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

C27H38BN3O2 — CID 139114892

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

[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-nitroboranuide (PubChem CID 139114892) has the molecular formula C27H38BN3O2 and a molecular weight of 447.43 g/mol. Its IUPAC name is [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-nitroboranuide.

Molecular Properties

• Compound Name: [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-nitroboranuide
• PubChem CID: 139114892
• Molecular Formula: C27H38BN3O2
• Molecular Weight: 447.43 g/mol
• Exact Mass: 447.31
• IUPAC Name: [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-nitroboranuide
• SMILES: CC(C)c1cccc(C(C)C)c1-n1cc[n+](-c2c(C(C)C)cccc2C(C)C)c1[BH2-][N+](=O)[O-]
• InChI: InChI=1S/C27H38BN3O2/c1-17(2)21-11-9-12-22(18(3)4)25(21)29-15-16-30(27(29)28-31(32)33)26-23(19(5)6)13-10-14-24(26)20(7)8/h9-20H,28H2,1-8H3
• InChIKey: VLMQWBZAUZDPQM-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 51.95 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.43
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_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]-nitroboranuide?

The IUPAC name of [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-nitroboranuide (CID 139114892) is [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-nitroboranuide.

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

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

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

The InChIKey is VLMQWBZAUZDPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38BN3O2/c1-17(2)21-11-9-12-22(18(3)4)25(21)29-15-16-30(27(29)28-31(32)33)26-23(19(5)6)13-10-14-24(26)20(7)8/h9-20H,28H2,1-8H3.

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

[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-nitroboranuide has a molecular weight of 447.43 g/mol, XLogP of 5.23, 8 rotatable bonds, 0 hydrogen bond donors, and 3 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]-nitroboranuide is sourced from PubChem (CID 139114892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).