(3aR,8bS)-8b-tert-butyl-2-[3-[10-(4-tert-butyl-2-pyridinyl)-2,7,9,9-tetramethylacridin-3-yl]oxy-5-(2,4,6-trimethylphenyl)phenyl]-4,4-dideuterio-3a,6,7-trimethylindeno[2,1-d][1,3]oxazole

C58H65N3O2 — CID 170932639

IUPAC(3aR,8bS)-8b-tert-butyl-2-[3-[10-(4-tert-butyl-2-pyridinyl)-2,7,9,9-tetramethylacridin-3-yl]oxy-5-(2,4,6-trimethylphenyl)phenyl]-4,4-dideuterio-3a,6,7-trimethylindeno[2,1-d][1,3]oxazole
SMILES[2H]C1([2H])c2cc(C)c(C)cc2[C@]2(C(C)(C)C)OC(c3cc(Oc4cc5c(cc4C)C(C)(C)c4cc(C)ccc4N5c4cc(C(C)(C)C)ccn4)cc(-c4c(C)cc(C)cc4C)c3)=N[C@]12C
InChIInChI=1S/C58H65N3O2/c1-33-17-18-48-46(23-33)56(14,15)47-26-37(5)50(31-49(47)61(48)51-30-43(19-20-59-51)54(8,9)10)62-44-28-40(52-38(6)21-34(2)22-39(52)7)27-41(29-44)53-60-57(16)32-42-24-35(3)36(4)25-45(42)58(57,63-53)55(11,12)13/h17-31H,32H2,1-16H3/t57-,58-/m1/s1/i32D2
InChIKeySSWJDTFYOSHOFC-LAHZWLPZSA-N
MW838.19 g/mol
LogP15.14
Rot. Bonds5

About (3aR,8bS)-8b-tert-butyl-2-[3-[10-(4-tert-butyl-2-pyridinyl)-2,7,9,9-tetramethylacridin-3-yl]oxy-5-(2,4,6-trimethylphenyl)phenyl]-4,4-dideuterio-3a,6,7-trimethylindeno[2,1-d][1,3]oxazole

(3aR,8bS)-8b-tert-butyl-2-[3-[10-(4-tert-butyl-2-pyridinyl)-2,7,9,9-tetramethylacridin-3-yl]oxy-5-(2,4,6-trimethylphenyl)phenyl]-4,4-dideuterio-3a,6,7-trimethylindeno[2,1-d][1,3]oxazole (PubChem CID 170932639) has the molecular formula C58H65N3O2 and a molecular weight of 838.19 g/mol. Its IUPAC name is (3aR,8bS)-8b-tert-butyl-2-[3-[10-(4-tert-butyl-2-pyridinyl)-2,7,9,9-tetramethylacridin-3-yl]oxy-5-(2,4,6-trimethylphenyl)phenyl]-4,4-dideuterio-3a,6,7-trimethylindeno[2,1-d][1,3]oxazole.

Molecular Properties

Compound Name(3aR,8bS)-8b-tert-butyl-2-[3-[10-(4-tert-butyl-2-pyridinyl)-2,7,9,9-tetramethylacridin-3-yl]oxy-5-(2,4,6-trimethylphenyl)phenyl]-4,4-dideuterio-3a,6,7-trimethylindeno[2,1-d][1,3]oxazole
PubChem CID170932639
Molecular FormulaC58H65N3O2
Molecular Weight838.19 g/mol
Exact Mass837.52
IUPAC Name(3aR,8bS)-8b-tert-butyl-2-[3-[10-(4-tert-butyl-2-pyridinyl)-2,7,9,9-tetramethylacridin-3-yl]oxy-5-(2,4,6-trimethylphenyl)phenyl]-4,4-dideuterio-3a,6,7-trimethylindeno[2,1-d][1,3]oxazole
SMILES[2H]C1([2H])c2cc(C)c(C)cc2[C@]2(C(C)(C)C)OC(c3cc(Oc4cc5c(cc4C)C(C)(C)c4cc(C)ccc4N5c4cc(C(C)(C)C)ccn4)cc(-c4c(C)cc(C)cc4C)c3)=N[C@]12C
InChIInChI=1S/C58H65N3O2/c1-33-17-18-48-46(23-33)56(14,15)47-26-37(5)50(31-49(47)61(48)51-30-43(19-20-59-51)54(8,9)10)62-44-28-40(52-38(6)21-34(2)22-39(52)7)27-41(29-44)53-60-57(16)32-42-24-35(3)36(4)25-45(42)58(57,63-53)55(11,12)13/h17-31H,32H2,1-16H3/t57-,58-/m1/s1/i32D2
InChIKeySSWJDTFYOSHOFC-LAHZWLPZSA-N
XLogP15.14
TPSA46.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.19
LogP ≤ 515.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aR,8bS)-8b-tert-butyl-2-[3-[10-(4-tert-butyl-2-pyridinyl)-2,7,9,9-tetramethylacridin-3-yl]oxy-5-(2,4,6-trimethylphenyl)phenyl]-4,4-dideuterio-3a,6,7-trimethylindeno[2,1-d][1,3]oxazole with MolForge

