[10-(5-azido-2-carboxy-3,4,6-trifluorophenyl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium

C26H25F3N5O2Si+ — CID 158708384

About [10-(5-azido-2-carboxy-3,4,6-trifluorophenyl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium

[10-(5-azido-2-carboxy-3,4,6-trifluorophenyl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium (PubChem CID 158708384) has the molecular formula C26H25F3N5O2Si+ and a molecular weight of 524.60 g/mol. Its IUPAC name is [10-(5-azido-2-carboxy-3,4,6-trifluorophenyl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium.

Molecular Properties

• Compound Name: [10-(5-azido-2-carboxy-3,4,6-trifluorophenyl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
• PubChem CID: 158708384
• Molecular Formula: C26H25F3N5O2Si+
• Molecular Weight: 524.60 g/mol
• Exact Mass: 524.17
• IUPAC Name: [10-(5-azido-2-carboxy-3,4,6-trifluorophenyl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
• SMILES: CN(C)c1ccc2c(c1)[Si](C)(C)C1=CC(=[N+](C)C)C=CC1=C2c1c(F)c(N=[N+]=[N-])c(F)c(F)c1C(=O)O
• InChI: InChI=1S/C26H24F3N5O2Si/c1-33(2)13-7-9-15-17(11-13)37(5,6)18-12-14(34(3)4)8-10-16(18)19(15)20-21(26(35)36)22(27)24(29)25(23(20)28)31-32-30/h7-12H,1-6H3/p+1
• InChIKey: IIKIFUFWCBOAGO-UHFFFAOYSA-O
• XLogP: 5.29
• TPSA: 92.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.60
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [10-(5-azido-2-carboxy-3,4,6-trifluorophenyl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium?

The IUPAC name of [10-(5-azido-2-carboxy-3,4,6-trifluorophenyl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium (CID 158708384) is [10-(5-azido-2-carboxy-3,4,6-trifluorophenyl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium.

What is the SMILES notation for [10-(5-azido-2-carboxy-3,4,6-trifluorophenyl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium?

The canonical SMILES for [10-(5-azido-2-carboxy-3,4,6-trifluorophenyl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium is CN(C)c1ccc2c(c1)[Si](C)(C)C1=CC(=[N+](C)C)C=CC1=C2c1c(F)c(N=[N+]=[N-])c(F)c(F)c1C(=O)O.

What is the InChIKey of [10-(5-azido-2-carboxy-3,4,6-trifluorophenyl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium?

The InChIKey is IIKIFUFWCBOAGO-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H24F3N5O2Si/c1-33(2)13-7-9-15-17(11-13)37(5,6)18-12-14(34(3)4)8-10-16(18)19(15)20-21(26(35)36)22(27)24(29)25(23(20)28)31-32-30/h7-12H,1-6H3/p+1.

What are the key properties of [10-(5-azido-2-carboxy-3,4,6-trifluorophenyl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium?

[10-(5-azido-2-carboxy-3,4,6-trifluorophenyl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium has a molecular weight of 524.60 g/mol, XLogP of 5.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [10-(5-azido-2-carboxy-3,4,6-trifluorophenyl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium is sourced from PubChem (CID 158708384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).