(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

C63H68N4O — CID 170935223

IUPAC(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
SMILESCc1cc(Oc2ccc3c(c2)N(c2cc(C(C)(C)C)ccn2)c2ccccc2C3(C)C)cc(C2=N[C@@H]3c4cc(C)c(C)c(C)c4-c4c(cc(C)c(C)c4C)[C@@H]3N2c2c(C)c(C)c(C)c(C)c2C)c1
InChIInChI=1S/C63H68N4O/c1-33-26-45(30-48(27-33)68-47-22-23-52-54(32-47)66(53-21-19-18-20-51(53)63(52,16)17)55-31-46(24-25-64-55)62(13,14)15)61-65-58-49-28-34(2)36(4)41(9)56(49)57-42(10)37(5)35(3)29-50(57)60(58)67(61)59-43(11)39(7)38(6)40(8)44(59)12/h18-32,58,60H,1-17H3/t58-,60+/m1/s1
InChIKeyBFTXLJGBUQHMJQ-UTNYTFDESA-N
MW897.26 g/mol
LogP16.71
Rot. Bonds5

About (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

(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 (PubChem CID 170935223) has the molecular formula C63H68N4O and a molecular weight of 897.26 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170935223
Molecular FormulaC63H68N4O
Molecular Weight897.26 g/mol
Exact Mass896.54
IUPAC Name(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
SMILESCc1cc(Oc2ccc3c(c2)N(c2cc(C(C)(C)C)ccn2)c2ccccc2C3(C)C)cc(C2=N[C@@H]3c4cc(C)c(C)c(C)c4-c4c(cc(C)c(C)c4C)[C@@H]3N2c2c(C)c(C)c(C)c(C)c2C)c1
InChIInChI=1S/C63H68N4O/c1-33-26-45(30-48(27-33)68-47-22-23-52-54(32-47)66(53-21-19-18-20-51(53)63(52,16)17)55-31-46(24-25-64-55)62(13,14)15)61-65-58-49-28-34(2)36(4)41(9)56(49)57-42(10)37(5)35(3)29-50(57)60(58)67(61)59-43(11)39(7)38(6)40(8)44(59)12/h18-32,58,60H,1-17H3/t58-,60+/m1/s1
InChIKeyBFTXLJGBUQHMJQ-UTNYTFDESA-N
XLogP16.71
TPSA40.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.26
LogP ≤ 516.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (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 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-pyridin-2-ylphenyl]-5,7,8-trimethyl-3-(2,4,6-trimethylphenyl)-3a,11b-dihydrophenanthro[9,10-d]imidazole
CID 170933498
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
(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
(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
(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
[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
(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-[3-[4,6-ditert-butyl-3-(2,4-dimethylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-9,9-dimethylacridine
CID 176782437
[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
[1-[3-[[3,6-ditert-butyl-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 168796969
(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

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-methylphenyl]-5,6,7,8,9,10-hexamethyl-3-(2,3,4,5,6-pentamethylphenyl)-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-methylphenyl]-5,6,7,8,9,10-hexamethyl-3-(2,3,4,5,6-pentamethylphenyl)-3a,11b-dihydrophenanthro[9,10-d]imidazole (CID 170935223) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(Oc2ccc3c(c2)N(c2cc(C(C)(C)C)ccn2)c2ccccc2C3(C)C)cc(C2=N[C@@H]3c4cc(C)c(C)c(C)c4-c4c(cc(C)c(C)c4C)[C@@H]3N2c2c(C)c(C)c(C)c(C)c2C)c1.
What is the InChIKey of (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?
The InChIKey is BFTXLJGBUQHMJQ-UTNYTFDESA-N. The full InChI is InChI=1S/C63H68N4O/c1-33-26-45(30-48(27-33)68-47-22-23-52-54(32-47)66(53-21-19-18-20-51(53)63(52,16)17)55-31-46(24-25-64-55)62(13,14)15)61-65-58-49-28-34(2)36(4)41(9)56(49)57-42(10)37(5)35(3)29-50(57)60(58)67(61)59-43(11)39(7)38(6)40(8)44(59)12/h18-32,58,60H,1-17H3/t58-,60+/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-methylphenyl]-5,6,7,8,9,10-hexamethyl-3-(2,3,4,5,6-pentamethylphenyl)-3a,11b-dihydrophenanthro[9,10-d]imidazole?
(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 has a molecular weight of 897.26 g/mol, XLogP of 16.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 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-methylphenyl]-5,6,7,8,9,10-hexamethyl-3-(2,3,4,5,6-pentamethylphenyl)-3a,11b-dihydrophenanthro[9,10-d]imidazole is sourced from PubChem (CID 170935223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).