2-[2-[5-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-3-phenyl-2-(trideuteriomethyl)phenoxy]-7-methyldibenzofuran-4-yl]-4-[4-(1-deuterio-3,3,5,5-tetramethylcyclohexyl)-2,4-dimethylcyclohexyl]-5-methylpyridine

C57H64N2O2 — CID 163493074

IUPAC2-[2-[5-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-3-phenyl-2-(trideuteriomethyl)phenoxy]-7-methyldibenzofuran-4-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)c4oc5cc(C)ccc5c4c3)c(C([2H])([2H])[2H])c(-c3ccccc3)c2)cc1C([2H])([2H])[2H]
InChIInChI=1S/C57H64N2O2/c1-34-17-18-45-48-25-43(60-52-24-41(50-22-35(2)37(4)31-58-50)23-47(39(52)6)40-15-13-12-14-16-40)26-49(54(48)61-53(45)21-34)51-27-46(38(5)32-59-51)44-19-20-57(11,28-36(44)3)42-29-55(7,8)33-56(9,10)30-42/h12-18,21-27,31-32,36,42,44H,19-20,28-30,33H2,1-11H3/i2D3,4D3,6D3,42D
InChIKeyQCHFTSHMVWGLQQ-CKDUDPRSSA-N
MW819.21 g/mol
LogP16.47
Rot. Bonds10

About 2-[2-[5-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-3-phenyl-2-(trideuteriomethyl)phenoxy]-7-methyldibenzofuran-4-yl]-4-[4-(1-deuterio-3,3,5,5-tetramethylcyclohexyl)-2,4-dimethylcyclohexyl]-5-methylpyridine

2-[2-[5-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-3-phenyl-2-(trideuteriomethyl)phenoxy]-7-methyldibenzofuran-4-yl]-4-[4-(1-deuterio-3,3,5,5-tetramethylcyclohexyl)-2,4-dimethylcyclohexyl]-5-methylpyridine (PubChem CID 163493074) has the molecular formula C57H64N2O2 and a molecular weight of 819.21 g/mol. Its IUPAC name is 2-[2-[5-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-3-phenyl-2-(trideuteriomethyl)phenoxy]-7-methyldibenzofuran-4-yl]-4-[4-(1-deuterio-3,3,5,5-tetramethylcyclohexyl)-2,4-dimethylcyclohexyl]-5-methylpyridine.

Molecular Properties

Compound Name2-[2-[5-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-3-phenyl-2-(trideuteriomethyl)phenoxy]-7-methyldibenzofuran-4-yl]-4-[4-(1-deuterio-3,3,5,5-tetramethylcyclohexyl)-2,4-dimethylcyclohexyl]-5-methylpyridine
PubChem CID163493074
Molecular FormulaC57H64N2O2
Molecular Weight819.21 g/mol
Exact Mass818.56
IUPAC Name2-[2-[5-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-3-phenyl-2-(trideuteriomethyl)phenoxy]-7-methyldibenzofuran-4-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)c4oc5cc(C)ccc5c4c3)c(C([2H])([2H])[2H])c(-c3ccccc3)c2)cc1C([2H])([2H])[2H]
InChIInChI=1S/C57H64N2O2/c1-34-17-18-45-48-25-43(60-52-24-41(50-22-35(2)37(4)31-58-50)23-47(39(52)6)40-15-13-12-14-16-40)26-49(54(48)61-53(45)21-34)51-27-46(38(5)32-59-51)44-19-20-57(11,28-36(44)3)42-29-55(7,8)33-56(9,10)30-42/h12-18,21-27,31-32,36,42,44H,19-20,28-30,33H2,1-11H3/i2D3,4D3,6D3,42D
InChIKeyQCHFTSHMVWGLQQ-CKDUDPRSSA-N
XLogP16.47
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.21
LogP ≤ 516.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[2-[5-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-3-phenyl-2-(trideuteriomethyl)phenoxy]-7-methyldibenzofuran-4-yl]-4-[4-(1-deuterio-3,3,5,5-tetramethylcyclohexyl)-2,4-dimethylcyclohexyl]-5-methylpyridine with MolForge

