11-benzyl-6,7-dichloro-4-methyl-7-phenyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane

C26H36Cl2N4 — CID 68999696

IUPAC11-benzyl-6,7-dichloro-4-methyl-7-phenyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane
SMILESCN1CCN2CCCN(Cc3ccccc3)CCN(CC2)C(Cl)(c2ccccc2)C(Cl)C1
InChIInChI=1S/C26H36Cl2N4/c1-29-15-16-30-13-8-14-31(21-23-9-4-2-5-10-23)18-20-32(19-17-30)26(28,25(27)22-29)24-11-6-3-7-12-24/h2-7,9-12,25H,8,13-22H2,1H3
InChIKeyIEOWHYYAEWZKPL-UHFFFAOYSA-N
MW475.51 g/mol
LogP4.14
Rot. Bonds3

About 11-benzyl-6,7-dichloro-4-methyl-7-phenyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane

11-benzyl-6,7-dichloro-4-methyl-7-phenyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane (PubChem CID 68999696) has the molecular formula C26H36Cl2N4 and a molecular weight of 475.51 g/mol. Its IUPAC name is 11-benzyl-6,7-dichloro-4-methyl-7-phenyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane.

Molecular Properties

Compound Name11-benzyl-6,7-dichloro-4-methyl-7-phenyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane
PubChem CID68999696
Molecular FormulaC26H36Cl2N4
Molecular Weight475.51 g/mol
Exact Mass474.23
IUPAC Name11-benzyl-6,7-dichloro-4-methyl-7-phenyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane
SMILESCN1CCN2CCCN(Cc3ccccc3)CCN(CC2)C(Cl)(c2ccccc2)C(Cl)C1
InChIInChI=1S/C26H36Cl2N4/c1-29-15-16-30-13-8-14-31(21-23-9-4-2-5-10-23)18-20-32(19-17-30)26(28,25(27)22-29)24-11-6-3-7-12-24/h2-7,9-12,25H,8,13-22H2,1H3
InChIKeyIEOWHYYAEWZKPL-UHFFFAOYSA-N
XLogP4.14
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.51
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 11-benzyl-6,7-dichloro-4-methyl-7-phenyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane?
The IUPAC name of 11-benzyl-6,7-dichloro-4-methyl-7-phenyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane (CID 68999696) is 11-benzyl-6,7-dichloro-4-methyl-7-phenyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane.
What is the SMILES notation for 11-benzyl-6,7-dichloro-4-methyl-7-phenyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane?
The canonical SMILES for 11-benzyl-6,7-dichloro-4-methyl-7-phenyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane is CN1CCN2CCCN(Cc3ccccc3)CCN(CC2)C(Cl)(c2ccccc2)C(Cl)C1.
What is the InChIKey of 11-benzyl-6,7-dichloro-4-methyl-7-phenyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane?
The InChIKey is IEOWHYYAEWZKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36Cl2N4/c1-29-15-16-30-13-8-14-31(21-23-9-4-2-5-10-23)18-20-32(19-17-30)26(28,25(27)22-29)24-11-6-3-7-12-24/h2-7,9-12,25H,8,13-22H2,1H3.
What are the key properties of 11-benzyl-6,7-dichloro-4-methyl-7-phenyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane?
11-benzyl-6,7-dichloro-4-methyl-7-phenyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane has a molecular weight of 475.51 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-benzyl-6,7-dichloro-4-methyl-7-phenyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane is sourced from PubChem (CID 68999696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).