[7-[2-[9,9-dimethyl-7-[naphthalen-2-yl(phenyl)boranyl]fluoren-2-yl]ethenyl]-9,9-dimethylfluoren-2-yl]-naphthalen-2-yl-phenylborane

C64H50B2 — CID 91383826

About [7-[2-[9,9-dimethyl-7-[naphthalen-2-yl(phenyl)boranyl]fluoren-2-yl]ethenyl]-9,9-dimethylfluoren-2-yl]-naphthalen-2-yl-phenylborane

[7-[2-[9,9-dimethyl-7-[naphthalen-2-yl(phenyl)boranyl]fluoren-2-yl]ethenyl]-9,9-dimethylfluoren-2-yl]-naphthalen-2-yl-phenylborane (PubChem CID 91383826) has the molecular formula C64H50B2 and a molecular weight of 840.73 g/mol. Its IUPAC name is [7-[2-[9,9-dimethyl-7-[naphthalen-2-yl(phenyl)boranyl]fluoren-2-yl]ethenyl]-9,9-dimethylfluoren-2-yl]-naphthalen-2-yl-phenylborane.

Molecular Properties

• Compound Name: [7-[2-[9,9-dimethyl-7-[naphthalen-2-yl(phenyl)boranyl]fluoren-2-yl]ethenyl]-9,9-dimethylfluoren-2-yl]-naphthalen-2-yl-phenylborane
• PubChem CID: 91383826
• Molecular Formula: C64H50B2
• Molecular Weight: 840.73 g/mol
• Exact Mass: 840.41
• IUPAC Name: [7-[2-[9,9-dimethyl-7-[naphthalen-2-yl(phenyl)boranyl]fluoren-2-yl]ethenyl]-9,9-dimethylfluoren-2-yl]-naphthalen-2-yl-phenylborane
• SMILES: CC1(C)c2cc(C=Cc3ccc4c(c3)C(C)(C)c3cc(B(c5ccccc5)c5ccc6ccccc6c5)ccc3-4)ccc2-c2ccc(B(c3ccccc3)c3ccc4ccccc4c3)cc21
• InChI: InChI=1S/C64H50B2/c1-63(2)59-37-43(25-33-55(59)57-35-31-53(41-61(57)63)65(49-19-7-5-8-20-49)51-29-27-45-15-11-13-17-47(45)39-51)23-24-44-26-34-56-58-36-32-54(42-62(58)64(3,4)60(56)38-44)66(50-21-9-6-10-22-50)52-30-28-46-16-12-14-18-48(46)40-52/h5-42H,1-4H3
• InChIKey: YAYRNOWINYSCAK-UHFFFAOYSA-N
• XLogP: 11.81
• TPSA: 0.00 Ų
• Rotatable Bonds: 8
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.73
LogP ≤ 5	11.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [7-[2-[9,9-dimethyl-7-[naphthalen-2-yl(phenyl)boranyl]fluoren-2-yl]ethenyl]-9,9-dimethylfluoren-2-yl]-naphthalen-2-yl-phenylborane?

The IUPAC name of [7-[2-[9,9-dimethyl-7-[naphthalen-2-yl(phenyl)boranyl]fluoren-2-yl]ethenyl]-9,9-dimethylfluoren-2-yl]-naphthalen-2-yl-phenylborane (CID 91383826) is [7-[2-[9,9-dimethyl-7-[naphthalen-2-yl(phenyl)boranyl]fluoren-2-yl]ethenyl]-9,9-dimethylfluoren-2-yl]-naphthalen-2-yl-phenylborane.

What is the SMILES notation for [7-[2-[9,9-dimethyl-7-[naphthalen-2-yl(phenyl)boranyl]fluoren-2-yl]ethenyl]-9,9-dimethylfluoren-2-yl]-naphthalen-2-yl-phenylborane?

The canonical SMILES for [7-[2-[9,9-dimethyl-7-[naphthalen-2-yl(phenyl)boranyl]fluoren-2-yl]ethenyl]-9,9-dimethylfluoren-2-yl]-naphthalen-2-yl-phenylborane is CC1(C)c2cc(C=Cc3ccc4c(c3)C(C)(C)c3cc(B(c5ccccc5)c5ccc6ccccc6c5)ccc3-4)ccc2-c2ccc(B(c3ccccc3)c3ccc4ccccc4c3)cc21.

What is the InChIKey of [7-[2-[9,9-dimethyl-7-[naphthalen-2-yl(phenyl)boranyl]fluoren-2-yl]ethenyl]-9,9-dimethylfluoren-2-yl]-naphthalen-2-yl-phenylborane?

The InChIKey is YAYRNOWINYSCAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H50B2/c1-63(2)59-37-43(25-33-55(59)57-35-31-53(41-61(57)63)65(49-19-7-5-8-20-49)51-29-27-45-15-11-13-17-47(45)39-51)23-24-44-26-34-56-58-36-32-54(42-62(58)64(3,4)60(56)38-44)66(50-21-9-6-10-22-50)52-30-28-46-16-12-14-18-48(46)40-52/h5-42H,1-4H3.

What are the key properties of [7-[2-[9,9-dimethyl-7-[naphthalen-2-yl(phenyl)boranyl]fluoren-2-yl]ethenyl]-9,9-dimethylfluoren-2-yl]-naphthalen-2-yl-phenylborane?

[7-[2-[9,9-dimethyl-7-[naphthalen-2-yl(phenyl)boranyl]fluoren-2-yl]ethenyl]-9,9-dimethylfluoren-2-yl]-naphthalen-2-yl-phenylborane has a molecular weight of 840.73 g/mol, XLogP of 11.81, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[2-[9,9-dimethyl-7-[naphthalen-2-yl(phenyl)boranyl]fluoren-2-yl]ethenyl]-9,9-dimethylfluoren-2-yl]-naphthalen-2-yl-phenylborane is sourced from PubChem (CID 91383826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).