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

C33H40F3N2O2Si+ — CID 158857080

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

[10-[2-carboxy-5-(2,2-dimethylpentan-3-yl)-3,4,6-trifluorophenyl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium (PubChem CID 158857080) has the molecular formula C33H40F3N2O2Si+ and a molecular weight of 581.78 g/mol. Its IUPAC name is [10-[2-carboxy-5-(2,2-dimethylpentan-3-yl)-3,4,6-trifluorophenyl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium.

Molecular Properties

• Compound Name: [10-[2-carboxy-5-(2,2-dimethylpentan-3-yl)-3,4,6-trifluorophenyl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
• PubChem CID: 158857080
• Molecular Formula: C33H40F3N2O2Si+
• Molecular Weight: 581.78 g/mol
• Exact Mass: 581.28
• IUPAC Name: [10-[2-carboxy-5-(2,2-dimethylpentan-3-yl)-3,4,6-trifluorophenyl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
• SMILES: CCC(c1c(F)c(F)c(C(=O)O)c(C2=C3C=CC(=[N+](C)C)C=C3[Si](C)(C)c3cc(N(C)C)ccc32)c1F)C(C)(C)C
• InChI: InChI=1S/C33H39F3N2O2Si/c1-11-22(33(2,3)4)26-29(34)27(28(32(39)40)31(36)30(26)35)25-20-14-12-18(37(5)6)16-23(20)41(9,10)24-17-19(38(7)8)13-15-21(24)25/h12-17,22H,11H2,1-10H3/p+1
• InChIKey: SGXHCZCBDBIRPF-UHFFFAOYSA-O
• XLogP: 6.89
• TPSA: 43.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.78
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [10-[2-carboxy-5-(2,2-dimethylpentan-3-yl)-3,4,6-trifluorophenyl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium (CID 158857080) is [10-[2-carboxy-5-(2,2-dimethylpentan-3-yl)-3,4,6-trifluorophenyl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium.

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

The canonical SMILES for [10-[2-carboxy-5-(2,2-dimethylpentan-3-yl)-3,4,6-trifluorophenyl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium is CCC(c1c(F)c(F)c(C(=O)O)c(C2=C3C=CC(=[N+](C)C)C=C3[Si](C)(C)c3cc(N(C)C)ccc32)c1F)C(C)(C)C.

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

The InChIKey is SGXHCZCBDBIRPF-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H39F3N2O2Si/c1-11-22(33(2,3)4)26-29(34)27(28(32(39)40)31(36)30(26)35)25-20-14-12-18(37(5)6)16-23(20)41(9,10)24-17-19(38(7)8)13-15-21(24)25/h12-17,22H,11H2,1-10H3/p+1.

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

[10-[2-carboxy-5-(2,2-dimethylpentan-3-yl)-3,4,6-trifluorophenyl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium has a molecular weight of 581.78 g/mol, XLogP of 6.89, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [10-[2-carboxy-5-(2,2-dimethylpentan-3-yl)-3,4,6-trifluorophenyl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium is sourced from PubChem (CID 158857080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).