N,N-dibenzyl-2,4,4-trichloro-7,11-dioxa-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphaspiro[5.5]undeca-1,3,5-trien-2-amine

C17H20Cl3N4O2P3 — CID 101420044

About N,N-dibenzyl-2,4,4-trichloro-7,11-dioxa-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphaspiro[5.5]undeca-1,3,5-trien-2-amine

N,N-dibenzyl-2,4,4-trichloro-7,11-dioxa-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphaspiro[5.5]undeca-1,3,5-trien-2-amine (PubChem CID 101420044) has the molecular formula C17H20Cl3N4O2P3 and a molecular weight of 511.65 g/mol. Its IUPAC name is N,N-dibenzyl-2,4,4-trichloro-7,11-dioxa-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphaspiro[5.5]undeca-1,3,5-trien-2-amine.

Molecular Properties

• Compound Name: N,N-dibenzyl-2,4,4-trichloro-7,11-dioxa-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphaspiro[5.5]undeca-1,3,5-trien-2-amine
• PubChem CID: 101420044
• Molecular Formula: C17H20Cl3N4O2P3
• Molecular Weight: 511.65 g/mol
• Exact Mass: 509.99
• IUPAC Name: N,N-dibenzyl-2,4,4-trichloro-7,11-dioxa-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphaspiro[5.5]undeca-1,3,5-trien-2-amine
• SMILES: ClP1(Cl)=NP(Cl)(N(Cc2ccccc2)Cc2ccccc2)=NP2(=N1)OCCCO2
• InChI: InChI=1S/C17H20Cl3N4O2P3/c18-27(19)21-28(20,23-29(22-27)25-12-7-13-26-29)24(14-16-8-3-1-4-9-16)15-17-10-5-2-6-11-17/h1-6,8-11H,7,12-15H2
• InChIKey: WMZSLASYQDURHY-UHFFFAOYSA-N
• XLogP: 8.69
• TPSA: 58.78 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.65
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-dibenzyl-2,4,4-trichloro-7,11-dioxa-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphaspiro[5.5]undeca-1,3,5-trien-2-amine?

The IUPAC name of N,N-dibenzyl-2,4,4-trichloro-7,11-dioxa-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphaspiro[5.5]undeca-1,3,5-trien-2-amine (CID 101420044) is N,N-dibenzyl-2,4,4-trichloro-7,11-dioxa-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphaspiro[5.5]undeca-1,3,5-trien-2-amine.

What is the SMILES notation for N,N-dibenzyl-2,4,4-trichloro-7,11-dioxa-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphaspiro[5.5]undeca-1,3,5-trien-2-amine?

The canonical SMILES for N,N-dibenzyl-2,4,4-trichloro-7,11-dioxa-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphaspiro[5.5]undeca-1,3,5-trien-2-amine is ClP1(Cl)=NP(Cl)(N(Cc2ccccc2)Cc2ccccc2)=NP2(=N1)OCCCO2.

What is the InChIKey of N,N-dibenzyl-2,4,4-trichloro-7,11-dioxa-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphaspiro[5.5]undeca-1,3,5-trien-2-amine?

The InChIKey is WMZSLASYQDURHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20Cl3N4O2P3/c18-27(19)21-28(20,23-29(22-27)25-12-7-13-26-29)24(14-16-8-3-1-4-9-16)15-17-10-5-2-6-11-17/h1-6,8-11H,7,12-15H2.

What are the key properties of N,N-dibenzyl-2,4,4-trichloro-7,11-dioxa-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphaspiro[5.5]undeca-1,3,5-trien-2-amine?

N,N-dibenzyl-2,4,4-trichloro-7,11-dioxa-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphaspiro[5.5]undeca-1,3,5-trien-2-amine has a molecular weight of 511.65 g/mol, XLogP of 8.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dibenzyl-2,4,4-trichloro-7,11-dioxa-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphaspiro[5.5]undeca-1,3,5-trien-2-amine is sourced from PubChem (CID 101420044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).