azanide;9-butan-2-yl-9H-fluorene;dichlorotitanium;methanidylbenzene

C24H26Cl2NTi-3 — CID 87492465

IUPACazanide;9-butan-2-yl-9H-fluorene;dichlorotitanium;methanidylbenzene
SMILESCl[Ti]Cl.[CH2-]C(CC)C1c2ccccc2-c2ccccc21.[CH2-]c1ccccc1.[NH2-]
InChIInChI=1S/C17H17.C7H7.2ClH.H2N.Ti/c1-3-12(2)17-15-10-6-4-8-13(15)14-9-5-7-11-16(14)17;1-7-5-3-2-4-6-7;;;;/h4-12,17H,2-3H2,1H3;2-6H,1H2;2*1H;1H2;/q2*-1;;;-1;+2/p-2
InChIKeyOWAOONCRDOBEIC-UHFFFAOYSA-L
MW447.25 g/mol
LogP8.62
Rot. Bonds2

About azanide;9-butan-2-yl-9H-fluorene;dichlorotitanium;methanidylbenzene

azanide;9-butan-2-yl-9H-fluorene;dichlorotitanium;methanidylbenzene (PubChem CID 87492465) has the molecular formula C24H26Cl2NTi-3 and a molecular weight of 447.25 g/mol. Its IUPAC name is azanide;9-butan-2-yl-9H-fluorene;dichlorotitanium;methanidylbenzene.

Molecular Properties

Compound Nameazanide;9-butan-2-yl-9H-fluorene;dichlorotitanium;methanidylbenzene
PubChem CID87492465
Molecular FormulaC24H26Cl2NTi-3
Molecular Weight447.25 g/mol
Exact Mass446.09
IUPAC Nameazanide;9-butan-2-yl-9H-fluorene;dichlorotitanium;methanidylbenzene
SMILESCl[Ti]Cl.[CH2-]C(CC)C1c2ccccc2-c2ccccc21.[CH2-]c1ccccc1.[NH2-]
InChIInChI=1S/C17H17.C7H7.2ClH.H2N.Ti/c1-3-12(2)17-15-10-6-4-8-13(15)14-9-5-7-11-16(14)17;1-7-5-3-2-4-6-7;;;;/h4-12,17H,2-3H2,1H3;2-6H,1H2;2*1H;1H2;/q2*-1;;;-1;+2/p-2
InChIKeyOWAOONCRDOBEIC-UHFFFAOYSA-L
XLogP8.62
TPSA33.50 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.25
LogP ≤ 58.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 azanide;9-butan-2-yl-9H-fluorene;dichlorotitanium;methanidylbenzene?
The IUPAC name of azanide;9-butan-2-yl-9H-fluorene;dichlorotitanium;methanidylbenzene (CID 87492465) is azanide;9-butan-2-yl-9H-fluorene;dichlorotitanium;methanidylbenzene.
What is the SMILES notation for azanide;9-butan-2-yl-9H-fluorene;dichlorotitanium;methanidylbenzene?
The canonical SMILES for azanide;9-butan-2-yl-9H-fluorene;dichlorotitanium;methanidylbenzene is Cl[Ti]Cl.[CH2-]C(CC)C1c2ccccc2-c2ccccc21.[CH2-]c1ccccc1.[NH2-].
What is the InChIKey of azanide;9-butan-2-yl-9H-fluorene;dichlorotitanium;methanidylbenzene?
The InChIKey is OWAOONCRDOBEIC-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H17.C7H7.2ClH.H2N.Ti/c1-3-12(2)17-15-10-6-4-8-13(15)14-9-5-7-11-16(14)17;1-7-5-3-2-4-6-7;;;;/h4-12,17H,2-3H2,1H3;2-6H,1H2;2*1H;1H2;/q2*-1;;;-1;+2/p-2.
What are the key properties of azanide;9-butan-2-yl-9H-fluorene;dichlorotitanium;methanidylbenzene?
azanide;9-butan-2-yl-9H-fluorene;dichlorotitanium;methanidylbenzene has a molecular weight of 447.25 g/mol, XLogP of 8.62, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for azanide;9-butan-2-yl-9H-fluorene;dichlorotitanium;methanidylbenzene is sourced from PubChem (CID 87492465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).