2-tert-butyl-N-[4-methyl-3-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine-4-carboxamide

C30H37BN2O3 — CID 168929975

About 2-tert-butyl-N-[4-methyl-3-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine-4-carboxamide

2-tert-butyl-N-[4-methyl-3-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine-4-carboxamide (PubChem CID 168929975) has the molecular formula C30H37BN2O3 and a molecular weight of 484.45 g/mol. Its IUPAC name is 2-tert-butyl-N-[4-methyl-3-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 2-tert-butyl-N-[4-methyl-3-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine-4-carboxamide
• PubChem CID: 168929975
• Molecular Formula: C30H37BN2O3
• Molecular Weight: 484.45 g/mol
• Exact Mass: 484.29
• IUPAC Name: 2-tert-butyl-N-[4-methyl-3-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine-4-carboxamide
• SMILES: Cc1cc(B2OC(C)(C)C(C)(C)O2)cc(-c2cc(NC(=O)c3ccnc(C(C)(C)C)c3)ccc2C)c1
• InChI: InChI=1S/C30H37BN2O3/c1-19-14-22(16-23(15-19)31-35-29(6,7)30(8,9)36-31)25-18-24(11-10-20(25)2)33-27(34)21-12-13-32-26(17-21)28(3,4)5/h10-18H,1-9H3,(H,33,34)
• InChIKey: AZQDFBPOIQFOSV-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 60.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.45
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
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 2-tert-butyl-N-[4-methyl-3-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine-4-carboxamide?

The IUPAC name of 2-tert-butyl-N-[4-methyl-3-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine-4-carboxamide (CID 168929975) is 2-tert-butyl-N-[4-methyl-3-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine-4-carboxamide.

What is the SMILES notation for 2-tert-butyl-N-[4-methyl-3-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine-4-carboxamide?

The canonical SMILES for 2-tert-butyl-N-[4-methyl-3-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine-4-carboxamide is Cc1cc(B2OC(C)(C)C(C)(C)O2)cc(-c2cc(NC(=O)c3ccnc(C(C)(C)C)c3)ccc2C)c1.

What is the InChIKey of 2-tert-butyl-N-[4-methyl-3-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine-4-carboxamide?

The InChIKey is AZQDFBPOIQFOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37BN2O3/c1-19-14-22(16-23(15-19)31-35-29(6,7)30(8,9)36-31)25-18-24(11-10-20(25)2)33-27(34)21-12-13-32-26(17-21)28(3,4)5/h10-18H,1-9H3,(H,33,34).

What are the key properties of 2-tert-butyl-N-[4-methyl-3-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine-4-carboxamide?

2-tert-butyl-N-[4-methyl-3-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine-4-carboxamide has a molecular weight of 484.45 g/mol, XLogP of 6.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-N-[4-methyl-3-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine-4-carboxamide is sourced from PubChem (CID 168929975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).