9,9-dimethyl-6-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]fluorene-2-carbonitrile

C27H27BN2O2 — CID 169262107

About 9,9-dimethyl-6-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]fluorene-2-carbonitrile

9,9-dimethyl-6-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]fluorene-2-carbonitrile (PubChem CID 169262107) has the molecular formula C27H27BN2O2 and a molecular weight of 422.34 g/mol. Its IUPAC name is 9,9-dimethyl-6-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]fluorene-2-carbonitrile.

Molecular Properties

• Compound Name: 9,9-dimethyl-6-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]fluorene-2-carbonitrile
• PubChem CID: 169262107
• Molecular Formula: C27H27BN2O2
• Molecular Weight: 422.34 g/mol
• Exact Mass: 422.22
• IUPAC Name: 9,9-dimethyl-6-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]fluorene-2-carbonitrile
• SMILES: CC1(C)c2ccc(-c3cncc(B4OC(C)(C)C(C)(C)O4)c3)cc2-c2ccc(C#N)cc21
• InChI: InChI=1S/C27H27BN2O2/c1-25(2)23-10-8-18(13-22(23)21-9-7-17(14-29)11-24(21)25)19-12-20(16-30-15-19)28-31-26(3,4)27(5,6)32-28/h7-13,15-16H,1-6H3
• InChIKey: ZWSAGAXNAOGGJK-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 55.14 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.34
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-6-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]fluorene-2-carbonitrile?

The IUPAC name of 9,9-dimethyl-6-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]fluorene-2-carbonitrile (CID 169262107) is 9,9-dimethyl-6-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]fluorene-2-carbonitrile.

What is the SMILES notation for 9,9-dimethyl-6-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]fluorene-2-carbonitrile?

The canonical SMILES for 9,9-dimethyl-6-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]fluorene-2-carbonitrile is CC1(C)c2ccc(-c3cncc(B4OC(C)(C)C(C)(C)O4)c3)cc2-c2ccc(C#N)cc21.

What is the InChIKey of 9,9-dimethyl-6-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]fluorene-2-carbonitrile?

The InChIKey is ZWSAGAXNAOGGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27BN2O2/c1-25(2)23-10-8-18(13-22(23)21-9-7-17(14-29)11-24(21)25)19-12-20(16-30-15-19)28-31-26(3,4)27(5,6)32-28/h7-13,15-16H,1-6H3.

What are the key properties of 9,9-dimethyl-6-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]fluorene-2-carbonitrile?

9,9-dimethyl-6-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]fluorene-2-carbonitrile has a molecular weight of 422.34 g/mol, XLogP of 5.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9,9-dimethyl-6-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]fluorene-2-carbonitrile is sourced from PubChem (CID 169262107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).