2-[3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]benzonitrile

C31H34B2N2O4 — CID 171431279

About 2-[3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]benzonitrile

2-[3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]benzonitrile (PubChem CID 171431279) has the molecular formula C31H34B2N2O4 and a molecular weight of 520.25 g/mol. Its IUPAC name is 2-[3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]benzonitrile
• PubChem CID: 171431279
• Molecular Formula: C31H34B2N2O4
• Molecular Weight: 520.25 g/mol
• Exact Mass: 520.27
• IUPAC Name: 2-[3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]benzonitrile
• SMILES: CC1(C)OB(c2ccc3c(c2)c2cc(B4OC(C)(C)C(C)(C)O4)ccc2n3-c2ccccc2C#N)OC1(C)C
• InChI: InChI=1S/C31H34B2N2O4/c1-28(2)29(3,4)37-32(36-28)21-13-15-26-23(17-21)24-18-22(33-38-30(5,6)31(7,8)39-33)14-16-27(24)35(26)25-12-10-9-11-20(25)19-34/h9-18H,1-8H3
• InChIKey: OPUFWRGBKXRQIJ-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 65.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.25
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]benzonitrile?

The IUPAC name of 2-[3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]benzonitrile (CID 171431279) is 2-[3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]benzonitrile.

What is the SMILES notation for 2-[3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]benzonitrile?

The canonical SMILES for 2-[3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]benzonitrile is CC1(C)OB(c2ccc3c(c2)c2cc(B4OC(C)(C)C(C)(C)O4)ccc2n3-c2ccccc2C#N)OC1(C)C.

What is the InChIKey of 2-[3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]benzonitrile?

The InChIKey is OPUFWRGBKXRQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34B2N2O4/c1-28(2)29(3,4)37-32(36-28)21-13-15-26-23(17-21)24-18-22(33-38-30(5,6)31(7,8)39-33)14-16-27(24)35(26)25-12-10-9-11-20(25)19-34/h9-18H,1-8H3.

What are the key properties of 2-[3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]benzonitrile?

2-[3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]benzonitrile has a molecular weight of 520.25 g/mol, XLogP of 5.25, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 171431279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).