CID 87865557

C21H28BCl2NTi-3 — CID 87865557

IUPAC—
SMILESCC(C)(C)[NH-].Cc1[cH-]c2ccccc2c1C.Cl.Cl.[B]=[Ti].[c-]1ccccc1
InChIInChI=1S/C11H11.C6H5.C4H10N.B.2ClH.Ti/c1-8-7-10-5-3-4-6-11(10)9(8)2;1-2-4-6-5-3-1;1-4(2,3)5;;;;/h3-7H,1-2H3;1-5H;5H,1-3H3;;2*1H;/q3*-1;;;;
InChIKeyJCJOVAUNRKEJOS-UHFFFAOYSA-N
MW424.05 g/mol
LogP6.96
Rot. Bonds

About CID 87865557

CID 87865557 (PubChem CID 87865557) has the molecular formula C21H28BCl2NTi-3 and a molecular weight of 424.05 g/mol.

Molecular Properties

Compound NameCID 87865557
PubChem CID87865557
Molecular FormulaC21H28BCl2NTi-3
Molecular Weight424.05 g/mol
Exact Mass423.12
IUPAC Name—
SMILESCC(C)(C)[NH-].Cc1[cH-]c2ccccc2c1C.Cl.Cl.[B]=[Ti].[c-]1ccccc1
InChIInChI=1S/C11H11.C6H5.C4H10N.B.2ClH.Ti/c1-8-7-10-5-3-4-6-11(10)9(8)2;1-2-4-6-5-3-1;1-4(2,3)5;;;;/h3-7H,1-2H3;1-5H;5H,1-3H3;;2*1H;/q3*-1;;;;
InChIKeyJCJOVAUNRKEJOS-UHFFFAOYSA-N
XLogP6.96
TPSA23.80 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.05
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 87865557?
The IUPAC name of CID 87865557 (CID 87865557) is not available.
What is the SMILES notation for CID 87865557?
The canonical SMILES for CID 87865557 is CC(C)(C)[NH-].Cc1[cH-]c2ccccc2c1C.Cl.Cl.[B]=[Ti].[c-]1ccccc1.
What is the InChIKey of CID 87865557?
The InChIKey is JCJOVAUNRKEJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11.C6H5.C4H10N.B.2ClH.Ti/c1-8-7-10-5-3-4-6-11(10)9(8)2;1-2-4-6-5-3-1;1-4(2,3)5;;;;/h3-7H,1-2H3;1-5H;5H,1-3H3;;2*1H;/q3*-1;;;;.
What are the key properties of CID 87865557?
CID 87865557 has a molecular weight of 424.05 g/mol, XLogP of 6.96, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87865557 is sourced from PubChem (CID 87865557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).