benzhydrylidenetitanium(1+);2-tert-butylcyclopenta-1,3-diene;3,5-dimethylphenol;dihydrochloride

C30H35Cl2OTi — CID 87146046

IUPACbenzhydrylidenetitanium(1+);2-tert-butylcyclopenta-1,3-diene;3,5-dimethylphenol;dihydrochloride
SMILESCC(C)(C)C1=[C-]CC=C1.Cc1cc(C)cc(O)c1.Cl.Cl.[Ti+]=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C13H10.C9H13.C8H10O.2ClH.Ti/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-9(2,3)8-6-4-5-7-8;1-6-3-7(2)5-8(9)4-6;;;/h1-10H;4,6H,5H2,1-3H3;3-5,9H,1-2H3;2*1H;/q;-1;;;;+1
InChIKeyIEXVFUQYZDXBSZ-UHFFFAOYSA-N
MW530.38 g/mol
LogP8.38
Rot. Bonds2

About benzhydrylidenetitanium(1+);2-tert-butylcyclopenta-1,3-diene;3,5-dimethylphenol;dihydrochloride

benzhydrylidenetitanium(1+);2-tert-butylcyclopenta-1,3-diene;3,5-dimethylphenol;dihydrochloride (PubChem CID 87146046) has the molecular formula C30H35Cl2OTi and a molecular weight of 530.38 g/mol. Its IUPAC name is benzhydrylidenetitanium(1+);2-tert-butylcyclopenta-1,3-diene;3,5-dimethylphenol;dihydrochloride.

Molecular Properties

Compound Namebenzhydrylidenetitanium(1+);2-tert-butylcyclopenta-1,3-diene;3,5-dimethylphenol;dihydrochloride
PubChem CID87146046
Molecular FormulaC30H35Cl2OTi
Molecular Weight530.38 g/mol
Exact Mass529.15
IUPAC Namebenzhydrylidenetitanium(1+);2-tert-butylcyclopenta-1,3-diene;3,5-dimethylphenol;dihydrochloride
SMILESCC(C)(C)C1=[C-]CC=C1.Cc1cc(C)cc(O)c1.Cl.Cl.[Ti+]=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C13H10.C9H13.C8H10O.2ClH.Ti/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-9(2,3)8-6-4-5-7-8;1-6-3-7(2)5-8(9)4-6;;;/h1-10H;4,6H,5H2,1-3H3;3-5,9H,1-2H3;2*1H;/q;-1;;;;+1
InChIKeyIEXVFUQYZDXBSZ-UHFFFAOYSA-N
XLogP8.38
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.38
LogP ≤ 58.38
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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Frequently Asked Questions

What is the IUPAC name of benzhydrylidenetitanium(1+);2-tert-butylcyclopenta-1,3-diene;3,5-dimethylphenol;dihydrochloride?
The IUPAC name of benzhydrylidenetitanium(1+);2-tert-butylcyclopenta-1,3-diene;3,5-dimethylphenol;dihydrochloride (CID 87146046) is benzhydrylidenetitanium(1+);2-tert-butylcyclopenta-1,3-diene;3,5-dimethylphenol;dihydrochloride.
What is the SMILES notation for benzhydrylidenetitanium(1+);2-tert-butylcyclopenta-1,3-diene;3,5-dimethylphenol;dihydrochloride?
The canonical SMILES for benzhydrylidenetitanium(1+);2-tert-butylcyclopenta-1,3-diene;3,5-dimethylphenol;dihydrochloride is CC(C)(C)C1=[C-]CC=C1.Cc1cc(C)cc(O)c1.Cl.Cl.[Ti+]=C(c1ccccc1)c1ccccc1.
What is the InChIKey of benzhydrylidenetitanium(1+);2-tert-butylcyclopenta-1,3-diene;3,5-dimethylphenol;dihydrochloride?
The InChIKey is IEXVFUQYZDXBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10.C9H13.C8H10O.2ClH.Ti/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-9(2,3)8-6-4-5-7-8;1-6-3-7(2)5-8(9)4-6;;;/h1-10H;4,6H,5H2,1-3H3;3-5,9H,1-2H3;2*1H;/q;-1;;;;+1.
What are the key properties of benzhydrylidenetitanium(1+);2-tert-butylcyclopenta-1,3-diene;3,5-dimethylphenol;dihydrochloride?
benzhydrylidenetitanium(1+);2-tert-butylcyclopenta-1,3-diene;3,5-dimethylphenol;dihydrochloride has a molecular weight of 530.38 g/mol, XLogP of 8.38, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydrylidenetitanium(1+);2-tert-butylcyclopenta-1,3-diene;3,5-dimethylphenol;dihydrochloride is sourced from PubChem (CID 87146046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).