2,4,6-trichloro-1,3,5-tris[2,6-di(propan-2-yl)phenyl]-1,3,5,2,4,6-triazatriphosphinane-2,4,6-triium

C36H54Cl3N3P3+3 — CID 101370288

About 2,4,6-trichloro-1,3,5-tris[2,6-di(propan-2-yl)phenyl]-1,3,5,2,4,6-triazatriphosphinane-2,4,6-triium

2,4,6-trichloro-1,3,5-tris[2,6-di(propan-2-yl)phenyl]-1,3,5,2,4,6-triazatriphosphinane-2,4,6-triium (PubChem CID 101370288) has the molecular formula C36H54Cl3N3P3+3 and a molecular weight of 728.13 g/mol. Its IUPAC name is 2,4,6-trichloro-1,3,5-tris[2,6-di(propan-2-yl)phenyl]-1,3,5,2,4,6-triazatriphosphinane-2,4,6-triium.

Molecular Properties

• Compound Name: 2,4,6-trichloro-1,3,5-tris[2,6-di(propan-2-yl)phenyl]-1,3,5,2,4,6-triazatriphosphinane-2,4,6-triium
• PubChem CID: 101370288
• Molecular Formula: C36H54Cl3N3P3+3
• Molecular Weight: 728.13 g/mol
• Exact Mass: 726.26
• IUPAC Name: 2,4,6-trichloro-1,3,5-tris[2,6-di(propan-2-yl)phenyl]-1,3,5,2,4,6-triazatriphosphinane-2,4,6-triium
• SMILES: CC(C)c1cccc(C(C)C)c1N1[PH+](Cl)N(c2c(C(C)C)cccc2C(C)C)[PH+](Cl)N(c2c(C(C)C)cccc2C(C)C)[PH+]1Cl
• InChI: InChI=1S/C36H51Cl3N3P3/c1-22(2)28-16-13-17-29(23(3)4)34(28)40-43(37)41(35-30(24(5)6)18-14-19-31(35)25(7)8)45(39)42(44(40)38)36-32(26(9)10)20-15-21-33(36)27(11)12/h13-27H,1-12H3/p+3
• InChIKey: CQFMJMAFFSUTRA-UHFFFAOYSA-Q
• XLogP: 14.85
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.13
LogP ≤ 5	14.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,4,6-trichloro-1,3,5-tris[2,6-di(propan-2-yl)phenyl]-1,3,5,2,4,6-triazatriphosphinane-2,4,6-triium?

The IUPAC name of 2,4,6-trichloro-1,3,5-tris[2,6-di(propan-2-yl)phenyl]-1,3,5,2,4,6-triazatriphosphinane-2,4,6-triium (CID 101370288) is 2,4,6-trichloro-1,3,5-tris[2,6-di(propan-2-yl)phenyl]-1,3,5,2,4,6-triazatriphosphinane-2,4,6-triium.

What is the SMILES notation for 2,4,6-trichloro-1,3,5-tris[2,6-di(propan-2-yl)phenyl]-1,3,5,2,4,6-triazatriphosphinane-2,4,6-triium?

The canonical SMILES for 2,4,6-trichloro-1,3,5-tris[2,6-di(propan-2-yl)phenyl]-1,3,5,2,4,6-triazatriphosphinane-2,4,6-triium is CC(C)c1cccc(C(C)C)c1N1[PH+](Cl)N(c2c(C(C)C)cccc2C(C)C)[PH+](Cl)N(c2c(C(C)C)cccc2C(C)C)[PH+]1Cl.

What is the InChIKey of 2,4,6-trichloro-1,3,5-tris[2,6-di(propan-2-yl)phenyl]-1,3,5,2,4,6-triazatriphosphinane-2,4,6-triium?

The InChIKey is CQFMJMAFFSUTRA-UHFFFAOYSA-Q. The full InChI is InChI=1S/C36H51Cl3N3P3/c1-22(2)28-16-13-17-29(23(3)4)34(28)40-43(37)41(35-30(24(5)6)18-14-19-31(35)25(7)8)45(39)42(44(40)38)36-32(26(9)10)20-15-21-33(36)27(11)12/h13-27H,1-12H3/p+3.

What are the key properties of 2,4,6-trichloro-1,3,5-tris[2,6-di(propan-2-yl)phenyl]-1,3,5,2,4,6-triazatriphosphinane-2,4,6-triium?

2,4,6-trichloro-1,3,5-tris[2,6-di(propan-2-yl)phenyl]-1,3,5,2,4,6-triazatriphosphinane-2,4,6-triium has a molecular weight of 728.13 g/mol, XLogP of 14.85, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4,6-trichloro-1,3,5-tris[2,6-di(propan-2-yl)phenyl]-1,3,5,2,4,6-triazatriphosphinane-2,4,6-triium is sourced from PubChem (CID 101370288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).