[4-[4-[4,6-bis(4-bromophenyl)pyran-2-ylidene]but-2-enylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;trifluoroborane;fluoride

C29H24BBr2F4NO — CID 158979955

About [4-[4-[4,6-bis(4-bromophenyl)pyran-2-ylidene]but-2-enylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;trifluoroborane;fluoride

[4-[4-[4,6-bis(4-bromophenyl)pyran-2-ylidene]but-2-enylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;trifluoroborane;fluoride (PubChem CID 158979955) has the molecular formula C29H24BBr2F4NO and a molecular weight of 649.13 g/mol. Its IUPAC name is [4-[4-[4,6-bis(4-bromophenyl)pyran-2-ylidene]but-2-enylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;trifluoroborane;fluoride.

Molecular Properties

• Compound Name: [4-[4-[4,6-bis(4-bromophenyl)pyran-2-ylidene]but-2-enylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;trifluoroborane;fluoride
• PubChem CID: 158979955
• Molecular Formula: C29H24BBr2F4NO
• Molecular Weight: 649.13 g/mol
• Exact Mass: 647.03
• IUPAC Name: [4-[4-[4,6-bis(4-bromophenyl)pyran-2-ylidene]but-2-enylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;trifluoroborane;fluoride
• SMILES: C[N+](C)=C1C=CC(=CC=CC=C2C=C(c3ccc(Br)cc3)C=C(c3ccc(Br)cc3)O2)C=C1.FB(F)F.[F-]
• InChI: InChI=1S/C29H24Br2NO.BF3.FH/c1-32(2)27-17-7-21(8-18-27)5-3-4-6-28-19-24(22-9-13-25(30)14-10-22)20-29(33-28)23-11-15-26(31)16-12-23;2-1(3)4;/h3-20H,1-2H3;;1H/q+1;;/p-1
• InChIKey: JOWGDMYFMCSBDY-UHFFFAOYSA-M
• XLogP: 5.76
• TPSA: 12.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.13
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'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-[4-[4,6-bis(4-bromophenyl)pyran-2-ylidene]but-2-enylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;trifluoroborane;fluoride?

The IUPAC name of [4-[4-[4,6-bis(4-bromophenyl)pyran-2-ylidene]but-2-enylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;trifluoroborane;fluoride (CID 158979955) is [4-[4-[4,6-bis(4-bromophenyl)pyran-2-ylidene]but-2-enylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;trifluoroborane;fluoride.

What is the SMILES notation for [4-[4-[4,6-bis(4-bromophenyl)pyran-2-ylidene]but-2-enylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;trifluoroborane;fluoride?

The canonical SMILES for [4-[4-[4,6-bis(4-bromophenyl)pyran-2-ylidene]but-2-enylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;trifluoroborane;fluoride is C[N+](C)=C1C=CC(=CC=CC=C2C=C(c3ccc(Br)cc3)C=C(c3ccc(Br)cc3)O2)C=C1.FB(F)F.[F-].

What is the InChIKey of [4-[4-[4,6-bis(4-bromophenyl)pyran-2-ylidene]but-2-enylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;trifluoroborane;fluoride?

The InChIKey is JOWGDMYFMCSBDY-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H24Br2NO.BF3.FH/c1-32(2)27-17-7-21(8-18-27)5-3-4-6-28-19-24(22-9-13-25(30)14-10-22)20-29(33-28)23-11-15-26(31)16-12-23;2-1(3)4;/h3-20H,1-2H3;;1H/q+1;;/p-1.

What are the key properties of [4-[4-[4,6-bis(4-bromophenyl)pyran-2-ylidene]but-2-enylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;trifluoroborane;fluoride?

[4-[4-[4,6-bis(4-bromophenyl)pyran-2-ylidene]but-2-enylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;trifluoroborane;fluoride has a molecular weight of 649.13 g/mol, XLogP of 5.76, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[4,6-bis(4-bromophenyl)pyran-2-ylidene]but-2-enylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;trifluoroborane;fluoride is sourced from PubChem (CID 158979955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).