1,3-dimethyl-6,6,8,8-tetraphenyl-1,3,5,7,9-pentaza-4λ5,6λ5,8λ5-triphosphaspiro[3.5]nona-4,6,8-trien-2-one

C27H26N5OP3 — CID 23419347

About 1,3-dimethyl-6,6,8,8-tetraphenyl-1,3,5,7,9-pentaza-4λ5,6λ5,8λ5-triphosphaspiro[3.5]nona-4,6,8-trien-2-one

1,3-dimethyl-6,6,8,8-tetraphenyl-1,3,5,7,9-pentaza-4λ5,6λ5,8λ5-triphosphaspiro[3.5]nona-4,6,8-trien-2-one (PubChem CID 23419347) has the molecular formula C27H26N5OP3 and a molecular weight of 529.46 g/mol. Its IUPAC name is 1,3-dimethyl-6,6,8,8-tetraphenyl-1,3,5,7,9-pentaza-4λ5,6λ5,8λ5-triphosphaspiro[3.5]nona-4,6,8-trien-2-one.

Molecular Properties

• Compound Name: 1,3-dimethyl-6,6,8,8-tetraphenyl-1,3,5,7,9-pentaza-4λ5,6λ5,8λ5-triphosphaspiro[3.5]nona-4,6,8-trien-2-one
• PubChem CID: 23419347
• Molecular Formula: C27H26N5OP3
• Molecular Weight: 529.46 g/mol
• Exact Mass: 529.14
• IUPAC Name: 1,3-dimethyl-6,6,8,8-tetraphenyl-1,3,5,7,9-pentaza-4λ5,6λ5,8λ5-triphosphaspiro[3.5]nona-4,6,8-trien-2-one
• SMILES: CN1C(=O)N(C)P12=NP(c1ccccc1)(c1ccccc1)=NP(c1ccccc1)(c1ccccc1)=N2
• InChI: InChI=1S/C27H26N5OP3/c1-31-27(33)32(2)36(31)29-34(23-15-7-3-8-16-23,24-17-9-4-10-18-24)28-35(30-36,25-19-11-5-12-20-25)26-21-13-6-14-22-26/h3-22H,1-2H3
• InChIKey: MGDKJNAUTYMNJK-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 60.63 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.46
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-6,6,8,8-tetraphenyl-1,3,5,7,9-pentaza-4λ5,6λ5,8λ5-triphosphaspiro[3.5]nona-4,6,8-trien-2-one?

The IUPAC name of 1,3-dimethyl-6,6,8,8-tetraphenyl-1,3,5,7,9-pentaza-4λ5,6λ5,8λ5-triphosphaspiro[3.5]nona-4,6,8-trien-2-one (CID 23419347) is 1,3-dimethyl-6,6,8,8-tetraphenyl-1,3,5,7,9-pentaza-4λ5,6λ5,8λ5-triphosphaspiro[3.5]nona-4,6,8-trien-2-one.

What is the SMILES notation for 1,3-dimethyl-6,6,8,8-tetraphenyl-1,3,5,7,9-pentaza-4λ5,6λ5,8λ5-triphosphaspiro[3.5]nona-4,6,8-trien-2-one?

The canonical SMILES for 1,3-dimethyl-6,6,8,8-tetraphenyl-1,3,5,7,9-pentaza-4λ5,6λ5,8λ5-triphosphaspiro[3.5]nona-4,6,8-trien-2-one is CN1C(=O)N(C)P12=NP(c1ccccc1)(c1ccccc1)=NP(c1ccccc1)(c1ccccc1)=N2.

What is the InChIKey of 1,3-dimethyl-6,6,8,8-tetraphenyl-1,3,5,7,9-pentaza-4λ5,6λ5,8λ5-triphosphaspiro[3.5]nona-4,6,8-trien-2-one?

The InChIKey is MGDKJNAUTYMNJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N5OP3/c1-31-27(33)32(2)36(31)29-34(23-15-7-3-8-16-23,24-17-9-4-10-18-24)28-35(30-36,25-19-11-5-12-20-25)26-21-13-6-14-22-26/h3-22H,1-2H3.

What are the key properties of 1,3-dimethyl-6,6,8,8-tetraphenyl-1,3,5,7,9-pentaza-4λ5,6λ5,8λ5-triphosphaspiro[3.5]nona-4,6,8-trien-2-one?

1,3-dimethyl-6,6,8,8-tetraphenyl-1,3,5,7,9-pentaza-4λ5,6λ5,8λ5-triphosphaspiro[3.5]nona-4,6,8-trien-2-one has a molecular weight of 529.46 g/mol, XLogP of 6.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-dimethyl-6,6,8,8-tetraphenyl-1,3,5,7,9-pentaza-4λ5,6λ5,8λ5-triphosphaspiro[3.5]nona-4,6,8-trien-2-one is sourced from PubChem (CID 23419347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).