2-[6-[5-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-3-phenyl-2-(trideuteriomethyl)phenoxy]-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl]-4-[4-(1-deuterio-3,3,5,5-tetramethylcyclohexyl)-2,4-dimethylcyclohexyl]-5-methylpyridine

C64H66N2O2 — CID 162771080

About 2-[6-[5-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-3-phenyl-2-(trideuteriomethyl)phenoxy]-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl]-4-[4-(1-deuterio-3,3,5,5-tetramethylcyclohexyl)-2,4-dimethylcyclohexyl]-5-methylpyridine

2-[6-[5-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-3-phenyl-2-(trideuteriomethyl)phenoxy]-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl]-4-[4-(1-deuterio-3,3,5,5-tetramethylcyclohexyl)-2,4-dimethylcyclohexyl]-5-methylpyridine (PubChem CID 162771080) has the molecular formula C64H66N2O2 and a molecular weight of 905.31 g/mol. Its IUPAC name is 2-[6-[5-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-3-phenyl-2-(trideuteriomethyl)phenoxy]-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl]-4-[4-(1-deuterio-3,3,5,5-tetramethylcyclohexyl)-2,4-dimethylcyclohexyl]-5-methylpyridine.

Molecular Properties

• Compound Name: 2-[6-[5-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-3-phenyl-2-(trideuteriomethyl)phenoxy]-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl]-4-[4-(1-deuterio-3,3,5,5-tetramethylcyclohexyl)-2,4-dimethylcyclohexyl]-5-methylpyridine
• PubChem CID: 162771080
• Molecular Formula: C64H66N2O2
• Molecular Weight: 905.31 g/mol
• Exact Mass: 904.58
• IUPAC Name: 2-[6-[5-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-3-phenyl-2-(trideuteriomethyl)phenoxy]-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl]-4-[4-(1-deuterio-3,3,5,5-tetramethylcyclohexyl)-2,4-dimethylcyclohexyl]-5-methylpyridine
• SMILES: [2H]C([2H])([2H])c1cnc(-c2cc(Oc3cc(-c4cc(C5CCC(C)(C6([2H])CC(C)(C)CC(C)(C)C6)CC5C)c(C)cn4)c4oc5cc6c(ccc7ccccc76)cc5c4c3)c(C([2H])([2H])[2H])c(-c3ccccc3)c2)cc1C([2H])([2H])[2H]
• InChI: InChI=1S/C64H66N2O2/c1-38-24-57(65-35-40(38)3)46-26-52(43-16-12-11-13-17-43)42(5)59(27-46)67-48-28-55-54-25-45-21-20-44-18-14-15-19-50(44)53(45)31-60(54)68-61(55)56(29-48)58-30-51(41(4)36-66-58)49-22-23-64(10,32-39(49)2)47-33-62(6,7)37-63(8,9)34-47/h11-21,24-31,35-36,39,47,49H,22-23,32-34,37H2,1-10H3/i1D3,3D3,5D3,47D
• InChIKey: PQRULYSBYGVDMS-BAXLBFKRSA-N
• XLogP: 18.47
• TPSA: 48.15 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	905.31
LogP ≤ 5	18.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-[5-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-3-phenyl-2-(trideuteriomethyl)phenoxy]-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl]-4-[4-(1-deuterio-3,3,5,5-tetramethylcyclohexyl)-2,4-dimethylcyclohexyl]-5-methylpyridine?

The IUPAC name of 2-[6-[5-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-3-phenyl-2-(trideuteriomethyl)phenoxy]-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl]-4-[4-(1-deuterio-3,3,5,5-tetramethylcyclohexyl)-2,4-dimethylcyclohexyl]-5-methylpyridine (CID 162771080) is 2-[6-[5-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-3-phenyl-2-(trideuteriomethyl)phenoxy]-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl]-4-[4-(1-deuterio-3,3,5,5-tetramethylcyclohexyl)-2,4-dimethylcyclohexyl]-5-methylpyridine.

What is the SMILES notation for 2-[6-[5-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-3-phenyl-2-(trideuteriomethyl)phenoxy]-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl]-4-[4-(1-deuterio-3,3,5,5-tetramethylcyclohexyl)-2,4-dimethylcyclohexyl]-5-methylpyridine?

The canonical SMILES for 2-[6-[5-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-3-phenyl-2-(trideuteriomethyl)phenoxy]-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl]-4-[4-(1-deuterio-3,3,5,5-tetramethylcyclohexyl)-2,4-dimethylcyclohexyl]-5-methylpyridine is [2H]C([2H])([2H])c1cnc(-c2cc(Oc3cc(-c4cc(C5CCC(C)(C6([2H])CC(C)(C)CC(C)(C)C6)CC5C)c(C)cn4)c4oc5cc6c(ccc7ccccc76)cc5c4c3)c(C([2H])([2H])[2H])c(-c3ccccc3)c2)cc1C([2H])([2H])[2H].

What is the InChIKey of 2-[6-[5-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-3-phenyl-2-(trideuteriomethyl)phenoxy]-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl]-4-[4-(1-deuterio-3,3,5,5-tetramethylcyclohexyl)-2,4-dimethylcyclohexyl]-5-methylpyridine?

The InChIKey is PQRULYSBYGVDMS-BAXLBFKRSA-N. The full InChI is InChI=1S/C64H66N2O2/c1-38-24-57(65-35-40(38)3)46-26-52(43-16-12-11-13-17-43)42(5)59(27-46)67-48-28-55-54-25-45-21-20-44-18-14-15-19-50(44)53(45)31-60(54)68-61(55)56(29-48)58-30-51(41(4)36-66-58)49-22-23-64(10,32-39(49)2)47-33-62(6,7)37-63(8,9)34-47/h11-21,24-31,35-36,39,47,49H,22-23,32-34,37H2,1-10H3/i1D3,3D3,5D3,47D.

What are the key properties of 2-[6-[5-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-3-phenyl-2-(trideuteriomethyl)phenoxy]-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl]-4-[4-(1-deuterio-3,3,5,5-tetramethylcyclohexyl)-2,4-dimethylcyclohexyl]-5-methylpyridine?

2-[6-[5-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-3-phenyl-2-(trideuteriomethyl)phenoxy]-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl]-4-[4-(1-deuterio-3,3,5,5-tetramethylcyclohexyl)-2,4-dimethylcyclohexyl]-5-methylpyridine has a molecular weight of 905.31 g/mol, XLogP of 18.47, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[5-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-3-phenyl-2-(trideuteriomethyl)phenoxy]-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl]-4-[4-(1-deuterio-3,3,5,5-tetramethylcyclohexyl)-2,4-dimethylcyclohexyl]-5-methylpyridine is sourced from PubChem (CID 162771080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).