5,17-bis(3,5-ditert-butylphenyl)-26,33-diphenyldodecacyclo[22.13.2.27,10.02,20.04,18.06,16.08,15.09,12.021,38.025,34.027,32.035,39]hentetraconta-1(38),2,4(18),5,7,9,12,14,16,19,21,23,25,27,29,31,33,35(39),36,40-icosaene

C81H68 — CID 164838723

IUPAC5,17-bis(3,5-ditert-butylphenyl)-26,33-diphenyldodecacyclo[22.13.2.27,10.02,20.04,18.06,16.08,15.09,12.021,38.025,34.027,32.035,39]hentetraconta-1(38),2,4(18),5,7,9,12,14,16,19,21,23,25,27,29,31,33,35(39),36,40-icosaene
SMILESCC(C)(C)c1cc(-c2c3cc4c(cc3c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3c5ccc6c7c(ccc(c23)c75)C6)c2ccc3c5c(ccc4c52)-c2c-3c(-c3ccccc3)c3ccccc3c2-c2ccccc2)cc(C(C)(C)C)c1
InChIInChI=1S/C81H68/c1-78(2,3)50-36-48(37-51(40-50)79(4,5)6)69-64-42-62-56-31-33-60-73-61(75-68(45-23-17-14-18-24-45)55-26-20-19-25-54(55)67(74(60)75)44-21-15-13-16-22-44)34-32-57(71(56)73)63(62)43-65(64)70(49-38-52(80(7,8)9)41-53(39-49)81(10,11)12)77-59-30-28-47-35-46-27-29-58(76(69)77)72(59)66(46)47/h13-34,36-43H,35H2,1-12H3
InChIKeyYLYJVLSWPMRXSM-UHFFFAOYSA-N
MW1041.43 g/mol
LogP23.20
Rot. Bonds4

About 5,17-bis(3,5-ditert-butylphenyl)-26,33-diphenyldodecacyclo[22.13.2.27,10.02,20.04,18.06,16.08,15.09,12.021,38.025,34.027,32.035,39]hentetraconta-1(38),2,4(18),5,7,9,12,14,16,19,21,23,25,27,29,31,33,35(39),36,40-icosaene

5,17-bis(3,5-ditert-butylphenyl)-26,33-diphenyldodecacyclo[22.13.2.27,10.02,20.04,18.06,16.08,15.09,12.021,38.025,34.027,32.035,39]hentetraconta-1(38),2,4(18),5,7,9,12,14,16,19,21,23,25,27,29,31,33,35(39),36,40-icosaene (PubChem CID 164838723) has the molecular formula C81H68 and a molecular weight of 1041.43 g/mol. Its IUPAC name is 5,17-bis(3,5-ditert-butylphenyl)-26,33-diphenyldodecacyclo[22.13.2.27,10.02,20.04,18.06,16.08,15.09,12.021,38.025,34.027,32.035,39]hentetraconta-1(38),2,4(18),5,7,9,12,14,16,19,21,23,25,27,29,31,33,35(39),36,40-icosaene.

