carbanide;cyclopenta-1,3-diene;dichlorotitanium;phenol

C16H26Cl2OTi-6 — CID 175353049

IUPACcarbanide;cyclopenta-1,3-diene;dichlorotitanium;phenol
SMILESCl[Ti]Cl.Oc1ccccc1.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].c1cc[cH-]c1
InChIInChI=1S/C6H6O.C5H5.5CH3.2ClH.Ti/c7-6-4-2-1-3-5-6;1-2-4-5-3-1;;;;;;;;/h1-5,7H;1-5H;5*1H3;2*1H;/q;6*-1;;;+2/p-2
InChIKeyJQDXPPKJBDQBRC-UHFFFAOYSA-L
MW353.16 g/mol
LogP6.43
Rot. Bonds

About carbanide;cyclopenta-1,3-diene;dichlorotitanium;phenol

carbanide;cyclopenta-1,3-diene;dichlorotitanium;phenol (PubChem CID 175353049) has the molecular formula C16H26Cl2OTi-6 and a molecular weight of 353.16 g/mol. Its IUPAC name is carbanide;cyclopenta-1,3-diene;dichlorotitanium;phenol.

Molecular Properties

Compound Namecarbanide;cyclopenta-1,3-diene;dichlorotitanium;phenol
PubChem CID175353049
Molecular FormulaC16H26Cl2OTi-6
Molecular Weight353.16 g/mol
Exact Mass352.09
IUPAC Namecarbanide;cyclopenta-1,3-diene;dichlorotitanium;phenol
SMILESCl[Ti]Cl.Oc1ccccc1.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].c1cc[cH-]c1
InChIInChI=1S/C6H6O.C5H5.5CH3.2ClH.Ti/c7-6-4-2-1-3-5-6;1-2-4-5-3-1;;;;;;;;/h1-5,7H;1-5H;5*1H3;2*1H;/q;6*-1;;;+2/p-2
InChIKeyJQDXPPKJBDQBRC-UHFFFAOYSA-L
XLogP6.43
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.16
LogP ≤ 56.43
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

bis(cyclopenta-1,3-diene);iron(2+);phenol
CID 173093815
cyclopenta-1,3-diene;dichlorotitanium;naphthalen-2-ol
CID 156699772
carbanide;phenol;zirconium(2+)
CID 19956490
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CID 19956495
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CID 174898371
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CID 159093398
CID 159904044
CID 159904044
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CID 19023057
phenol;tantalum
CID 19915613
phenol;phosphane
CID 159689182
molybdenum;phenol
CID 154246724
argon;phenol
CID 159678450

Frequently Asked Questions

What is the IUPAC name of carbanide;cyclopenta-1,3-diene;dichlorotitanium;phenol?
The IUPAC name of carbanide;cyclopenta-1,3-diene;dichlorotitanium;phenol (CID 175353049) is carbanide;cyclopenta-1,3-diene;dichlorotitanium;phenol.
What is the SMILES notation for carbanide;cyclopenta-1,3-diene;dichlorotitanium;phenol?
The canonical SMILES for carbanide;cyclopenta-1,3-diene;dichlorotitanium;phenol is Cl[Ti]Cl.Oc1ccccc1.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].c1cc[cH-]c1.
What is the InChIKey of carbanide;cyclopenta-1,3-diene;dichlorotitanium;phenol?
The InChIKey is JQDXPPKJBDQBRC-UHFFFAOYSA-L. The full InChI is InChI=1S/C6H6O.C5H5.5CH3.2ClH.Ti/c7-6-4-2-1-3-5-6;1-2-4-5-3-1;;;;;;;;/h1-5,7H;1-5H;5*1H3;2*1H;/q;6*-1;;;+2/p-2.
What are the key properties of carbanide;cyclopenta-1,3-diene;dichlorotitanium;phenol?
carbanide;cyclopenta-1,3-diene;dichlorotitanium;phenol has a molecular weight of 353.16 g/mol, XLogP of 6.43, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;cyclopenta-1,3-diene;dichlorotitanium;phenol is sourced from PubChem (CID 175353049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).