta-1,3-diene?
chlorotitanium(1+);bis(4-fluoro-2-phenylphenol);1,2,3,4,5-pentamethylcyclopenta-1,3-diene has a molecular weight of 594.95 g/mol, XLogP of 10.03, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chlorotitanium(1+);bis(4-fluoro-2-phenylphenol);1,2,3,4,5-pentamethylcyclopenta-1,3-diene is sourced from PubChem (CID 141253005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).