(3aR,8bS)-8b-tert-butyl-2-[3-[3-tert-butyl-5-(6-tert-butyl-3-methylpyrido[2,3-b]indol-9-yl)phenoxy]-5-(2,4,6-trimethylphenyl)phenyl]-3a,6,7-trimethyl-4H-indeno[2,1-d][1,3]thiazole

C58H65N3OS — CID 170934376

IUPAC(3aR,8bS)-8b-tert-butyl-2-[3-[3-tert-butyl-5-(6-tert-butyl-3-methylpyrido[2,3-b]indol-9-yl)phenoxy]-5-(2,4,6-trimethylphenyl)phenyl]-3a,6,7-trimethyl-4H-indeno[2,1-d][1,3]thiazole
SMILESCc1cc(C)c(-c2cc(Oc3cc(-n4c5ccc(C(C)(C)C)cc5c5cc(C)cnc54)cc(C(C)(C)C)c3)cc(C3=N[C@]4(C)Cc5cc(C)c(C)cc5[C@]4(C(C)(C)C)S3)c2)c(C)c1
InChIInChI=1S/C58H65N3OS/c1-33-19-37(5)51(38(6)20-33)39-24-40(53-60-57(16)31-41-22-35(3)36(4)23-49(41)58(57,63-53)56(13,14)15)26-45(25-39)62-46-28-43(55(10,11)12)27-44(30-46)61-50-18-17-42(54(7,8)9)29-47(50)48-21-34(2)32-59-52(48)61/h17-30,32H,31H2,1-16H3/t57-,58-/m1/s1
InChIKeyQMXALKSEEJVYTN-YZCGSYMESA-N
MW852.24 g/mol
LogP15.83
Rot. Bonds5

About (3aR,8bS)-8b-tert-butyl-2-[3-[3-tert-butyl-5-(6-tert-butyl-3-methylpyrido[2,3-b]indol-9-yl)phenoxy]-5-(2,4,6-trimethylphenyl)phenyl]-3a,6,7-trimethyl-4H-indeno[2,1-d][1,3]thiazole

(3aR,8bS)-8b-tert-butyl-2-[3-[3-tert-butyl-5-(6-tert-butyl-3-methylpyrido[2,3-b]indol-9-yl)phenoxy]-5-(2,4,6-trimethylphenyl)phenyl]-3a,6,7-trimethyl-4H-indeno[2,1-d][1,3]thiazole (PubChem CID 170934376) has the molecular formula C58H65N3OS and a molecular weight of 852.24 g/mol. Its IUPAC name is (3aR,8bS)-8b-tert-butyl-2-[3-[3-tert-butyl-5-(6-tert-butyl-3-methylpyrido[2,3-b]indol-9-yl)phenoxy]-5-(2,4,6-trimethylphenyl)phenyl]-3a,6,7-trimethyl-4H-indeno[2,1-d][1,3]thiazole.

