(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

C62H59N5O — CID 170933498

IUPAC(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
SMILESCc1cc(C)c(N2C(c3cc(Oc4ccc5c(c4)N(c4cc(C(C)(C)C)ccn4)c4ccccc4C5(C)C)cc(-c4ccccn4)c3)=N[C@@H]3c4cccc(C)c4-c4c(C)cc(C)cc4[C@@H]32)c(C)c1
InChIInChI=1S/C62H59N5O/c1-36-28-40(5)58(41(6)29-36)67-59-48-30-37(2)27-39(4)56(48)55-38(3)17-16-18-47(55)57(59)65-60(67)43-31-42(51-20-14-15-25-63-51)32-46(33-43)68-45-22-23-50-53(35-45)66(52-21-13-12-19-49(52)62(50,10)11)54-34-44(24-26-64-54)61(7,8)9/h12-35,57,59H,1-11H3/t57-,59+/m1/s1
InChIKeyLKPAXZMUUUZHDG-LDZAZVRNSA-N
MW890.19 g/mol
LogP15.92
Rot. Bonds6

About (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

(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 (PubChem CID 170933498) has the molecular formula C62H59N5O and a molecular weight of 890.19 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170933498
Molecular FormulaC62H59N5O
Molecular Weight890.19 g/mol
Exact Mass889.47
IUPAC Name(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
SMILESCc1cc(C)c(N2C(c3cc(Oc4ccc5c(c4)N(c4cc(C(C)(C)C)ccn4)c4ccccc4C5(C)C)cc(-c4ccccn4)c3)=N[C@@H]3c4cccc(C)c4-c4c(C)cc(C)cc4[C@@H]32)c(C)c1
InChIInChI=1S/C62H59N5O/c1-36-28-40(5)58(41(6)29-36)67-59-48-30-37(2)27-39(4)56(48)55-38(3)17-16-18-47(55)57(59)65-60(67)43-31-42(51-20-14-15-25-63-51)32-46(33-43)68-45-22-23-50-53(35-45)66(52-21-13-12-19-49(52)62(50,10)11)54-34-44(24-26-64-54)61(7,8)9/h12-35,57,59H,1-11H3/t57-,59+/m1/s1
InChIKeyLKPAXZMUUUZHDG-LDZAZVRNSA-N
XLogP15.92
TPSA53.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500890.19
LogP ≤ 515.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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
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
(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
(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
17-[3-[(3aR,11bS)-3a,5,7,8,10-pentamethyl-1-(2,4,6-trimethylphenyl)-11bH-phenanthro[9,10-d]imidazol-2-yl]-5-pyridin-2-ylphenoxy]-6,13,13,16-tetramethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene
CID 170935919
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
(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
[1-[3-tert-butyl-5-[[10-(4-tert-butyl-2-pyridinyl)-10'-(3,4,5-trimethylphenyl)-9,9'-spirobi[acridine]-3-yl]oxy]phenyl]-3-(2,6-diphenylphenyl)benzimidazol-2-ylidene]platinum
CID 168796671
(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
4-tert-butyl-2-[3-[3-(9-pyridin-2-ylfluoren-9-yl)phenoxy]-5-(2,4,6-trimethylphenyl)phenyl]pyridine
CID 159029308

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(C)c(N2C(c3cc(Oc4ccc5c(c4)N(c4cc(C(C)(C)C)ccn4)c4ccccc4C5(C)C)cc(-c4ccccn4)c3)=N[C@@H]3c4cccc(C)c4-c4c(C)cc(C)cc4[C@@H]32)c(C)c1.
What is the InChIKey of (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?
The InChIKey is LKPAXZMUUUZHDG-LDZAZVRNSA-N. The full InChI is InChI=1S/C62H59N5O/c1-36-28-40(5)58(41(6)29-36)67-59-48-30-37(2)27-39(4)56(48)55-38(3)17-16-18-47(55)57(59)65-60(67)43-31-42(51-20-14-15-25-63-51)32-46(33-43)68-45-22-23-50-53(35-45)66(52-21-13-12-19-49(52)62(50,10)11)54-34-44(24-26-64-54)61(7,8)9/h12-35,57,59H,1-11H3/t57-,59+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 890.19 g/mol, XLogP of 15.92, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170933498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).