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Related Compounds

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
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
2-[2-[5-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-3-phenyl-2-(trideuteriomethyl)phenoxy]-7-(trideuteriomethyl)dibenzofuran-4-yl]-4-[4-(1-deuterio-3,3,4,4,5,5-hexamethylcyclohexyl)-2-methylphenyl]-5-methylpyridine
CID 172526091
2-[2-[5-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-3-phenyl-2-(trideuteriomethyl)phenoxy]dibenzofuran-4-yl]-4-(2,4-dimethylphenyl)-5-methylpyridine
CID 162771227
6-[5-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-3-phenyl-2-(trideuteriomethyl)phenoxy]-8-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2-methylphenyl]-5-methyl-2-pyridinyl]-2-methyl-[1]benzofuro[2,3-b]pyridine
CID 163785591
2-[8-[5-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-3-phenyl-2-(trideuteriomethyl)benzene-6-id-1-yl]oxy-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl]-4-[4-(1-deuterio-3,3,5,5-tetramethylcyclohexyl)-2,4-dimethylcyclohexyl]-5-methylpyridine;platinum(2+)
CID 162771247
2-[2-[5-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-3-phenyl-2-(trideuteriomethyl)benzene-6-id-1-yl]oxy-3H-naphtho[2,3-b][1]benzofuran-3-id-4-yl]-4-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2,4-dimethylcyclohexyl]-5-methylpyridine;2-[2-[5-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-3-phenyl-2-(trideuteriomethyl)benzene-6-id-1-yl]oxy-3H-naphtho[2,3-b][1]benzofuran-3-id-4-yl]-4-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2-methylcyclohexyl]-2,4-dimethylcyclohexyl]-5-methylpyridine;2-[2-[5-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-3-phenyl-2-(trideuteriomethyl)benzene-6-id-1-yl]oxy-3H-naphtho[2,3-b][1]benzofuran-3-id-4-yl]-4-[4-(1-deuterio-3,3,5,5-tetramethylcyclohexyl)-2,4-dimethylcyclohexyl]-5-methylpyridine;tris(platinum(2+))
CID 163975490
(2Z,4E)-5-[3-[4-[4-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2-methylphenyl]-2-methylphenyl]-5-methyl-2-pyridinyl]-7-(trideuteriomethyl)dibenzofuran-2-yl]oxy-5-phenyl-4-(trideuteriomethyl)phenyl]-2,3-bis(trideuteriomethyl)hexa-2,4-dien-1-imine
CID 172526071
CID 162771188
CID 162771188
2-[3-[3-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-5-phenylbenzene-2-id-1-yl]oxybenzene-2-id-1-yl]-5-methyl-4-(2,4,4-trimethylcyclohexyl)pyridine;platinum(2+)
CID 162771081
4-(1-deuterio-4,4-dimethylcyclohexyl)-5-(trideuteriomethyl)-2-(3H-triphenylen-3-id-2-yl)pyridine;4-(3-deuteriospiro[5.5]undecan-3-yl)-5-(trideuteriomethyl)-2-(3H-triphenylen-3-id-2-yl)pyridine;4-(1-deuterio-3,3,5,5-tetramethylcyclohexyl)-5-(trideuteriomethyl)-2-(3H-triphenylen-3-id-2-yl)pyridine;tris(iridium);tris(4-methyl-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine)
CID 159081729
CID 162771228
CID 162771228

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-3-phenyl-2-(trideuteriomethyl)phenoxy]-7-methyldibenzofuran-4-yl]-4-[4-(1-deuterio-3,3,5,5-tetramethylcyclohexyl)-2,4-dimethylcyclohexyl]-5-methylpyridine?
The IUPAC name of 2-[2-[5-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-3-phenyl-2-(trideuteriomethyl)phenoxy]-7-methyldibenzofuran-4-yl]-4-[4-(1-deuterio-3,3,5,5-tetramethylcyclohexyl)-2,4-dimethylcyclohexyl]-5-methylpyridine (CID 163493074) is 2-[2-[5-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-3-phenyl-2-(trideuteriomethyl)phenoxy]-7-methyldibenzofuran-4-yl]-4-[4-(1-deuterio-3,3,5,5-tetramethylcyclohexyl)-2,4-dimethylcyclohexyl]-5-methylpyridine.
What is the SMILES notation for 2-[2-[5-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-3-phenyl-2-(trideuteriomethyl)phenoxy]-7-methyldibenzofuran-4-yl]-4-[4-(1-deuterio-3,3,5,5-tetramethylcyclohexyl)-2,4-dimethylcyclohexyl]-5-methylpyridine?
The canonical SMILES for 2-[2-[5-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-3-phenyl-2-(trideuteriomethyl)phenoxy]-7-methyldibenzofuran-4-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)c4oc5cc(C)ccc5c4c3)c(C([2H])([2H])[2H])c(-c3ccccc3)c2)cc1C([2H])([2H])[2H].
What is the InChIKey of 2-[2-[5-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-3-phenyl-2-(trideuteriomethyl)phenoxy]-7-methyldibenzofuran-4-yl]-4-[4-(1-deuterio-3,3,5,5-tetramethylcyclohexyl)-2,4-dimethylcyclohexyl]-5-methylpyridine?
The InChIKey is QCHFTSHMVWGLQQ-CKDUDPRSSA-N. The full InChI is InChI=1S/C57H64N2O2/c1-34-17-18-45-48-25-43(60-52-24-41(50-22-35(2)37(4)31-58-50)23-47(39(52)6)40-15-13-12-14-16-40)26-49(54(48)61-53(45)21-34)51-27-46(38(5)32-59-51)44-19-20-57(11,28-36(44)3)42-29-55(7,8)33-56(9,10)30-42/h12-18,21-27,31-32,36,42,44H,19-20,28-30,33H2,1-11H3/i2D3,4D3,6D3,42D.
What are the key properties of 2-[2-[5-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-3-phenyl-2-(trideuteriomethyl)phenoxy]-7-methyldibenzofuran-4-yl]-4-[4-(1-deuterio-3,3,5,5-tetramethylcyclohexyl)-2,4-dimethylcyclohexyl]-5-methylpyridine?
2-[2-[5-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-3-phenyl-2-(trideuteriomethyl)phenoxy]-7-methyldibenzofuran-4-yl]-4-[4-(1-deuterio-3,3,5,5-tetramethylcyclohexyl)-2,4-dimethylcyclohexyl]-5-methylpyridine has a molecular weight of 819.21 g/mol, XLogP of 16.47, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-3-phenyl-2-(trideuteriomethyl)phenoxy]-7-methyldibenzofuran-4-yl]-4-[4-(1-deuterio-3,3,5,5-tetramethylcyclohexyl)-2,4-dimethylcyclohexyl]-5-methylpyridine is sourced from PubChem (CID 163493074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).