bis(1-adamantyl-(1-adamantyldiazenyl)azanide);dichlorotitanium

C40H60Cl2N6Ti-2 — CID 58636381

IUPACbis(1-adamantyl-(1-adamantyldiazenyl)azanide);dichlorotitanium
SMILESC1C2CC3CC1CC(/N=N/[N-]C14CC5CC(CC(C5)C1)C4)(C2)C3.C1C2CC3CC1CC(/N=N/[N-]C14CC5CC(CC(C5)C1)C4)(C2)C3.Cl[Ti]Cl
InChIInChI=1S/2C20H30N3.2ClH.Ti/c2*1-13-2-15-3-14(1)8-19(7-13,9-15)21-23-22-20-10-16-4-17(11-20)6-18(5-16)12-20;;;/h2*13-18H,1-12H2;2*1H;/q2*-1;;;+2/p-2
InChIKeyLACZNSQVDACIJZ-UHFFFAOYSA-L
MW743.73 g/mol
LogP12.71
Rot. Bonds6

About bis(1-adamantyl-(1-adamantyldiazenyl)azanide);dichlorotitanium

bis(1-adamantyl-(1-adamantyldiazenyl)azanide);dichlorotitanium (PubChem CID 58636381) has the molecular formula C40H60Cl2N6Ti-2 and a molecular weight of 743.73 g/mol. Its IUPAC name is bis(1-adamantyl-(1-adamantyldiazenyl)azanide);dichlorotitanium.

Molecular Properties

Compound Namebis(1-adamantyl-(1-adamantyldiazenyl)azanide);dichlorotitanium
PubChem CID58636381
Molecular FormulaC40H60Cl2N6Ti-2
Molecular Weight743.73 g/mol
Exact Mass742.37
IUPAC Namebis(1-adamantyl-(1-adamantyldiazenyl)azanide);dichlorotitanium
SMILESC1C2CC3CC1CC(/N=N/[N-]C14CC5CC(CC(C5)C1)C4)(C2)C3.C1C2CC3CC1CC(/N=N/[N-]C14CC5CC(CC(C5)C1)C4)(C2)C3.Cl[Ti]Cl
InChIInChI=1S/2C20H30N3.2ClH.Ti/c2*1-13-2-15-3-14(1)8-19(7-13,9-15)21-23-22-20-10-16-4-17(11-20)6-18(5-16)12-20;;;/h2*13-18H,1-12H2;2*1H;/q2*-1;;;+2/p-2
InChIKeyLACZNSQVDACIJZ-UHFFFAOYSA-L
XLogP12.71
TPSA77.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.73
LogP ≤ 512.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(1-adamantyl-(1-adamantyldiazenyl)azanide);dichlorotitanium?
The IUPAC name of bis(1-adamantyl-(1-adamantyldiazenyl)azanide);dichlorotitanium (CID 58636381) is bis(1-adamantyl-(1-adamantyldiazenyl)azanide);dichlorotitanium.
What is the SMILES notation for bis(1-adamantyl-(1-adamantyldiazenyl)azanide);dichlorotitanium?
The canonical SMILES for bis(1-adamantyl-(1-adamantyldiazenyl)azanide);dichlorotitanium is C1C2CC3CC1CC(/N=N/[N-]C14CC5CC(CC(C5)C1)C4)(C2)C3.C1C2CC3CC1CC(/N=N/[N-]C14CC5CC(CC(C5)C1)C4)(C2)C3.Cl[Ti]Cl.
What is the InChIKey of bis(1-adamantyl-(1-adamantyldiazenyl)azanide);dichlorotitanium?
The InChIKey is LACZNSQVDACIJZ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C20H30N3.2ClH.Ti/c2*1-13-2-15-3-14(1)8-19(7-13,9-15)21-23-22-20-10-16-4-17(11-20)6-18(5-16)12-20;;;/h2*13-18H,1-12H2;2*1H;/q2*-1;;;+2/p-2.
What are the key properties of bis(1-adamantyl-(1-adamantyldiazenyl)azanide);dichlorotitanium?
bis(1-adamantyl-(1-adamantyldiazenyl)azanide);dichlorotitanium has a molecular weight of 743.73 g/mol, XLogP of 12.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-adamantyl-(1-adamantyldiazenyl)azanide);dichlorotitanium is sourced from PubChem (CID 58636381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).