2,6-bis[2-[6-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-2-pyridinyl]ethynyl]pyridine

C41H51N3O2 — CID 101195744

About 2,6-bis[2-[6-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-2-pyridinyl]ethynyl]pyridine

2,6-bis[2-[6-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-2-pyridinyl]ethynyl]pyridine (PubChem CID 101195744) has the molecular formula C41H51N3O2 and a molecular weight of 617.88 g/mol. Its IUPAC name is 2,6-bis[2-[6-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-2-pyridinyl]ethynyl]pyridine.

Molecular Properties

• Compound Name: 2,6-bis[2-[6-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-2-pyridinyl]ethynyl]pyridine
• PubChem CID: 101195744
• Molecular Formula: C41H51N3O2
• Molecular Weight: 617.88 g/mol
• Exact Mass: 617.40
• IUPAC Name: 2,6-bis[2-[6-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-2-pyridinyl]ethynyl]pyridine
• SMILES: CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OCc1cccc(C#Cc2cccc(C#Cc3cccc(CO[C@@H]4C[C@H](C)CC[C@H]4C(C)C)n3)n2)n1
• InChI: InChI=1S/C41H51N3O2/c1-28(2)38-22-16-30(5)24-40(38)45-26-36-14-8-12-34(43-36)20-18-32-10-7-11-33(42-32)19-21-35-13-9-15-37(44-35)27-46-41-25-31(6)17-23-39(41)29(3)4/h7-15,28-31,38-41H,16-17,22-27H2,1-6H3/t30-,31-,38+,39+,40-,41-/m1/s1
• InChIKey: IBFMJYMFBVHVCD-TZZPOHMESA-N
• XLogP: 8.63
• TPSA: 57.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.88
LogP ≤ 5	8.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[2-[6-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-2-pyridinyl]ethynyl]pyridine?

The IUPAC name of 2,6-bis[2-[6-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-2-pyridinyl]ethynyl]pyridine (CID 101195744) is 2,6-bis[2-[6-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-2-pyridinyl]ethynyl]pyridine.

What is the SMILES notation for 2,6-bis[2-[6-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-2-pyridinyl]ethynyl]pyridine?

The canonical SMILES for 2,6-bis[2-[6-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-2-pyridinyl]ethynyl]pyridine is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OCc1cccc(C#Cc2cccc(C#Cc3cccc(CO[C@@H]4C[C@H](C)CC[C@H]4C(C)C)n3)n2)n1.

What is the InChIKey of 2,6-bis[2-[6-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-2-pyridinyl]ethynyl]pyridine?

The InChIKey is IBFMJYMFBVHVCD-TZZPOHMESA-N. The full InChI is InChI=1S/C41H51N3O2/c1-28(2)38-22-16-30(5)24-40(38)45-26-36-14-8-12-34(43-36)20-18-32-10-7-11-33(42-32)19-21-35-13-9-15-37(44-35)27-46-41-25-31(6)17-23-39(41)29(3)4/h7-15,28-31,38-41H,16-17,22-27H2,1-6H3/t30-,31-,38+,39+,40-,41-/m1/s1.

What are the key properties of 2,6-bis[2-[6-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-2-pyridinyl]ethynyl]pyridine?

2,6-bis[2-[6-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-2-pyridinyl]ethynyl]pyridine has a molecular weight of 617.88 g/mol, XLogP of 8.63, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-bis[2-[6-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-2-pyridinyl]ethynyl]pyridine is sourced from PubChem (CID 101195744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).