1,3-bis[2,6-di(propan-2-yl)phenyl]-2,4-disulfido-1,3,2,4-diazadiphosphetidine-2,4-diium

C24H36N2P2S2 — CID 122202965

About 1,3-bis[2,6-di(propan-2-yl)phenyl]-2,4-disulfido-1,3,2,4-diazadiphosphetidine-2,4-diium

1,3-bis[2,6-di(propan-2-yl)phenyl]-2,4-disulfido-1,3,2,4-diazadiphosphetidine-2,4-diium (PubChem CID 122202965) has the molecular formula C24H36N2P2S2 and a molecular weight of 478.65 g/mol. Its IUPAC name is 1,3-bis[2,6-di(propan-2-yl)phenyl]-2,4-disulfido-1,3,2,4-diazadiphosphetidine-2,4-diium.

Molecular Properties

• Compound Name: 1,3-bis[2,6-di(propan-2-yl)phenyl]-2,4-disulfido-1,3,2,4-diazadiphosphetidine-2,4-diium
• PubChem CID: 122202965
• Molecular Formula: C24H36N2P2S2
• Molecular Weight: 478.65 g/mol
• Exact Mass: 478.18
• IUPAC Name: 1,3-bis[2,6-di(propan-2-yl)phenyl]-2,4-disulfido-1,3,2,4-diazadiphosphetidine-2,4-diium
• SMILES: CC(C)c1cccc(C(C)C)c1N1[PH+]([S-])N(c2c(C(C)C)cccc2C(C)C)[PH+]1[S-]
• InChI: InChI=1S/C24H36N2P2S2/c1-15(2)19-11-9-12-20(16(3)4)23(19)25-27(29)26(28(25)30)24-21(17(5)6)13-10-14-22(24)18(7)8/h9-18,27-28H,1-8H3
• InChIKey: PPQBTFBCFIBDTQ-UHFFFAOYSA-N
• XLogP: 8.52
• TPSA: 6.48 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.65
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[2,6-di(propan-2-yl)phenyl]-2,4-disulfido-1,3,2,4-diazadiphosphetidine-2,4-diium?

The IUPAC name of 1,3-bis[2,6-di(propan-2-yl)phenyl]-2,4-disulfido-1,3,2,4-diazadiphosphetidine-2,4-diium (CID 122202965) is 1,3-bis[2,6-di(propan-2-yl)phenyl]-2,4-disulfido-1,3,2,4-diazadiphosphetidine-2,4-diium.

What is the SMILES notation for 1,3-bis[2,6-di(propan-2-yl)phenyl]-2,4-disulfido-1,3,2,4-diazadiphosphetidine-2,4-diium?

The canonical SMILES for 1,3-bis[2,6-di(propan-2-yl)phenyl]-2,4-disulfido-1,3,2,4-diazadiphosphetidine-2,4-diium is CC(C)c1cccc(C(C)C)c1N1[PH+]([S-])N(c2c(C(C)C)cccc2C(C)C)[PH+]1[S-].

What is the InChIKey of 1,3-bis[2,6-di(propan-2-yl)phenyl]-2,4-disulfido-1,3,2,4-diazadiphosphetidine-2,4-diium?

The InChIKey is PPQBTFBCFIBDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N2P2S2/c1-15(2)19-11-9-12-20(16(3)4)23(19)25-27(29)26(28(25)30)24-21(17(5)6)13-10-14-22(24)18(7)8/h9-18,27-28H,1-8H3.

What are the key properties of 1,3-bis[2,6-di(propan-2-yl)phenyl]-2,4-disulfido-1,3,2,4-diazadiphosphetidine-2,4-diium?

1,3-bis[2,6-di(propan-2-yl)phenyl]-2,4-disulfido-1,3,2,4-diazadiphosphetidine-2,4-diium has a molecular weight of 478.65 g/mol, XLogP of 8.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-bis[2,6-di(propan-2-yl)phenyl]-2,4-disulfido-1,3,2,4-diazadiphosphetidine-2,4-diium is sourced from PubChem (CID 122202965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).