(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

C58H65N3O2 — CID 170932397

IUPAC(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
SMILESCc1cc(Oc2cc(C3=N[C@]4(C)c5ccc(C(C)(C)C)cc5-c5cc(C(C)(C)C)ccc5[C@]4(C)O3)cc(C(C)(C)C)c2)cc(-n2c3ccc(C(C)(C)C)cc3c3c(C)ccnc32)c1
InChIInChI=1S/C58H65N3O2/c1-34-25-41(61-49-22-19-39(55(9,10)11)32-46(49)50-35(2)23-24-59-51(50)61)33-42(26-34)62-43-28-36(27-40(29-43)56(12,13)14)52-60-57(15)47-20-17-37(53(3,4)5)30-44(47)45-31-38(54(6,7)8)18-21-48(45)58(57,16)63-52/h17-33H,1-16H3/t57-,58+/m1/s1
InChIKeyHSLOSHAXCXULLH-LTKUFQEZSA-N
MW836.18 g/mol
LogP15.37
Rot. Bonds4

About (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

(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 (PubChem CID 170932397) has the molecular formula C58H65N3O2 and a molecular weight of 836.18 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170932397
Molecular FormulaC58H65N3O2
Molecular Weight836.18 g/mol
Exact Mass835.51
IUPAC Name(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
SMILESCc1cc(Oc2cc(C3=N[C@]4(C)c5ccc(C(C)(C)C)cc5-c5cc(C(C)(C)C)ccc5[C@]4(C)O3)cc(C(C)(C)C)c2)cc(-n2c3ccc(C(C)(C)C)cc3c3c(C)ccnc32)c1
InChIInChI=1S/C58H65N3O2/c1-34-25-41(61-49-22-19-39(55(9,10)11)32-46(49)50-35(2)23-24-59-51(50)61)33-42(26-34)62-43-28-36(27-40(29-43)56(12,13)14)52-60-57(15)47-20-17-37(53(3,4)5)30-44(47)45-31-38(54(6,7)8)18-21-48(45)58(57,16)63-52/h17-33H,1-16H3/t57-,58+/m1/s1
InChIKeyHSLOSHAXCXULLH-LTKUFQEZSA-N
XLogP15.37
TPSA48.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.18
LogP ≤ 515.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(3aS,8bR)-2-[3-[3-(6-tert-butylpyrido[2,3-b]indol-9-yl)-5-methylphenoxy]-5-propan-2-ylphenyl]-4,4-dideuterio-3a,5,6,8b-tetramethylindeno[1,2-d][1,3]oxazole
CID 170935278
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
(4R)-2-[3-tert-butyl-5-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-4,5,5-trimethyl-4-phenyl-1,3-oxazole
CID 170933459
(4R)-2-[3-tert-butyl-5-[3-(6-tert-butyl-4-methylpyrido[2,3-b]indol-9-yl)-5-methylbenzene-2-id-1-yl]oxybenzene-6-id-1-yl]-4-cyclohexyl-4-methyl-5H-1,3-oxazole;platinum(2+)
CID 170935611
6-tert-butyl-9-[3-[5-[(4R)-4-tert-butyl-1-cyclohexyl-4,5,5-trimethylimidazol-2-yl]-2,4-dimethylphenoxy]-5-methylphenyl]pyrido[2,3-b]indole
CID 170933562
(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
(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
(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
(3aR,8bS)-5-tert-butyl-2-[5-[3-(6-tert-butylpyrido[2,3-b]indol-9-yl)-5-methylphenoxy]-2,4-dimethylphenyl]-4,8b-dihydro-3aH-indeno[2,1-d][1,3]oxazole
CID 170934814
(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
(4R)-2-[3-[3-tert-butyl-5-(6-methylpyrido[2,3-b]indol-9-yl)phenoxy]-5-phenylphenyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole
CID 170933904
(3aR,6aS)-2-[3-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-5-methylphenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole
CID 170933690

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(Oc2cc(C3=N[C@]4(C)c5ccc(C(C)(C)C)cc5-c5cc(C(C)(C)C)ccc5[C@]4(C)O3)cc(C(C)(C)C)c2)cc(-n2c3ccc(C(C)(C)C)cc3c3c(C)ccnc32)c1.
What is the InChIKey of (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?
The InChIKey is HSLOSHAXCXULLH-LTKUFQEZSA-N. The full InChI is InChI=1S/C58H65N3O2/c1-34-25-41(61-49-22-19-39(55(9,10)11)32-46(49)50-35(2)23-24-59-51(50)61)33-42(26-34)62-43-28-36(27-40(29-43)56(12,13)14)52-60-57(15)47-20-17-37(53(3,4)5)30-44(47)45-31-38(54(6,7)8)18-21-48(45)58(57,16)63-52/h17-33H,1-16H3/t57-,58+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 836.18 g/mol, XLogP of 15.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170932397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).