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Related Compounds

(3aR,8bR)-3a-tert-butyl-2-[3-tert-butyl-5-[(5,11,14,14,17-pentamethyl-8-thia-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-18-yl)oxy]phenyl]-4,4-dideuterio-6,7,8b-trimethylindeno[1,2-d][1,3]oxazole
CID 170935287
(3aS,11bR)-6,9-ditert-butyl-2-[3-[10-(4-tert-butyl-2-pyridinyl)-2,7,9,9-tetramethylacridin-3-yl]oxy-5-methylphenyl]-3-[2,6-di(propan-2-yl)phenyl]-3a-methyl-11bH-phenanthro[9,10-d]imidazole
CID 170932218
(3aS,9aS)-7-tert-butyl-2-[3-tert-butyl-5-[[10-(4-tert-butyl-2-pyridinyl)-2,7,9,9-tetramethyl-4H-acridin-4-id-3-yl]oxy]benzene-6-id-1-yl]-4,4-dideuterio-3a,6,8,9a-tetramethyl-9H-benzo[f][1,3]benzoxazole;platinum(2+)
CID 170934626
(3aR,8bR)-3a-tert-butyl-2-[3-[(10-tert-butyl-5,13,13,16-tetramethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-17-yl)oxy]-5-(2,4,6-trimethylphenyl)phenyl]-6,7,8b-trimethyl-4H-indeno[1,2-d][1,3]oxazole
CID 170934657
(3aR,8bS)-2-[3-[10-(4-tert-butyl-2-pyridinyl)-9,9-dimethylacridin-3-yl]oxy-5-propan-2-ylphenyl]-4,4-dideuterio-3a,5,6,8b-tetramethylindeno[2,1-d][1,3]oxazole
CID 170935186
(3aR,8bR)-3a-tert-butyl-2-[3-tert-butyl-5-[(5,10,13,13,16-pentamethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-17-yl)oxy]phenyl]-4,4-dideuterio-6,7,8b-trimethylindeno[1,2-d][1,3]oxazole
CID 170935120
(3aR,8bR)-3a-tert-butyl-2-[3-tert-butyl-5-[[10-(4-tert-butyl-2-pyridinyl)-3,7-dimethyl-1H-phenothiazin-1-id-2-yl]oxy]benzene-6-id-1-yl]-4,4-dideuterio-6,7,8b-trimethylindeno[1,2-d][1,3]oxazole;platinum(2+)
CID 170935478
10-(4-tert-butyl-2-pyridinyl)-3-[2-tert-butyl-4-(2,4,6-trimethylphenyl)-5-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9,9-dimethylacridine
CID 176783350
(4R)-4-tert-butyl-2-[3-tert-butyl-5-[[10-(4-tert-butyl-2-pyridinyl)-2,7,9,9-tetramethyl-4H-acridin-4-id-3-yl]oxy]benzene-6-id-1-yl]-4-methyl-5H-1,3-oxazole;platinum(2+)
CID 170935450
(4R)-2-[3-[(10-tert-butyl-13,13,16-trimethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-17-yl)oxy]-5-(2,4,6-trimethylphenyl)phenyl]-4-(2,4-dimethylpentan-3-yl)-4-methyl-5H-1,3-oxazole
CID 170935937
(4R)-2-[3-[3-(7-tert-butyl-3,5,5-trimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylphenoxy]-5-(2,4,6-trimethylphenyl)phenyl]-4-methyl-4-propan-2-yl-5H-1,3-oxazole
CID 170935877
(3aR,8bS)-8b-tert-butyl-2-[3-tert-butyl-5-[3-(7-tert-butyl-3,5,5-trimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylbenzene-2-id-1-yl]oxybenzene-6-id-1-yl]-3a,6,7-trimethyl-4H-indeno[2,1-d][1,3]oxazole;platinum(2+)
CID 170934919

