(3aR,8bS)-5-tert-butyl-2-[3-[10-(4-tert-butyl-2-pyridinyl)-9,9-dimethylacridin-3-yl]oxy-5-pyridin-2-ylphenyl]-4,8b-dihydro-3aH-indeno[2,1-d][1,3]thiazole

C49H48N4OS — CID 170933157

IUPAC(3aR,8bS)-5-tert-butyl-2-[3-[10-(4-tert-butyl-2-pyridinyl)-9,9-dimethylacridin-3-yl]oxy-5-pyridin-2-ylphenyl]-4,8b-dihydro-3aH-indeno[2,1-d][1,3]thiazole
SMILESCC(C)(C)c1ccnc(N2c3ccccc3C(C)(C)c3ccc(Oc4cc(C5=N[C@@H]6Cc7c(cccc7C(C)(C)C)[C@@H]6S5)cc(-c5ccccn5)c4)cc32)c1
InChIInChI=1S/C49H48N4OS/c1-47(2,3)32-21-23-51-44(27-32)53-42-18-10-9-15-38(42)49(7,8)39-20-19-33(28-43(39)53)54-34-25-30(40-17-11-12-22-50-40)24-31(26-34)46-52-41-29-36-35(45(41)55-46)14-13-16-37(36)48(4,5)6/h9-28,41,45H,29H2,1-8H3/t41-,45+/m1/s1
InChIKeyXUALCOILUQZLQE-MCBPOFBKSA-N
MW741.02 g/mol
LogP12.80
Rot. Bonds5

About (3aR,8bS)-5-tert-butyl-2-[3-[10-(4-tert-butyl-2-pyridinyl)-9,9-dimethylacridin-3-yl]oxy-5-pyridin-2-ylphenyl]-4,8b-dihydro-3aH-indeno[2,1-d][1,3]thiazole

(3aR,8bS)-5-tert-butyl-2-[3-[10-(4-tert-butyl-2-pyridinyl)-9,9-dimethylacridin-3-yl]oxy-5-pyridin-2-ylphenyl]-4,8b-dihydro-3aH-indeno[2,1-d][1,3]thiazole (PubChem CID 170933157) has the molecular formula C49H48N4OS and a molecular weight of 741.02 g/mol. Its IUPAC name is (3aR,8bS)-5-tert-butyl-2-[3-[10-(4-tert-butyl-2-pyridinyl)-9,9-dimethylacridin-3-yl]oxy-5-pyridin-2-ylphenyl]-4,8b-dihydro-3aH-indeno[2,1-d][1,3]thiazole.

Molecular Properties

Compound Name(3aR,8bS)-5-tert-butyl-2-[3-[10-(4-tert-butyl-2-pyridinyl)-9,9-dimethylacridin-3-yl]oxy-5-pyridin-2-ylphenyl]-4,8b-dihydro-3aH-indeno[2,1-d][1,3]thiazole
PubChem CID170933157
Molecular FormulaC49H48N4OS
Molecular Weight741.02 g/mol
Exact Mass740.35
IUPAC Name(3aR,8bS)-5-tert-butyl-2-[3-[10-(4-tert-butyl-2-pyridinyl)-9,9-dimethylacridin-3-yl]oxy-5-pyridin-2-ylphenyl]-4,8b-dihydro-3aH-indeno[2,1-d][1,3]thiazole
SMILESCC(C)(C)c1ccnc(N2c3ccccc3C(C)(C)c3ccc(Oc4cc(C5=N[C@@H]6Cc7c(cccc7C(C)(C)C)[C@@H]6S5)cc(-c5ccccn5)c4)cc32)c1
InChIInChI=1S/C49H48N4OS/c1-47(2,3)32-21-23-51-44(27-32)53-42-18-10-9-15-38(42)49(7,8)39-20-19-33(28-43(39)53)54-34-25-30(40-17-11-12-22-50-40)24-31(26-34)46-52-41-29-36-35(45(41)55-46)14-13-16-37(36)48(4,5)6/h9-28,41,45H,29H2,1-8H3/t41-,45+/m1/s1
InChIKeyXUALCOILUQZLQE-MCBPOFBKSA-N
XLogP12.80
TPSA50.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.02
LogP ≤ 512.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3aR,8bS)-5-tert-butyl-2-[3-[10-(4-tert-butyl-2-pyridinyl)-9,9-dimethylacridin-3-yl]oxy-5-pyridin-2-ylphenyl]-4,8b-dihydro-3aH-indeno[2,1-d][1,3]thiazole with MolForge

