4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl 2-[3-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxycarbonyl)-2-pyridinyl]pyridine-3-carboxylate

C30H18F26N2O4 — CID 102502707

About 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl 2-[3-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxycarbonyl)-2-pyridinyl]pyridine-3-carboxylate

4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl 2-[3-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxycarbonyl)-2-pyridinyl]pyridine-3-carboxylate (PubChem CID 102502707) has the molecular formula C30H18F26N2O4 and a molecular weight of 964.43 g/mol. Its IUPAC name is 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl 2-[3-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxycarbonyl)-2-pyridinyl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl 2-[3-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxycarbonyl)-2-pyridinyl]pyridine-3-carboxylate
• PubChem CID: 102502707
• Molecular Formula: C30H18F26N2O4
• Molecular Weight: 964.43 g/mol
• Exact Mass: 964.09
• IUPAC Name: 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl 2-[3-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxycarbonyl)-2-pyridinyl]pyridine-3-carboxylate
• SMILES: O=C(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1cccnc1-c1ncccc1C(=O)OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C30H18F26N2O4/c31-19(32,21(35,36)23(39,40)25(43,44)27(47,48)29(51,52)53)7-3-11-61-17(59)13-5-1-9-57-15(13)16-14(6-2-10-58-16)18(60)62-12-4-8-20(33,34)22(37,38)24(41,42)26(45,46)28(49,50)30(54,55)56/h1-2,5-6,9-10H,3-4,7-8,11-12H2
• InChIKey: YCSFVMKGHVGADE-UHFFFAOYSA-N
• XLogP: 11.50
• TPSA: 78.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	964.43
LogP ≤ 5	11.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl 2-[3-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxycarbonyl)-2-pyridinyl]pyridine-3-carboxylate?

The IUPAC name of 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl 2-[3-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxycarbonyl)-2-pyridinyl]pyridine-3-carboxylate (CID 102502707) is 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl 2-[3-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxycarbonyl)-2-pyridinyl]pyridine-3-carboxylate.

What is the SMILES notation for 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl 2-[3-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxycarbonyl)-2-pyridinyl]pyridine-3-carboxylate?

The canonical SMILES for 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl 2-[3-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxycarbonyl)-2-pyridinyl]pyridine-3-carboxylate is O=C(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1cccnc1-c1ncccc1C(=O)OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl 2-[3-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxycarbonyl)-2-pyridinyl]pyridine-3-carboxylate?

The InChIKey is YCSFVMKGHVGADE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18F26N2O4/c31-19(32,21(35,36)23(39,40)25(43,44)27(47,48)29(51,52)53)7-3-11-61-17(59)13-5-1-9-57-15(13)16-14(6-2-10-58-16)18(60)62-12-4-8-20(33,34)22(37,38)24(41,42)26(45,46)28(49,50)30(54,55)56/h1-2,5-6,9-10H,3-4,7-8,11-12H2.

What are the key properties of 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl 2-[3-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxycarbonyl)-2-pyridinyl]pyridine-3-carboxylate?

4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl 2-[3-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxycarbonyl)-2-pyridinyl]pyridine-3-carboxylate has a molecular weight of 964.43 g/mol, XLogP of 11.50, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl 2-[3-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxycarbonyl)-2-pyridinyl]pyridine-3-carboxylate is sourced from PubChem (CID 102502707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).