Molecular Properties

Compound Name(3aR,8bS)-8b-tert-butyl-2-[3-[3-tert-butyl-5-(6-tert-butyl-3-methylpyrido[2,3-b]indol-9-yl)phenoxy]-5-(2,4,6-trimethylphenyl)phenyl]-3a,6,7-trimethyl-4H-indeno[2,1-d][1,3]thiazole
PubChem CID170934376
Molecular FormulaC58H65N3OS
Molecular Weight852.24 g/mol
Exact Mass851.48
IUPAC Name(3aR,8bS)-8b-tert-butyl-2-[3-[3-tert-butyl-5-(6-tert-butyl-3-methylpyrido[2,3-b]indol-9-yl)phenoxy]-5-(2,4,6-trimethylphenyl)phenyl]-3a,6,7-trimethyl-4H-indeno[2,1-d][1,3]thiazole
SMILESCc1cc(C)c(-c2cc(Oc3cc(-n4c5ccc(C(C)(C)C)cc5c5cc(C)cnc54)cc(C(C)(C)C)c3)cc(C3=N[C@]4(C)Cc5cc(C)c(C)cc5[C@]4(C(C)(C)C)S3)c2)c(C)c1
InChIInChI=1S/C58H65N3OS/c1-33-19-37(5)51(38(6)20-33)39-24-40(53-60-57(16)31-41-22-35(3)36(4)23-49(41)58(57,63-53)56(13,14)15)26-45(25-39)62-46-28-43(55(10,11)12)27-44(30-46)61-50-18-17-42(54(7,8)9)29-47(50)48-21-34(2)32-59-52(48)61/h17-30,32H,31H2,1-16H3/t57-,58-/m1/s1
InChIKeyQMXALKSEEJVYTN-YZCGSYMESA-N
XLogP15.83
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.24
LogP ≤ 515.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aR,8bS)-8b-tert-butyl-2-[3-[3-tert-butyl-5-(6-tert-butyl-3-methylpyrido[2,3-b]indol-9-yl)phenoxy]-5-(2,4,6-trimethylphenyl)phenyl]-3a,6,7-trimethyl-4H-indeno[2,1-d][1,3]thiazole with MolForge

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Related Compounds

(3aR,8bS)-8b-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]-3a,6,7-trimethyl-4H-indeno[2,1-d][1,3]thiazole
CID 170933655
(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)-8b-tert-butyl-2-[3-tert-butyl-5-[(10-tert-butyl-5,13,13,16-tetramethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-yl)oxy]phenyl]-4,4-dideuterio-3a,6,7-trimethylindeno[2,1-d][1,3]thiazole
CID 170934677
(3aS,9aS)-2-[3-[3-tert-butyl-5-(6-methylpyrido[2,3-b]indol-9-yl)phenoxy]-5-phenylphenyl]-6,7-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzoxazole
CID 170935565
2-[3-[(3aR,8bS)-1-[2,6-di(propan-2-yl)phenyl]-3a,6,7,8b-tetramethyl-4H-indeno[1,2-d]imidazol-2-yl]-5-tert-butylphenoxy]-6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 170932238
(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
(3aS,7aS)-2-[3-tert-butyl-5-[(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]phenyl]-3a,7a-dimethyl-4,5,6,7-tetrahydro-1,3-benzoxazole
CID 170932699
6-tert-butyl-9-[3-[3-tert-butyl-5-[(4R)-4-tert-butyl-1-cyclohexyl-4,5,5-trimethylimidazol-2-yl]phenoxy]-5-methylphenyl]pyrido[2,3-b]indole
CID 170932781
(3aR,8bR)-3a-tert-butyl-2-[3-tert-butyl-5-[3,6-dimethyl-2-(6-phenylpyrido[2,3-b]indol-9-yl)carbazol-9-yl]phenyl]-6,7,8b-trimethyl-4H-indeno[1,2-d][1,3]oxazole
CID 170934589
17-[3-[(3aS,8bR)-3-[2,6-di(propan-2-yl)phenyl]-3a,6,7,8b-tetramethyl-4H-indeno[1,2-d]imidazol-2-yl]-5-(2,4,6-trimethylphenyl)phenoxy]-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-nonaene
CID 170935140
(3aR,11bS)-6,9-ditert-butyl-2-[3-tert-butyl-5-[3-(6-tert-butyl-4-methylpyrido[2,3-b]indol-9-yl)-5-methylphenoxy]phenyl]-3a,11b-dimethylphenanthro[9,10-d][1,3]oxazole
CID 170932397
(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

