[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-(sulfidomethylidyneazaniumyl)boranuide

C28H38BN3S — CID 139114890

About [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-(sulfidomethylidyneazaniumyl)boranuide

[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-(sulfidomethylidyneazaniumyl)boranuide (PubChem CID 139114890) has the molecular formula C28H38BN3S and a molecular weight of 459.51 g/mol. Its IUPAC name is [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-(sulfidomethylidyneazaniumyl)boranuide.

Molecular Properties

• Compound Name: [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-(sulfidomethylidyneazaniumyl)boranuide
• PubChem CID: 139114890
• Molecular Formula: C28H38BN3S
• Molecular Weight: 459.51 g/mol
• Exact Mass: 459.29
• IUPAC Name: [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-(sulfidomethylidyneazaniumyl)boranuide
• SMILES: CC(C)c1cccc(C(C)C)c1-n1cc[n+](-c2c(C(C)C)cccc2C(C)C)c1[BH2-][N+]#C[S-]
• InChI: InChI=1S/C28H38BN3S/c1-18(2)22-11-9-12-23(19(3)4)26(22)31-15-16-32(28(31)29-30-17-33)27-24(20(5)6)13-10-14-25(27)21(7)8/h9-16,18-21H,29H2,1-8H3
• InChIKey: XGHOLQCAYBUOOF-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 13.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.51
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', '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]imidazol-1-ium-2-yl]-(sulfidomethylidyneazaniumyl)boranuide?

The IUPAC name of [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-(sulfidomethylidyneazaniumyl)boranuide (CID 139114890) is [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-(sulfidomethylidyneazaniumyl)boranuide.

What is the SMILES notation for [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-(sulfidomethylidyneazaniumyl)boranuide?

The canonical SMILES for [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-(sulfidomethylidyneazaniumyl)boranuide is CC(C)c1cccc(C(C)C)c1-n1cc[n+](-c2c(C(C)C)cccc2C(C)C)c1[BH2-][N+]#C[S-].

What is the InChIKey of [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-(sulfidomethylidyneazaniumyl)boranuide?

The InChIKey is XGHOLQCAYBUOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38BN3S/c1-18(2)22-11-9-12-23(19(3)4)26(22)31-15-16-32(28(31)29-30-17-33)27-24(20(5)6)13-10-14-25(27)21(7)8/h9-16,18-21H,29H2,1-8H3.

What are the key properties of [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-(sulfidomethylidyneazaniumyl)boranuide?

[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-(sulfidomethylidyneazaniumyl)boranuide has a molecular weight of 459.51 g/mol, XLogP of 5.79, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-(sulfidomethylidyneazaniumyl)boranuide is sourced from PubChem (CID 139114890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).