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

C92H84 — CID 153450039

IUPAC7,18,41-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
SMILESCC(C)(C)c1cc(-c2c3c(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4cc5ccccc5cc24)-c2ccc4c5ccc6c7c(ccc(c8ccc-3c2c84)c57)c2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3cccc4c5ccccc5c(c34)c62)cc(C(C)(C)C)c1
InChIInChI=1S/C92H84/c1-87(2,3)54-38-51(39-55(46-54)88(4,5)6)74-67-29-23-28-61-60-26-21-22-27-62(60)82(79(61)67)86-71-37-33-66-64-32-36-70-80-69(35-31-63(77(64)80)65-30-34-68(83(74)86)81(71)78(65)66)84-75(52-40-56(89(7,8)9)47-57(41-52)90(10,11)12)72-44-49-24-19-20-25-50(49)45-73(72)76(85(70)84)53-42-58(91(13,14)15)48-59(43-53)92(16,17)18/h19-48H,1-18H3
InChIKeyUUUBKSJCEXAYFR-UHFFFAOYSA-N
MW1189.68 g/mol
LogP27.12
Rot. Bonds3

About 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

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 (PubChem CID 153450039) has the molecular formula C92H84 and a molecular weight of 1189.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7,18,41-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
PubChem CID153450039
Molecular FormulaC92H84
Molecular Weight1189.68 g/mol
Exact Mass1188.66
IUPAC Name7,18,41-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
SMILESCC(C)(C)c1cc(-c2c3c(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4cc5ccccc5cc24)-c2ccc4c5ccc6c7c(ccc(c8ccc-3c2c84)c57)c2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3cccc4c5ccccc5c(c34)c62)cc(C(C)(C)C)c1
InChIInChI=1S/C92H84/c1-87(2,3)54-38-51(39-55(46-54)88(4,5)6)74-67-29-23-28-61-60-26-21-22-27-62(60)82(79(61)67)86-71-37-33-66-64-32-36-70-80-69(35-31-63(77(64)80)65-30-34-68(83(74)86)81(71)78(65)66)84-75(52-40-56(89(7,8)9)47-57(41-52)90(10,11)12)72-44-49-24-19-20-25-50(49)45-73(72)76(85(70)84)53-42-58(91(13,14)15)48-59(43-53)92(16,17)18/h19-48H,1-18H3
InChIKeyUUUBKSJCEXAYFR-UHFFFAOYSA-N
XLogP27.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001189.68
LogP ≤ 527.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 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 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
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
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
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
7,18-bis(2-fluorophenyl)-41-phenyltetradecacyclo[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 146365264
37-phenyltridecacyclo[21.18.2.22,5.125,32.03,19.04,16.06,15.08,13.020,42.024,38.026,31.039,43.036,44]hexatetraconta-1(41),2(46),3(19),4(16),5(45),6,8,10,12,14,17,20(42),21,23(43),24,26,28,30,32(44),33,35,37,39-tricosaene
CID 123783192
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
7,12-bis(3,5-ditert-butylphenyl)-3-fluoranthen-8-ylbenzo[k]fluoranthene
CID 58390239
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
3,19-bis(3,5-ditert-butylphenyl)-10,32-bis[2,6-di(propan-2-yl)phenyl]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(41),2,4(18),5,7(46),8,10,12,14,16,19,21(42),22,24(43),25,27,29(34),30,32,35,37,39,44-tricosaene
CID 140785302
3,15-bis(3,5-ditert-butylphenyl)octacyclo[18.5.2.15,9.02,16.04,14.017,26.023,27.013,28]octacosa-1(26),2,4(14),5,7,9(28),10,12,15,17,19,23(27),24-tridecaene-21,22-dione
CID 11803237

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1cc(-c2c3c(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4cc5ccccc5cc24)-c2ccc4c5ccc6c7c(ccc(c8ccc-3c2c84)c57)c2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3cccc4c5ccccc5c(c34)c62)cc(C(C)(C)C)c1.
What is the InChIKey of 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?
The InChIKey is UUUBKSJCEXAYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H84/c1-87(2,3)54-38-51(39-55(46-54)88(4,5)6)74-67-29-23-28-61-60-26-21-22-27-62(60)82(79(61)67)86-71-37-33-66-64-32-36-70-80-69(35-31-63(77(64)80)65-30-34-68(83(74)86)81(71)78(65)66)84-75(52-40-56(89(7,8)9)47-57(41-52)90(10,11)12)72-44-49-24-19-20-25-50(49)45-73(72)76(85(70)84)53-42-58(91(13,14)15)48-59(43-53)92(16,17)18/h19-48H,1-18H3.
What are the key properties of 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?
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 has a molecular weight of 1189.68 g/mol, XLogP of 27.12, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 153450039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).