2-[14-tert-butyl-16-(6-tert-butylimidazo[5,1-b][1,3]benzoxazol-1-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaen-4-yl]-4-(2-tert-butylphenyl)phenol

C51H47N3O2 — CID 166570607

IUPAC2-[14-tert-butyl-16-(6-tert-butylimidazo[5,1-b][1,3]benzoxazol-1-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaen-4-yl]-4-(2-tert-butylphenyl)phenol
SMILESCC(C)(C)c1ccc2c(c1)oc1cnc(-c3cc(C(C)(C)C)c4c5cccc6c7ccc(-c8cc(-c9ccccc9C(C)(C)C)ccc8O)cc7n(c4c3)c65)n12
InChIInChI=1S/C51H47N3O2/c1-49(2,3)32-19-21-40-44(27-32)56-45-28-52-48(54(40)45)31-24-39(51(7,8)9)46-36-15-12-14-35-34-20-17-30(25-41(34)53(47(35)36)42(46)26-31)37-23-29(18-22-43(37)55)33-13-10-11-16-38(33)50(4,5)6/h10-28,55H,1-9H3
InChIKeySKNZUTBOENBQQI-UHFFFAOYSA-N
MW733.96 g/mol
LogP13.83
Rot. Bonds3

About 2-[14-tert-butyl-16-(6-tert-butylimidazo[5,1-b][1,3]benzoxazol-1-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaen-4-yl]-4-(2-tert-butylphenyl)phenol

2-[14-tert-butyl-16-(6-tert-butylimidazo[5,1-b][1,3]benzoxazol-1-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaen-4-yl]-4-(2-tert-butylphenyl)phenol (PubChem CID 166570607) has the molecular formula C51H47N3O2 and a molecular weight of 733.96 g/mol. Its IUPAC name is 2-[14-tert-butyl-16-(6-tert-butylimidazo[5,1-b][1,3]benzoxazol-1-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaen-4-yl]-4-(2-tert-butylphenyl)phenol.

Molecular Properties

Compound Name2-[14-tert-butyl-16-(6-tert-butylimidazo[5,1-b][1,3]benzoxazol-1-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaen-4-yl]-4-(2-tert-butylphenyl)phenol
PubChem CID166570607
Molecular FormulaC51H47N3O2
Molecular Weight733.96 g/mol
Exact Mass733.37
IUPAC Name2-[14-tert-butyl-16-(6-tert-butylimidazo[5,1-b][1,3]benzoxazol-1-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaen-4-yl]-4-(2-tert-butylphenyl)phenol
SMILESCC(C)(C)c1ccc2c(c1)oc1cnc(-c3cc(C(C)(C)C)c4c5cccc6c7ccc(-c8cc(-c9ccccc9C(C)(C)C)ccc8O)cc7n(c4c3)c65)n12
InChIInChI=1S/C51H47N3O2/c1-49(2,3)32-19-21-40-44(27-32)56-45-28-52-48(54(40)45)31-24-39(51(7,8)9)46-36-15-12-14-35-34-20-17-30(25-41(34)53(47(35)36)42(46)26-31)37-23-29(18-22-43(37)55)33-13-10-11-16-38(33)50(4,5)6/h10-28,55H,1-9H3
InChIKeySKNZUTBOENBQQI-UHFFFAOYSA-N
XLogP13.83
TPSA55.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.96
LogP ≤ 513.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[14-tert-butyl-16-(6-tert-butylimidazo[5,1-b][1,3]benzoxazol-1-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaen-4-yl]-4-(2-tert-butylphenyl)phenol with MolForge

