9-[[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]methyl]-9-ethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluorene-2-carbonitrile

C57H70BNO4 — CID 164780012

About 9-[[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]methyl]-9-ethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluorene-2-carbonitrile

9-[[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]methyl]-9-ethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluorene-2-carbonitrile (PubChem CID 164780012) has the molecular formula C57H70BNO4 and a molecular weight of 844.00 g/mol. Its IUPAC name is 9-[[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]methyl]-9-ethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluorene-2-carbonitrile.

Molecular Properties

• Compound Name: 9-[[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]methyl]-9-ethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluorene-2-carbonitrile
• PubChem CID: 164780012
• Molecular Formula: C57H70BNO4
• Molecular Weight: 844.00 g/mol
• Exact Mass: 843.54
• IUPAC Name: 9-[[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]methyl]-9-ethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluorene-2-carbonitrile
• SMILES: CCCCC(CC)COc1ccc(-c2cc(CC3(CC)c4cc(C#N)ccc4-c4ccc(B5OC(C)(C)C(C)(C)O5)cc43)cc(-c3ccc(OCC(CC)CCCC)cc3)c2)cc1
• InChI: InChI=1S/C57H70BNO4/c1-10-15-17-40(12-3)38-60-49-25-20-44(21-26-49)46-31-43(32-47(34-46)45-22-27-50(28-23-45)61-39-41(13-4)18-16-11-2)36-57(14-5)53-33-42(37-59)19-29-51(53)52-30-24-48(35-54(52)57)58-62-55(6,7)56(8,9)63-58/h19-35,40-41H,10-18,36,38-39H2,1-9H3
• InChIKey: UNYWGLDVFSYZNI-UHFFFAOYSA-N
• XLogP: 14.30
• TPSA: 60.71 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 20
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.00
LogP ≤ 5	14.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]methyl]-9-ethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluorene-2-carbonitrile?

The IUPAC name of 9-[[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]methyl]-9-ethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluorene-2-carbonitrile (CID 164780012) is 9-[[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]methyl]-9-ethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluorene-2-carbonitrile.

What is the SMILES notation for 9-[[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]methyl]-9-ethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluorene-2-carbonitrile?

The canonical SMILES for 9-[[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]methyl]-9-ethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluorene-2-carbonitrile is CCCCC(CC)COc1ccc(-c2cc(CC3(CC)c4cc(C#N)ccc4-c4ccc(B5OC(C)(C)C(C)(C)O5)cc43)cc(-c3ccc(OCC(CC)CCCC)cc3)c2)cc1.

What is the InChIKey of 9-[[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]methyl]-9-ethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluorene-2-carbonitrile?

The InChIKey is UNYWGLDVFSYZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H70BNO4/c1-10-15-17-40(12-3)38-60-49-25-20-44(21-26-49)46-31-43(32-47(34-46)45-22-27-50(28-23-45)61-39-41(13-4)18-16-11-2)36-57(14-5)53-33-42(37-59)19-29-51(53)52-30-24-48(35-54(52)57)58-62-55(6,7)56(8,9)63-58/h19-35,40-41H,10-18,36,38-39H2,1-9H3.

What are the key properties of 9-[[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]methyl]-9-ethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluorene-2-carbonitrile?

9-[[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]methyl]-9-ethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluorene-2-carbonitrile has a molecular weight of 844.00 g/mol, XLogP of 14.30, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]methyl]-9-ethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluorene-2-carbonitrile is sourced from PubChem (CID 164780012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).