(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

C69H80N4O — CID 170932218

IUPAC(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
SMILESCc1cc(Oc2cc3c(cc2C)C(C)(C)c2cc(C)ccc2N3c2cc(C(C)(C)C)ccn2)cc(C2=N[C@@H]3c4ccc(C(C)(C)C)cc4-c4cc(C(C)(C)C)ccc4[C@]3(C)N2c2c(C(C)C)cccc2C(C)C)c1
InChIInChI=1S/C69H80N4O/c1-40(2)50-21-20-22-51(41(3)4)62(50)73-64(71-63-52-26-24-46(65(8,9)10)36-53(52)54-37-47(66(11,12)13)25-27-55(54)69(63,73)19)45-31-43(6)32-49(35-45)74-60-39-59-57(34-44(60)7)68(17,18)56-33-42(5)23-28-58(56)72(59)61-38-48(29-30-70-61)67(14,15)16/h20-41,63H,1-19H3/t63-,69+/m1/s1
InChIKeyMTACMNXMPJFPMR-FLOYDIIDSA-N
MW981.43 g/mol
LogP18.95
Rot. Bonds7

About (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

(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 (PubChem CID 170932218) has the molecular formula C69H80N4O and a molecular weight of 981.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170932218
Molecular FormulaC69H80N4O
Molecular Weight981.43 g/mol
Exact Mass980.63
IUPAC Name(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
SMILESCc1cc(Oc2cc3c(cc2C)C(C)(C)c2cc(C)ccc2N3c2cc(C(C)(C)C)ccn2)cc(C2=N[C@@H]3c4ccc(C(C)(C)C)cc4-c4cc(C(C)(C)C)ccc4[C@]3(C)N2c2c(C(C)C)cccc2C(C)C)c1
InChIInChI=1S/C69H80N4O/c1-40(2)50-21-20-22-51(41(3)4)62(50)73-64(71-63-52-26-24-46(65(8,9)10)36-53(52)54-37-47(66(11,12)13)25-27-55(54)69(63,73)19)45-31-43(6)32-49(35-45)74-60-39-59-57(34-44(60)7)68(17,18)56-33-42(5)23-28-58(56)72(59)61-38-48(29-30-70-61)67(14,15)16/h20-41,63H,1-19H3/t63-,69+/m1/s1
InChIKeyMTACMNXMPJFPMR-FLOYDIIDSA-N
XLogP18.95
TPSA40.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500981.43
LogP ≤ 518.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (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 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)-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
(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
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
(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
(3aS,11bR)-6,9-ditert-butyl-2-[3-tert-butyl-5-[3-(7-tert-butyl-5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylbenzene-2-id-1-yl]oxybenzene-6-id-1-yl]-3-[2,6-di(propan-2-yl)phenyl]-3a,11b-dimethylphenanthro[9,10-d]imidazole;platinum(2+)
CID 170934079
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
(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
7-tert-butyl-10-[3-[3-[(4R)-4-(2,4-dimethylpentan-3-yl)-1-(2,6-dimethylphenyl)-4,5,5-trimethylimidazol-2-yl]-5-phenylphenoxy]-5-methylphenyl]-5,5-dimethylbenzo[b][1,8]naphthyridine
CID 170932799
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(Oc2cc3c(cc2C)C(C)(C)c2cc(C)ccc2N3c2cc(C(C)(C)C)ccn2)cc(C2=N[C@@H]3c4ccc(C(C)(C)C)cc4-c4cc(C(C)(C)C)ccc4[C@]3(C)N2c2c(C(C)C)cccc2C(C)C)c1.
What is the InChIKey of (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?
The InChIKey is MTACMNXMPJFPMR-FLOYDIIDSA-N. The full InChI is InChI=1S/C69H80N4O/c1-40(2)50-21-20-22-51(41(3)4)62(50)73-64(71-63-52-26-24-46(65(8,9)10)36-53(52)54-37-47(66(11,12)13)25-27-55(54)69(63,73)19)45-31-43(6)32-49(35-45)74-60-39-59-57(34-44(60)7)68(17,18)56-33-42(5)23-28-58(56)72(59)61-38-48(29-30-70-61)67(14,15)16/h20-41,63H,1-19H3/t63-,69+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 981.43 g/mol, XLogP of 18.95, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170932218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).