Frequently Asked Questions

What is the IUPAC name of (3aR,8bS)-8b-tert-butyl-2-[3-[10-(4-tert-butyl-2-pyridinyl)-2,7,9,9-tetramethylacridin-3-yl]oxy-5-(2,4,6-trimethylphenyl)phenyl]-4,4-dideuterio-3a,6,7-trimethylindeno[2,1-d][1,3]oxazole?
The IUPAC name of (3aR,8bS)-8b-tert-butyl-2-[3-[10-(4-tert-butyl-2-pyridinyl)-2,7,9,9-tetramethylacridin-3-yl]oxy-5-(2,4,6-trimethylphenyl)phenyl]-4,4-dideuterio-3a,6,7-trimethylindeno[2,1-d][1,3]oxazole (CID 170932639) is (3aR,8bS)-8b-tert-butyl-2-[3-[10-(4-tert-butyl-2-pyridinyl)-2,7,9,9-tetramethylacridin-3-yl]oxy-5-(2,4,6-trimethylphenyl)phenyl]-4,4-dideuterio-3a,6,7-trimethylindeno[2,1-d][1,3]oxazole.
What is the SMILES notation for (3aR,8bS)-8b-tert-butyl-2-[3-[10-(4-tert-butyl-2-pyridinyl)-2,7,9,9-tetramethylacridin-3-yl]oxy-5-(2,4,6-trimethylphenyl)phenyl]-4,4-dideuterio-3a,6,7-trimethylindeno[2,1-d][1,3]oxazole?
The canonical SMILES for (3aR,8bS)-8b-tert-butyl-2-[3-[10-(4-tert-butyl-2-pyridinyl)-2,7,9,9-tetramethylacridin-3-yl]oxy-5-(2,4,6-trimethylphenyl)phenyl]-4,4-dideuterio-3a,6,7-trimethylindeno[2,1-d][1,3]oxazole is [2H]C1([2H])c2cc(C)c(C)cc2[C@]2(C(C)(C)C)OC(c3cc(Oc4cc5c(cc4C)C(C)(C)c4cc(C)ccc4N5c4cc(C(C)(C)C)ccn4)cc(-c4c(C)cc(C)cc4C)c3)=N[C@]12C.
What is the InChIKey of (3aR,8bS)-8b-tert-butyl-2-[3-[10-(4-tert-butyl-2-pyridinyl)-2,7,9,9-tetramethylacridin-3-yl]oxy-5-(2,4,6-trimethylphenyl)phenyl]-4,4-dideuterio-3a,6,7-trimethylindeno[2,1-d][1,3]oxazole?
The InChIKey is SSWJDTFYOSHOFC-LAHZWLPZSA-N. The full InChI is InChI=1S/C58H65N3O2/c1-33-17-18-48-46(23-33)56(14,15)47-26-37(5)50(31-49(47)61(48)51-30-43(19-20-59-51)54(8,9)10)62-44-28-40(52-38(6)21-34(2)22-39(52)7)27-41(29-44)53-60-57(16)32-42-24-35(3)36(4)25-45(42)58(57,63-53)55(11,12)13/h17-31H,32H2,1-16H3/t57-,58-/m1/s1/i32D2.
What are the key properties of (3aR,8bS)-8b-tert-butyl-2-[3-[10-(4-tert-butyl-2-pyridinyl)-2,7,9,9-tetramethylacridin-3-yl]oxy-5-(2,4,6-trimethylphenyl)phenyl]-4,4-dideuterio-3a,6,7-trimethylindeno[2,1-d][1,3]oxazole?
(3aR,8bS)-8b-tert-butyl-2-[3-[10-(4-tert-butyl-2-pyridinyl)-2,7,9,9-tetramethylacridin-3-yl]oxy-5-(2,4,6-trimethylphenyl)phenyl]-4,4-dideuterio-3a,6,7-trimethylindeno[2,1-d][1,3]oxazole has a molecular weight of 838.19 g/mol, XLogP of 15.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8bS)-8b-tert-butyl-2-[3-[10-(4-tert-butyl-2-pyridinyl)-2,7,9,9-tetramethylacridin-3-yl]oxy-5-(2,4,6-trimethylphenyl)phenyl]-4,4-dideuterio-3a,6,7-trimethylindeno[2,1-d][1,3]oxazole is sourced from PubChem (CID 170932639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).