4-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile

C35H30BNO2 — CID 140958538

About 4-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile

4-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile (PubChem CID 140958538) has the molecular formula C35H30BNO2 and a molecular weight of 507.44 g/mol. Its IUPAC name is 4-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile
• PubChem CID: 140958538
• Molecular Formula: C35H30BNO2
• Molecular Weight: 507.44 g/mol
• Exact Mass: 507.24
• IUPAC Name: 4-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile
• SMILES: CC1(C)OB(c2ccc(-c3ccc(-c4ccc(-c5ccc(C#N)cc5)cc4)c4ccccc34)cc2)OC1(C)C
• InChI: InChI=1S/C35H30BNO2/c1-34(2)35(3,4)39-36(38-34)29-19-17-28(18-20-29)31-22-21-30(32-7-5-6-8-33(31)32)27-15-13-26(14-16-27)25-11-9-24(23-37)10-12-25/h5-22H,1-4H3
• InChIKey: SVEPBCXFRIQPRF-UHFFFAOYSA-N
• XLogP: 8.01
• TPSA: 42.25 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.44
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile?

The IUPAC name of 4-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile (CID 140958538) is 4-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile.

What is the SMILES notation for 4-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile?

The canonical SMILES for 4-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile is CC1(C)OB(c2ccc(-c3ccc(-c4ccc(-c5ccc(C#N)cc5)cc4)c4ccccc34)cc2)OC1(C)C.

What is the InChIKey of 4-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile?

The InChIKey is SVEPBCXFRIQPRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30BNO2/c1-34(2)35(3,4)39-36(38-34)29-19-17-28(18-20-29)31-22-21-30(32-7-5-6-8-33(31)32)27-15-13-26(14-16-27)25-11-9-24(23-37)10-12-25/h5-22H,1-4H3.

What are the key properties of 4-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile?

4-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile has a molecular weight of 507.44 g/mol, XLogP of 8.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile is sourced from PubChem (CID 140958538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).