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Related Compounds

(4R)-2-[3-[10-(4-tert-butyl-2-pyridinyl)-9,9-dimethylacridin-3-yl]oxy-5-pyridin-2-ylphenyl]-4-cyclohexyl-4,5-dihydro-1,3-oxazole
CID 170932670
CID 170935368
CID 170935368
(3aS,11bR)-2-[3-[10-(4-tert-butyl-2-pyridinyl)-9,9-dimethylacridin-3-yl]oxy-5-pyridin-2-ylphenyl]-5,7,8-trimethyl-3-(2,4,6-trimethylphenyl)-3a,11b-dihydrophenanthro[9,10-d]imidazole
CID 170933498
(3aS,11bR)-2-[3-[10-(4-tert-butyl-2-pyridinyl)-9,9-dimethylacridin-3-yl]oxy-5-methylphenyl]-5,6,7,8,9,10-hexamethyl-3-(2,3,4,5,6-pentamethylphenyl)-3a,11b-dihydrophenanthro[9,10-d]imidazole
CID 170935223
(4R)-4-tert-butyl-2-[3-[10-(4-tert-butyl-2-pyridinyl)-9,9-dimethylacridin-3-yl]oxy-5-propan-2-ylphenyl]-4-methyl-5H-1,3-oxazole
CID 170934988
10-(4-tert-butyl-2-pyridinyl)-3-[3-[4,6-ditert-butyl-3-(2,4-dimethylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-9,9-dimethylacridine
CID 176782437
(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
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
(2R,6S)-4-[2-[10-(4-tert-butyl-2-pyridinyl)-9,9-dimethylacridin-3-yl]oxy-4-pyridinyl]-2,6,9,10-tetramethyl-5-oxa-3,12-diazatricyclo[6.4.0.02,6]dodeca-1(12),3,8,10-tetraene
CID 170934286
[1-[3-[[10-(4-tert-butyl-2-pyridinyl)-10'-phenyl-9,9'-spirobi[acridine]-3-yl]oxy]phenyl]-3-(2,6-diphenylphenyl)benzimidazol-2-ylidene]platinum
CID 168796977
10-(4-tert-butyl-2-pyridinyl)-3-[3-(3,5-dimethyl-2H-imidazol-1-yl)phenoxy]-9,9-diethylacridine
CID 140893471
21,21-dimethyl-14-phenyl-10-pyridin-2-yl-7-(3-pyridin-2-ylphenoxy)-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene
CID 140953723

Frequently Asked Questions

What is the IUPAC name of (3aR,8bS)-5-tert-butyl-2-[3-[10-(4-tert-butyl-2-pyridinyl)-9,9-dimethylacridin-3-yl]oxy-5-pyridin-2-ylphenyl]-4,8b-dihydro-3aH-indeno[2,1-d][1,3]thiazole?
The IUPAC name of (3aR,8bS)-5-tert-butyl-2-[3-[10-(4-tert-butyl-2-pyridinyl)-9,9-dimethylacridin-3-yl]oxy-5-pyridin-2-ylphenyl]-4,8b-dihydro-3aH-indeno[2,1-d][1,3]thiazole (CID 170933157) is (3aR,8bS)-5-tert-butyl-2-[3-[10-(4-tert-butyl-2-pyridinyl)-9,9-dimethylacridin-3-yl]oxy-5-pyridin-2-ylphenyl]-4,8b-dihydro-3aH-indeno[2,1-d][1,3]thiazole.
What is the SMILES notation for (3aR,8bS)-5-tert-butyl-2-[3-[10-(4-tert-butyl-2-pyridinyl)-9,9-dimethylacridin-3-yl]oxy-5-pyridin-2-ylphenyl]-4,8b-dihydro-3aH-indeno[2,1-d][1,3]thiazole?
The canonical SMILES for (3aR,8bS)-5-tert-butyl-2-[3-[10-(4-tert-butyl-2-pyridinyl)-9,9-dimethylacridin-3-yl]oxy-5-pyridin-2-ylphenyl]-4,8b-dihydro-3aH-indeno[2,1-d][1,3]thiazole is CC(C)(C)c1ccnc(N2c3ccccc3C(C)(C)c3ccc(Oc4cc(C5=N[C@@H]6Cc7c(cccc7C(C)(C)C)[C@@H]6S5)cc(-c5ccccn5)c4)cc32)c1.
What is the InChIKey of (3aR,8bS)-5-tert-butyl-2-[3-[10-(4-tert-butyl-2-pyridinyl)-9,9-dimethylacridin-3-yl]oxy-5-pyridin-2-ylphenyl]-4,8b-dihydro-3aH-indeno[2,1-d][1,3]thiazole?
The InChIKey is XUALCOILUQZLQE-MCBPOFBKSA-N. The full InChI is InChI=1S/C49H48N4OS/c1-47(2,3)32-21-23-51-44(27-32)53-42-18-10-9-15-38(42)49(7,8)39-20-19-33(28-43(39)53)54-34-25-30(40-17-11-12-22-50-40)24-31(26-34)46-52-41-29-36-35(45(41)55-46)14-13-16-37(36)48(4,5)6/h9-28,41,45H,29H2,1-8H3/t41-,45+/m1/s1.
What are the key properties of (3aR,8bS)-5-tert-butyl-2-[3-[10-(4-tert-butyl-2-pyridinyl)-9,9-dimethylacridin-3-yl]oxy-5-pyridin-2-ylphenyl]-4,8b-dihydro-3aH-indeno[2,1-d][1,3]thiazole?
(3aR,8bS)-5-tert-butyl-2-[3-[10-(4-tert-butyl-2-pyridinyl)-9,9-dimethylacridin-3-yl]oxy-5-pyridin-2-ylphenyl]-4,8b-dihydro-3aH-indeno[2,1-d][1,3]thiazole has a molecular weight of 741.02 g/mol, XLogP of 12.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8bS)-5-tert-butyl-2-[3-[10-(4-tert-butyl-2-pyridinyl)-9,9-dimethylacridin-3-yl]oxy-5-pyridin-2-ylphenyl]-4,8b-dihydro-3aH-indeno[2,1-d][1,3]thiazole is sourced from PubChem (CID 170933157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).