benzhydrylidenetitanium(2+);benzoylazanide;9H-fluoren-9-ide;dichloride

C33H25Cl2NOTi-2 — CID 87326586

IUPACbenzhydrylidenetitanium(2+);benzoylazanide;9H-fluoren-9-ide;dichloride
SMILES[Cl-].[Cl-].[NH-]C(=O)c1ccccc1.[Ti+2]=C(c1ccccc1)c1ccccc1.c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/C13H9.C13H10.C7H7NO.2ClH.Ti/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;8-7(9)6-4-2-1-3-5-6;;;/h1-9H;1-10H;1-5H,(H2,8,9);2*1H;/q-1;;;;;+2/p-3
InChIKeyPKPCONYSLLLZAY-UHFFFAOYSA-K
MW570.34 g/mol
LogP2.40
Rot. Bonds3

About benzhydrylidenetitanium(2+);benzoylazanide;9H-fluoren-9-ide;dichloride

benzhydrylidenetitanium(2+);benzoylazanide;9H-fluoren-9-ide;dichloride (PubChem CID 87326586) has the molecular formula C33H25Cl2NOTi-2 and a molecular weight of 570.34 g/mol. Its IUPAC name is benzhydrylidenetitanium(2+);benzoylazanide;9H-fluoren-9-ide;dichloride.

Molecular Properties

Compound Namebenzhydrylidenetitanium(2+);benzoylazanide;9H-fluoren-9-ide;dichloride
PubChem CID87326586
Molecular FormulaC33H25Cl2NOTi-2
Molecular Weight570.34 g/mol
Exact Mass569.08
IUPAC Namebenzhydrylidenetitanium(2+);benzoylazanide;9H-fluoren-9-ide;dichloride
SMILES[Cl-].[Cl-].[NH-]C(=O)c1ccccc1.[Ti+2]=C(c1ccccc1)c1ccccc1.c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/C13H9.C13H10.C7H7NO.2ClH.Ti/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;8-7(9)6-4-2-1-3-5-6;;;/h1-9H;1-10H;1-5H,(H2,8,9);2*1H;/q-1;;;;;+2/p-3
InChIKeyPKPCONYSLLLZAY-UHFFFAOYSA-K
XLogP2.40
TPSA40.87 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.34
LogP ≤ 52.40
H-Bond Donors ≤ 50
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(2+);benzoylazanide;9H-fluoren-9-ide;dichloride?
The IUPAC name of benzhydrylidenetitanium(2+);benzoylazanide;9H-fluoren-9-ide;dichloride (CID 87326586) is benzhydrylidenetitanium(2+);benzoylazanide;9H-fluoren-9-ide;dichloride.
What is the SMILES notation for benzhydrylidenetitanium(2+);benzoylazanide;9H-fluoren-9-ide;dichloride?
The canonical SMILES for benzhydrylidenetitanium(2+);benzoylazanide;9H-fluoren-9-ide;dichloride is [Cl-].[Cl-].[NH-]C(=O)c1ccccc1.[Ti+2]=C(c1ccccc1)c1ccccc1.c1ccc2c(c1)[cH-]c1ccccc12.
What is the InChIKey of benzhydrylidenetitanium(2+);benzoylazanide;9H-fluoren-9-ide;dichloride?
The InChIKey is PKPCONYSLLLZAY-UHFFFAOYSA-K. The full InChI is InChI=1S/C13H9.C13H10.C7H7NO.2ClH.Ti/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;8-7(9)6-4-2-1-3-5-6;;;/h1-9H;1-10H;1-5H,(H2,8,9);2*1H;/q-1;;;;;+2/p-3.
What are the key properties of benzhydrylidenetitanium(2+);benzoylazanide;9H-fluoren-9-ide;dichloride?
benzhydrylidenetitanium(2+);benzoylazanide;9H-fluoren-9-ide;dichloride has a molecular weight of 570.34 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydrylidenetitanium(2+);benzoylazanide;9H-fluoren-9-ide;dichloride is sourced from PubChem (CID 87326586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).