Molecular Properties

Compound Name5,17-bis(3,5-ditert-butylphenyl)-26,33-diphenyldodecacyclo[22.13.2.27,10.02,20.04,18.06,16.08,15.09,12.021,38.025,34.027,32.035,39]hentetraconta-1(38),2,4(18),5,7,9,12,14,16,19,21,23,25,27,29,31,33,35(39),36,40-icosaene
PubChem CID164838723
Molecular FormulaC81H68
Molecular Weight1041.43 g/mol
Exact Mass1040.53
IUPAC Name5,17-bis(3,5-ditert-butylphenyl)-26,33-diphenyldodecacyclo[22.13.2.27,10.02,20.04,18.06,16.08,15.09,12.021,38.025,34.027,32.035,39]hentetraconta-1(38),2,4(18),5,7,9,12,14,16,19,21,23,25,27,29,31,33,35(39),36,40-icosaene
SMILESCC(C)(C)c1cc(-c2c3cc4c(cc3c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3c5ccc6c7c(ccc(c23)c75)C6)c2ccc3c5c(ccc4c52)-c2c-3c(-c3ccccc3)c3ccccc3c2-c2ccccc2)cc(C(C)(C)C)c1
InChIInChI=1S/C81H68/c1-78(2,3)50-36-48(37-51(40-50)79(4,5)6)69-64-42-62-56-31-33-60-73-61(75-68(45-23-17-14-18-24-45)55-26-20-19-25-54(55)67(74(60)75)44-21-15-13-16-22-44)34-32-57(71(56)73)63(62)43-65(64)70(49-38-52(80(7,8)9)41-53(39-49)81(10,11)12)77-59-30-28-47-35-46-27-29-58(76(69)77)72(59)66(46)47/h13-34,36-43H,35H2,1-12H3
InChIKeyYLYJVLSWPMRXSM-UHFFFAOYSA-N
XLogP23.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001041.43
LogP ≤ 523.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 5,17-bis(3,5-ditert-butylphenyl)-26,33-diphenyldodecacyclo[22.13.2.27,10.02,20.04,18.06,16.08,15.09,12.021,38.025,34.027,32.035,39]hentetraconta-1(38),2,4(18),5,7,9,12,14,16,19,21,23,25,27,29,31,33,35(39),36,40-icosaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5,17-bis(3,5-ditert-butylphenyl)-26,33-diphenylundecacyclo[22.13.2.17,11.02,20.04,18.06,16.021,38.025,34.027,32.035,39.015,40]tetraconta-1(38),2,4(18),5,7,9,11(40),12,14,16,19,21,23,25,27,29,31,33,35(39),36-icosaene
CID 123568689
3,19,30,37-tetrakis(3,5-ditert-butylphenyl)tetradecacyclo[22.21.2.225,28.15,9.02,20.04,18.010,15.021,46.026,42.027,39.029,38.031,36.043,47.016,50]pentaconta-1(45),2,4(18),5,7,9(50),10,12,14,16,19,21(46),22,24(47),25,27,29,31,33,35,37,39,41,43,48-pentacosaene
CID 123518961
7,18,41-tris(3,5-ditert-butylphenyl)tetradecacyclo[25.18.2.22,5.129,36.03,23.04,20.06,19.08,17.010,15.024,46.028,42.030,35.043,47.040,48]pentaconta-1(45),2(50),3(23),4(20),5(49),6,8,10,12,14,16,18,21,24(46),25,27(47),28,30,32,34,36(48),37,39,41,43-pentacosaene
CID 153450039
18-tert-butyl-3,10-bis(3,5-ditert-butylphenyl)octacyclo[13.12.2.116,20.02,11.04,9.012,28.025,29.024,30]triaconta-1(28),2,4,6,8,10,12,14,16(30),17,19,21,23,25(29),26-pentadecaene
CID 156677028
3,27-bis(3,5-ditert-butylphenyl)-14,38-bis(2,6-dimethylphenyl)tetradecacyclo[30.12.2.27,10.111,15.133,37.02,28.04,26.06,24.08,23.09,20.029,45.042,46.019,48.041,47]pentaconta-1(44),2,4(26),5,7(50),8(23),9(20),10(49),11,13,15,17,19(48),21,24,27,29(45),30,32(46),33(47),34,36,38,40,42-pentacosaene
CID 123657388
21,24-bis(3,5-ditert-butylphenyl)-5,12-diphenyloctacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26(30),27-pentadecaene
CID 123373194
9,13-ditert-butyl-3,19-diphenylundecacyclo[22.12.2.17,11.125,29.02,20.04,18.06,16.021,37.034,38.015,40.033,39]tetraconta-1(36),2,4(18),5,7,9,11,13,15(40),16,19,21(37),22,24(38),25,27,29(39),30,32,34-icosaene
CID 123915756
1,3-bis(3,5-ditert-butylphenyl)-2-benzofuran;17,24-bis(3,5-ditert-butylphenyl)-3,6,10-triphenyloctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(28),2,4(9),5,7,10,12(29),13,15(30),16,18,20,22,24,26-pentadecaene;3,6,10-triphenylhexacyclo[13.5.2.02,11.04,9.012,21.018,22]docosa-1(20),2,4(9),5,7,10,12(21),13,15(22),16,18-undecaene
CID 159556631
6-(7-tert-butyl-5-methyl-4,5-dihydropyren-1-yl)-3,10,17,24-tetraphenyloctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(28),2,4(9),5,7,10,12(29),13,15(30),16,18,20,22,24,26-pentadecaene
CID 145474423
3,19-bis(3,5-ditert-butylphenyl)-31-(2,6-dimethylphenyl)tridecacyclo[22.17.2.225,28.17,11.02,20.04,18.06,16.021,42.026,38.027,35.029,34.039,43.015,46]hexatetraconta-1(42),2,4(18),5,7,9,11(46),12,14,16,19,21,23,25(45),26(38),27(35),28(44),29(34),30,32,36,39(43),40-tricosaene
CID 140785300
20-(3,5-ditert-butylphenyl)-27-naphthalen-1-yl-9-phenyl-6-(2-phenylphenyl)nonacyclo[16.14.1.14,11.02,16.05,10.019,28.021,26.029,33.015,34]tetratriaconta-1(33),2,4(34),5,7,9,11,13,15,17,19,21,23,25,27,29,31-heptadecaene
CID 58121951
11-tert-butyl-19-(4-tert-butylphenyl)-42-phenylpentadecacyclo[26.18.2.22,5.17,14.130,37.03,24.04,21.06,20.08,13.025,47.029,43.031,36.044,48.018,50.041,49]dopentaconta-1(46),2,4,6,8(13),9,11,14(50),15,17,19,21,23,25(47),26,28(48),29,31,33,35,37(49),38,40,42,44,51-hexacosaene
CID 153474165

