2-[7-[5-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-3-phenyl-2-(trideuteriomethyl)phenoxy]-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl]-4-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2-methylcyclohexyl]-2,4-dimethylcyclohexyl]-5-methylpyridine

C69H74N2O2 — CID 162771189

About 2-[7-[5-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-3-phenyl-2-(trideuteriomethyl)phenoxy]-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl]-4-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2-methylcyclohexyl]-2,4-dimethylcyclohexyl]-5-methylpyridine

2-[7-[5-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-3-phenyl-2-(trideuteriomethyl)phenoxy]-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl]-4-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2-methylcyclohexyl]-2,4-dimethylcyclohexyl]-5-methylpyridine (PubChem CID 162771189) has the molecular formula C69H74N2O2 and a molecular weight of 973.42 g/mol. Its IUPAC name is 2-[7-[5-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-3-phenyl-2-(trideuteriomethyl)phenoxy]-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl]-4-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2-methylcyclohexyl]-2,4-dimethylcyclohexyl]-5-methylpyridine.

Molecular Properties

• Compound Name: 2-[7-[5-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-3-phenyl-2-(trideuteriomethyl)phenoxy]-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl]-4-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2-methylcyclohexyl]-2,4-dimethylcyclohexyl]-5-methylpyridine
• PubChem CID: 162771189
• Molecular Formula: C69H74N2O2
• Molecular Weight: 973.42 g/mol
• Exact Mass: 972.64
• IUPAC Name: 2-[7-[5-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-3-phenyl-2-(trideuteriomethyl)phenoxy]-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl]-4-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2-methylcyclohexyl]-2,4-dimethylcyclohexyl]-5-methylpyridine
• SMILES: [2H]C([2H])([2H])c1cnc(-c2cc(Oc3cc(-c4cc(C5CCC(C)(C6CCC(C7([2H])CCC(C)(C)CC7)CC6C)CC5C)c(C)cn4)c4oc5c(ccc6ccc7ccccc7c65)c4c3)c(C([2H])([2H])[2H])c(-c3ccccc3)c2)cc1C([2H])([2H])[2H]
• InChI: InChI=1S/C69H74N2O2/c1-41-32-62(70-39-44(41)4)52-33-58(48-15-11-10-12-16-48)46(6)64(34-52)72-53-35-59-56-23-21-50-20-19-49-17-13-14-18-55(49)65(50)67(56)73-66(59)60(36-53)63-37-57(45(5)40-71-63)54-27-30-69(9,38-43(54)3)61-24-22-51(31-42(61)2)47-25-28-68(7,8)29-26-47/h10-21,23,32-37,39-40,42-43,47,51,54,61H,22,24-31,38H2,1-9H3/i1D3,4D3,6D3,47D
• InChIKey: ZGVZCYKZDWCJGB-MFBLDKQFSA-N
• XLogP: 19.89
• TPSA: 48.15 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	973.42
LogP ≤ 5	19.89
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-[7-[5-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-3-phenyl-2-(trideuteriomethyl)phenoxy]-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl]-4-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2-methylcyclohexyl]-2,4-dimethylcyclohexyl]-5-methylpyridine?

The IUPAC name of 2-[7-[5-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-3-phenyl-2-(trideuteriomethyl)phenoxy]-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl]-4-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2-methylcyclohexyl]-2,4-dimethylcyclohexyl]-5-methylpyridine (CID 162771189) is 2-[7-[5-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-3-phenyl-2-(trideuteriomethyl)phenoxy]-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl]-4-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2-methylcyclohexyl]-2,4-dimethylcyclohexyl]-5-methylpyridine.

What is the SMILES notation for 2-[7-[5-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-3-phenyl-2-(trideuteriomethyl)phenoxy]-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl]-4-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2-methylcyclohexyl]-2,4-dimethylcyclohexyl]-5-methylpyridine?

The canonical SMILES for 2-[7-[5-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-3-phenyl-2-(trideuteriomethyl)phenoxy]-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl]-4-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2-methylcyclohexyl]-2,4-dimethylcyclohexyl]-5-methylpyridine is [2H]C([2H])([2H])c1cnc(-c2cc(Oc3cc(-c4cc(C5CCC(C)(C6CCC(C7([2H])CCC(C)(C)CC7)CC6C)CC5C)c(C)cn4)c4oc5c(ccc6ccc7ccccc7c65)c4c3)c(C([2H])([2H])[2H])c(-c3ccccc3)c2)cc1C([2H])([2H])[2H].

What is the InChIKey of 2-[7-[5-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-3-phenyl-2-(trideuteriomethyl)phenoxy]-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl]-4-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2-methylcyclohexyl]-2,4-dimethylcyclohexyl]-5-methylpyridine?

The InChIKey is ZGVZCYKZDWCJGB-MFBLDKQFSA-N. The full InChI is InChI=1S/C69H74N2O2/c1-41-32-62(70-39-44(41)4)52-33-58(48-15-11-10-12-16-48)46(6)64(34-52)72-53-35-59-56-23-21-50-20-19-49-17-13-14-18-55(49)65(50)67(56)73-66(59)60(36-53)63-37-57(45(5)40-71-63)54-27-30-69(9,38-43(54)3)61-24-22-51(31-42(61)2)47-25-28-68(7,8)29-26-47/h10-21,23,32-37,39-40,42-43,47,51,54,61H,22,24-31,38H2,1-9H3/i1D3,4D3,6D3,47D.

What are the key properties of 2-[7-[5-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-3-phenyl-2-(trideuteriomethyl)phenoxy]-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl]-4-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2-methylcyclohexyl]-2,4-dimethylcyclohexyl]-5-methylpyridine?

2-[7-[5-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-3-phenyl-2-(trideuteriomethyl)phenoxy]-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl]-4-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2-methylcyclohexyl]-2,4-dimethylcyclohexyl]-5-methylpyridine has a molecular weight of 973.42 g/mol, XLogP of 19.89, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[5-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-3-phenyl-2-(trideuteriomethyl)phenoxy]-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl]-4-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2-methylcyclohexyl]-2,4-dimethylcyclohexyl]-5-methylpyridine is sourced from PubChem (CID 162771189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).