Frequently Asked Questions

What is the IUPAC name of (3aR,8bS)-8b-tert-butyl-2-[3-[3-tert-butyl-5-(6-tert-butyl-3-methylpyrido[2,3-b]indol-9-yl)phenoxy]-5-(2,4,6-trimethylphenyl)phenyl]-3a,6,7-trimethyl-4H-indeno[2,1-d][1,3]thiazole?
The IUPAC name of (3aR,8bS)-8b-tert-butyl-2-[3-[3-tert-butyl-5-(6-tert-butyl-3-methylpyrido[2,3-b]indol-9-yl)phenoxy]-5-(2,4,6-trimethylphenyl)phenyl]-3a,6,7-trimethyl-4H-indeno[2,1-d][1,3]thiazole (CID 170934376) is (3aR,8bS)-8b-tert-butyl-2-[3-[3-tert-butyl-5-(6-tert-butyl-3-methylpyrido[2,3-b]indol-9-yl)phenoxy]-5-(2,4,6-trimethylphenyl)phenyl]-3a,6,7-trimethyl-4H-indeno[2,1-d][1,3]thiazole.
What is the SMILES notation for (3aR,8bS)-8b-tert-butyl-2-[3-[3-tert-butyl-5-(6-tert-butyl-3-methylpyrido[2,3-b]indol-9-yl)phenoxy]-5-(2,4,6-trimethylphenyl)phenyl]-3a,6,7-trimethyl-4H-indeno[2,1-d][1,3]thiazole?
The canonical SMILES for (3aR,8bS)-8b-tert-butyl-2-[3-[3-tert-butyl-5-(6-tert-butyl-3-methylpyrido[2,3-b]indol-9-yl)phenoxy]-5-(2,4,6-trimethylphenyl)phenyl]-3a,6,7-trimethyl-4H-indeno[2,1-d][1,3]thiazole is Cc1cc(C)c(-c2cc(Oc3cc(-n4c5ccc(C(C)(C)C)cc5c5cc(C)cnc54)cc(C(C)(C)C)c3)cc(C3=N[C@]4(C)Cc5cc(C)c(C)cc5[C@]4(C(C)(C)C)S3)c2)c(C)c1.
What is the InChIKey of (3aR,8bS)-8b-tert-butyl-2-[3-[3-tert-butyl-5-(6-tert-butyl-3-methylpyrido[2,3-b]indol-9-yl)phenoxy]-5-(2,4,6-trimethylphenyl)phenyl]-3a,6,7-trimethyl-4H-indeno[2,1-d][1,3]thiazole?
The InChIKey is QMXALKSEEJVYTN-YZCGSYMESA-N. The full InChI is InChI=1S/C58H65N3OS/c1-33-19-37(5)51(38(6)20-33)39-24-40(53-60-57(16)31-41-22-35(3)36(4)23-49(41)58(57,63-53)56(13,14)15)26-45(25-39)62-46-28-43(55(10,11)12)27-44(30-46)61-50-18-17-42(54(7,8)9)29-47(50)48-21-34(2)32-59-52(48)61/h17-30,32H,31H2,1-16H3/t57-,58-/m1/s1.
What are the key properties of (3aR,8bS)-8b-tert-butyl-2-[3-[3-tert-butyl-5-(6-tert-butyl-3-methylpyrido[2,3-b]indol-9-yl)phenoxy]-5-(2,4,6-trimethylphenyl)phenyl]-3a,6,7-trimethyl-4H-indeno[2,1-d][1,3]thiazole?
(3aR,8bS)-8b-tert-butyl-2-[3-[3-tert-butyl-5-(6-tert-butyl-3-methylpyrido[2,3-b]indol-9-yl)phenoxy]-5-(2,4,6-trimethylphenyl)phenyl]-3a,6,7-trimethyl-4H-indeno[2,1-d][1,3]thiazole has a molecular weight of 852.24 g/mol, XLogP of 15.83, 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-[3-tert-butyl-5-(6-tert-butyl-3-methylpyrido[2,3-b]indol-9-yl)phenoxy]-5-(2,4,6-trimethylphenyl)phenyl]-3a,6,7-trimethyl-4H-indeno[2,1-d][1,3]thiazole is sourced from PubChem (CID 170934376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).