[4-[2,2-bis(2,3,4,5,6-pentafluorophenyl)-6-phenyl-1,3-dioxa-2-boranuidacyclohex-5-en-4-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium

C29H16BF10NO2 — CID 139186160

About [4-[2,2-bis(2,3,4,5,6-pentafluorophenyl)-6-phenyl-1,3-dioxa-2-boranuidacyclohex-5-en-4-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium

[4-[2,2-bis(2,3,4,5,6-pentafluorophenyl)-6-phenyl-1,3-dioxa-2-boranuidacyclohex-5-en-4-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium (PubChem CID 139186160) has the molecular formula C29H16BF10NO2 and a molecular weight of 611.24 g/mol. Its IUPAC name is [4-[2,2-bis(2,3,4,5,6-pentafluorophenyl)-6-phenyl-1,3-dioxa-2-boranuidacyclohex-5-en-4-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium.

Molecular Properties

• Compound Name: [4-[2,2-bis(2,3,4,5,6-pentafluorophenyl)-6-phenyl-1,3-dioxa-2-boranuidacyclohex-5-en-4-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
• PubChem CID: 139186160
• Molecular Formula: C29H16BF10NO2
• Molecular Weight: 611.24 g/mol
• Exact Mass: 611.11
• IUPAC Name: [4-[2,2-bis(2,3,4,5,6-pentafluorophenyl)-6-phenyl-1,3-dioxa-2-boranuidacyclohex-5-en-4-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
• SMILES: C[N+](C)=C1C=CC(=C2C=C(c3ccccc3)O[B-](c3c(F)c(F)c(F)c(F)c3F)(c3c(F)c(F)c(F)c(F)c3F)O2)C=C1
• InChI: InChI=1S/C29H16BF10NO2/c1-41(2)15-10-8-14(9-11-15)17-12-16(13-6-4-3-5-7-13)42-30(43-17,18-20(31)24(35)28(39)25(36)21(18)32)19-22(33)26(37)29(40)27(38)23(19)34/h3-12H,1-2H3
• InChIKey: KURSGCPNQIDSSM-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 21.47 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.24
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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 [4-[2,2-bis(2,3,4,5,6-pentafluorophenyl)-6-phenyl-1,3-dioxa-2-boranuidacyclohex-5-en-4-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?

The IUPAC name of [4-[2,2-bis(2,3,4,5,6-pentafluorophenyl)-6-phenyl-1,3-dioxa-2-boranuidacyclohex-5-en-4-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium (CID 139186160) is [4-[2,2-bis(2,3,4,5,6-pentafluorophenyl)-6-phenyl-1,3-dioxa-2-boranuidacyclohex-5-en-4-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium.

What is the SMILES notation for [4-[2,2-bis(2,3,4,5,6-pentafluorophenyl)-6-phenyl-1,3-dioxa-2-boranuidacyclohex-5-en-4-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?

The canonical SMILES for [4-[2,2-bis(2,3,4,5,6-pentafluorophenyl)-6-phenyl-1,3-dioxa-2-boranuidacyclohex-5-en-4-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium is C[N+](C)=C1C=CC(=C2C=C(c3ccccc3)O[B-](c3c(F)c(F)c(F)c(F)c3F)(c3c(F)c(F)c(F)c(F)c3F)O2)C=C1.

What is the InChIKey of [4-[2,2-bis(2,3,4,5,6-pentafluorophenyl)-6-phenyl-1,3-dioxa-2-boranuidacyclohex-5-en-4-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?

The InChIKey is KURSGCPNQIDSSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H16BF10NO2/c1-41(2)15-10-8-14(9-11-15)17-12-16(13-6-4-3-5-7-13)42-30(43-17,18-20(31)24(35)28(39)25(36)21(18)32)19-22(33)26(37)29(40)27(38)23(19)34/h3-12H,1-2H3.

What are the key properties of [4-[2,2-bis(2,3,4,5,6-pentafluorophenyl)-6-phenyl-1,3-dioxa-2-boranuidacyclohex-5-en-4-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?

[4-[2,2-bis(2,3,4,5,6-pentafluorophenyl)-6-phenyl-1,3-dioxa-2-boranuidacyclohex-5-en-4-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium has a molecular weight of 611.24 g/mol, XLogP of 5.82, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2,2-bis(2,3,4,5,6-pentafluorophenyl)-6-phenyl-1,3-dioxa-2-boranuidacyclohex-5-en-4-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium is sourced from PubChem (CID 139186160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).