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Related Compounds

CID 166570723
CID 166570723
4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-6-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 166737588
12,27-bis(4-tert-butylphenyl)-5,20-di(dibenzofuran-1-yl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10(15),11,13,16,18(23),19,21,25(30),26,28-pentadecaene
CID 164809559
2-[4-(18-tert-butyl-26-oxa-6,14-diazaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2,4,6,8(13),9,11,15(20),16,18,21(25),22-dodecaen-10-yl)-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]phenol
CID 164734249
5-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-6-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 166737595
5-[7-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-7-yl)dibenzofuran-1-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 169060808
11,26-bis(3,5-ditert-butylphenyl)-6,21-bis[2-(trifluoromethyl)phenyl]-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1,3(8),4,6,10(15),11,13,16(32),17(31),18(23),19,21,25(30),26,28-pentadecaene
CID 164809484
12,27-ditert-butyl-5,20-bis(2,5-ditert-butylphenyl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10(15),11,13,16,18(23),19,21,25(30),26,28-pentadecaene
CID 164809372
12-phenyl-16-oxa-11,13-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,12,14-heptaene
CID 166570510
5,13,21,29-tetratert-butyl-16,32-dioxa-9,25-diazanonacyclo[16.14.1.12,9.03,8.010,15.019,24.025,33.026,31.017,34]tetratriaconta-1(33),2(34),3(8),4,6,10(15),11,13,17,19(24),20,22,26(31),27,29-pentadecaene
CID 172539511
19-(4-tert-butyl-2-pyridinyl)-10-oxa-15-azaheptacyclo[13.10.1.02,14.03,11.04,9.016,21.022,26]hexacosa-1(25),2(14),3(11),4,6,8,12,16(21),17,19,22(26),23-dodecaene
CID 164803201
5-(4-tert-butyl-2-pyridinyl)-12-azahexacyclo[10.10.1.02,11.03,8.013,18.019,23]tricosa-1(22),2(11),3(8),4,6,9,13,15,17,19(23),20-undecaene
CID 168733977

Frequently Asked Questions

What is the IUPAC name of 2-[14-tert-butyl-16-(6-tert-butylimidazo[5,1-b][1,3]benzoxazol-1-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaen-4-yl]-4-(2-tert-butylphenyl)phenol?
The IUPAC name of 2-[14-tert-butyl-16-(6-tert-butylimidazo[5,1-b][1,3]benzoxazol-1-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaen-4-yl]-4-(2-tert-butylphenyl)phenol (CID 166570607) is 2-[14-tert-butyl-16-(6-tert-butylimidazo[5,1-b][1,3]benzoxazol-1-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaen-4-yl]-4-(2-tert-butylphenyl)phenol.
What is the SMILES notation for 2-[14-tert-butyl-16-(6-tert-butylimidazo[5,1-b][1,3]benzoxazol-1-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaen-4-yl]-4-(2-tert-butylphenyl)phenol?
The canonical SMILES for 2-[14-tert-butyl-16-(6-tert-butylimidazo[5,1-b][1,3]benzoxazol-1-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaen-4-yl]-4-(2-tert-butylphenyl)phenol is CC(C)(C)c1ccc2c(c1)oc1cnc(-c3cc(C(C)(C)C)c4c5cccc6c7ccc(-c8cc(-c9ccccc9C(C)(C)C)ccc8O)cc7n(c4c3)c65)n12.
What is the InChIKey of 2-[14-tert-butyl-16-(6-tert-butylimidazo[5,1-b][1,3]benzoxazol-1-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaen-4-yl]-4-(2-tert-butylphenyl)phenol?
The InChIKey is SKNZUTBOENBQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H47N3O2/c1-49(2,3)32-19-21-40-44(27-32)56-45-28-52-48(54(40)45)31-24-39(51(7,8)9)46-36-15-12-14-35-34-20-17-30(25-41(34)53(47(35)36)42(46)26-31)37-23-29(18-22-43(37)55)33-13-10-11-16-38(33)50(4,5)6/h10-28,55H,1-9H3.
What are the key properties of 2-[14-tert-butyl-16-(6-tert-butylimidazo[5,1-b][1,3]benzoxazol-1-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaen-4-yl]-4-(2-tert-butylphenyl)phenol?
2-[14-tert-butyl-16-(6-tert-butylimidazo[5,1-b][1,3]benzoxazol-1-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaen-4-yl]-4-(2-tert-butylphenyl)phenol has a molecular weight of 733.96 g/mol, XLogP of 13.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[14-tert-butyl-16-(6-tert-butylimidazo[5,1-b][1,3]benzoxazol-1-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaen-4-yl]-4-(2-tert-butylphenyl)phenol is sourced from PubChem (CID 166570607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).