Frequently Asked Questions

What is the IUPAC name of 5,17-bis(3,5-ditert-butylphenyl)-26,33-diphenyldodecacyclo[22.13.2.27,10.02,20.04,18.06,16.08,15.09,12.021,38.025,34.027,32.035,39]hentetraconta-1(38),2,4(18),5,7,9,12,14,16,19,21,23,25,27,29,31,33,35(39),36,40-icosaene?
The IUPAC name of 5,17-bis(3,5-ditert-butylphenyl)-26,33-diphenyldodecacyclo[22.13.2.27,10.02,20.04,18.06,16.08,15.09,12.021,38.025,34.027,32.035,39]hentetraconta-1(38),2,4(18),5,7,9,12,14,16,19,21,23,25,27,29,31,33,35(39),36,40-icosaene (CID 164838723) is 5,17-bis(3,5-ditert-butylphenyl)-26,33-diphenyldodecacyclo[22.13.2.27,10.02,20.04,18.06,16.08,15.09,12.021,38.025,34.027,32.035,39]hentetraconta-1(38),2,4(18),5,7,9,12,14,16,19,21,23,25,27,29,31,33,35(39),36,40-icosaene.
What is the SMILES notation for 5,17-bis(3,5-ditert-butylphenyl)-26,33-diphenyldodecacyclo[22.13.2.27,10.02,20.04,18.06,16.08,15.09,12.021,38.025,34.027,32.035,39]hentetraconta-1(38),2,4(18),5,7,9,12,14,16,19,21,23,25,27,29,31,33,35(39),36,40-icosaene?
The canonical SMILES for 5,17-bis(3,5-ditert-butylphenyl)-26,33-diphenyldodecacyclo[22.13.2.27,10.02,20.04,18.06,16.08,15.09,12.021,38.025,34.027,32.035,39]hentetraconta-1(38),2,4(18),5,7,9,12,14,16,19,21,23,25,27,29,31,33,35(39),36,40-icosaene is CC(C)(C)c1cc(-c2c3cc4c(cc3c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3c5ccc6c7c(ccc(c23)c75)C6)c2ccc3c5c(ccc4c52)-c2c-3c(-c3ccccc3)c3ccccc3c2-c2ccccc2)cc(C(C)(C)C)c1.
What is the InChIKey of 5,17-bis(3,5-ditert-butylphenyl)-26,33-diphenyldodecacyclo[22.13.2.27,10.02,20.04,18.06,16.08,15.09,12.021,38.025,34.027,32.035,39]hentetraconta-1(38),2,4(18),5,7,9,12,14,16,19,21,23,25,27,29,31,33,35(39),36,40-icosaene?
The InChIKey is YLYJVLSWPMRXSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H68/c1-78(2,3)50-36-48(37-51(40-50)79(4,5)6)69-64-42-62-56-31-33-60-73-61(75-68(45-23-17-14-18-24-45)55-26-20-19-25-54(55)67(74(60)75)44-21-15-13-16-22-44)34-32-57(71(56)73)63(62)43-65(64)70(49-38-52(80(7,8)9)41-53(39-49)81(10,11)12)77-59-30-28-47-35-46-27-29-58(76(69)77)72(59)66(46)47/h13-34,36-43H,35H2,1-12H3.
What are the key properties of 5,17-bis(3,5-ditert-butylphenyl)-26,33-diphenyldodecacyclo[22.13.2.27,10.02,20.04,18.06,16.08,15.09,12.021,38.025,34.027,32.035,39]hentetraconta-1(38),2,4(18),5,7,9,12,14,16,19,21,23,25,27,29,31,33,35(39),36,40-icosaene?
5,17-bis(3,5-ditert-butylphenyl)-26,33-diphenyldodecacyclo[22.13.2.27,10.02,20.04,18.06,16.08,15.09,12.021,38.025,34.027,32.035,39]hentetraconta-1(38),2,4(18),5,7,9,12,14,16,19,21,23,25,27,29,31,33,35(39),36,40-icosaene has a molecular weight of 1041.43 g/mol, XLogP of 23.20, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5,17-bis(3,5-ditert-butylphenyl)-26,33-diphenyldodecacyclo[22.13.2.27,10.02,20.04,18.06,16.08,15.09,12.021,38.025,34.027,32.035,39]hentetraconta-1(38),2,4(18),5,7,9,12,14,16,19,21,23,25,27,29,31,33,35(39),36,40-icosaene is sourced from PubChem (CID 164838723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).