tert-butyl 2-[9-(4-tert-butyl-2-pyridinyl)fluoren-9-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1-carboxylate

C37H43BN2O4 — CID 140746118

About tert-butyl 2-[9-(4-tert-butyl-2-pyridinyl)fluoren-9-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1-carboxylate

tert-butyl 2-[9-(4-tert-butyl-2-pyridinyl)fluoren-9-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1-carboxylate (PubChem CID 140746118) has the molecular formula C37H43BN2O4 and a molecular weight of 590.57 g/mol. Its IUPAC name is tert-butyl 2-[9-(4-tert-butyl-2-pyridinyl)fluoren-9-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[9-(4-tert-butyl-2-pyridinyl)fluoren-9-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1-carboxylate
• PubChem CID: 140746118
• Molecular Formula: C37H43BN2O4
• Molecular Weight: 590.57 g/mol
• Exact Mass: 590.33
• IUPAC Name: tert-butyl 2-[9-(4-tert-butyl-2-pyridinyl)fluoren-9-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1-carboxylate
• SMILES: CC(C)(C)OC(=O)n1c(B2OC(C)(C)C(C)(C)O2)ccc1C1(c2cc(C(C)(C)C)ccn2)c2ccccc2-c2ccccc21
• InChI: InChI=1S/C37H43BN2O4/c1-33(2,3)24-21-22-39-29(23-24)37(27-17-13-11-15-25(27)26-16-12-14-18-28(26)37)30-19-20-31(40(30)32(41)42-34(4,5)6)38-43-35(7,8)36(9,10)44-38/h11-23H,1-10H3
• InChIKey: YYWJRNLAIVHZMQ-UHFFFAOYSA-N
• XLogP: 7.63
• TPSA: 62.58 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.57
LogP ≤ 5	7.63
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 tert-butyl 2-[9-(4-tert-butyl-2-pyridinyl)fluoren-9-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1-carboxylate?

The IUPAC name of tert-butyl 2-[9-(4-tert-butyl-2-pyridinyl)fluoren-9-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1-carboxylate (CID 140746118) is tert-butyl 2-[9-(4-tert-butyl-2-pyridinyl)fluoren-9-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[9-(4-tert-butyl-2-pyridinyl)fluoren-9-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1-carboxylate?

The canonical SMILES for tert-butyl 2-[9-(4-tert-butyl-2-pyridinyl)fluoren-9-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1-carboxylate is CC(C)(C)OC(=O)n1c(B2OC(C)(C)C(C)(C)O2)ccc1C1(c2cc(C(C)(C)C)ccn2)c2ccccc2-c2ccccc21.

What is the InChIKey of tert-butyl 2-[9-(4-tert-butyl-2-pyridinyl)fluoren-9-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1-carboxylate?

The InChIKey is YYWJRNLAIVHZMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43BN2O4/c1-33(2,3)24-21-22-39-29(23-24)37(27-17-13-11-15-25(27)26-16-12-14-18-28(26)37)30-19-20-31(40(30)32(41)42-34(4,5)6)38-43-35(7,8)36(9,10)44-38/h11-23H,1-10H3.

What are the key properties of tert-butyl 2-[9-(4-tert-butyl-2-pyridinyl)fluoren-9-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1-carboxylate?

tert-butyl 2-[9-(4-tert-butyl-2-pyridinyl)fluoren-9-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1-carboxylate has a molecular weight of 590.57 g/mol, XLogP of 7.63, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[9-(4-tert-butyl-2-pyridinyl)fluoren-9-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1-carboxylate is sourced from PubChem (CID 140746118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).