8-(2,5-ditert-butylphenyl)-3,15-bis(3,5-ditert-butylphenyl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaene

C72H76 — CID 58068264

IUPAC8-(2,5-ditert-butylphenyl)-3,15-bis(3,5-ditert-butylphenyl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaene
SMILESCC(C)(C)c1cc(-c2c3cc4c5ccccc5c5cccc(c3c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3c6ccc(-c7cc(C(C)(C)C)ccc7C(C)(C)C)c7cccc(c23)c76)c54)cc(C(C)(C)C)c1
InChIInChI=1S/C72H76/c1-67(2,3)43-29-32-59(72(16,17)18)56(39-43)50-30-31-55-62-52(50)26-22-28-54(62)65-60(41-33-44(68(4,5)6)37-45(34-41)69(7,8)9)58-40-57-49-24-20-19-23-48(49)51-25-21-27-53(63(51)57)64(58)61(66(55)65)42-35-46(70(10,11)12)38-47(36-42)71(13,14)15/h19-40H,1-18H3
InChIKeyGQEBYBFTUFDMST-UHFFFAOYSA-N
MW941.40 g/mol
LogP21.42
Rot. Bonds3

About 8-(2,5-ditert-butylphenyl)-3,15-bis(3,5-ditert-butylphenyl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaene

8-(2,5-ditert-butylphenyl)-3,15-bis(3,5-ditert-butylphenyl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaene (PubChem CID 58068264) has the molecular formula C72H76 and a molecular weight of 941.40 g/mol. Its IUPAC name is 8-(2,5-ditert-butylphenyl)-3,15-bis(3,5-ditert-butylphenyl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaene.

Molecular Properties

Compound Name8-(2,5-ditert-butylphenyl)-3,15-bis(3,5-ditert-butylphenyl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaene
PubChem CID58068264
Molecular FormulaC72H76
Molecular Weight941.40 g/mol
Exact Mass940.59
IUPAC Name8-(2,5-ditert-butylphenyl)-3,15-bis(3,5-ditert-butylphenyl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaene
SMILESCC(C)(C)c1cc(-c2c3cc4c5ccccc5c5cccc(c3c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3c6ccc(-c7cc(C(C)(C)C)ccc7C(C)(C)C)c7cccc(c23)c76)c54)cc(C(C)(C)C)c1
InChIInChI=1S/C72H76/c1-67(2,3)43-29-32-59(72(16,17)18)56(39-43)50-30-31-55-62-52(50)26-22-28-54(62)65-60(41-33-44(68(4,5)6)37-45(34-41)69(7,8)9)58-40-57-49-24-20-19-23-48(49)51-25-21-27-53(63(51)57)64(58)61(66(55)65)42-35-46(70(10,11)12)38-47(36-42)71(13,14)15/h19-40H,1-18H3
InChIKeyGQEBYBFTUFDMST-UHFFFAOYSA-N
XLogP21.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500941.40
LogP ≤ 521.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 8-(2,5-ditert-butylphenyl)-3,15-bis(3,5-ditert-butylphenyl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaene with MolForge

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Related Compounds

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
3,15-bis(3,5-ditert-butylphenyl)-10-(2,4,6-trimethylphenyl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaene
CID 58068305
22-tert-butyl-3,15-bis(3,5-ditert-butylphenyl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19(24),20,22,25(29),26-pentadecaene
CID 58068197
22-(3,5-ditert-butylphenyl)-3,15-diphenyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19(24),20,22,25(29),26-pentadecaene;3,15-diphenyl-8,22-bis(2-phenylphenyl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19(24),20,22,25(29),26-pentadecaene;3,15-diphenyl-8-(2-phenylphenyl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaene;3,15-diphenyl-10-(2-phenylphenyl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaene;3,10,15,21,22-pentakis-phenyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaene
CID 167548163
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
3,21-bis(3,5-ditert-butylphenyl)decacyclo[22.10.1.115,19.02,22.04,20.05,18.08,17.011,16.025,30.031,35]hexatriaconta-1(34),2(22),3,5(18),6,8(17),9,11(16),12,14,19(36),20,23,25,27,29,31(35),32-octadecaene;3,21-bis(2-phenylphenyl)decacyclo[22.10.1.115,19.02,22.04,20.05,18.08,17.011,16.025,30.031,35]hexatriaconta-1(34),2(22),3,5(18),6,8(17),9,11(16),12,14,19(36),20,23,25,27,29,31(35),32-octadecaene;decacyclo[22.10.1.115,19.02,22.04,20.05,18.08,17.011,16.025,30.031,35]hexatriaconta-1(34),2,4(20),5(18),6,8(17),9,11(16),12,14,19(36),21,23,25,27,29,31(35),32-octadecaene;3,21-diphenyldecacyclo[22.10.1.115,19.02,22.04,20.05,18.08,17.011,16.025,30.031,35]hexatriaconta-1(34),2(22),3,5(18),6,8(17),9,11(16),12,14,19(36),20,23,25,27,29,31(35),32-octadecaene
CID 160816568
8,22-bis(4-tert-butyl-2,6-dimethylphenyl)-11-methyl-3,15-diphenyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19(24),20,22,25(29),26-pentadecaene
CID 58068341
22-(3,7-ditert-butylnaphthalen-1-yl)-3-phenyl-15-(2-phenylphenyl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19(24),20,22,25(29),26-pentadecaene
CID 58068265
3,15-bis(3,5-ditert-butylphenyl)-22-[2,4,6-tri(propan-2-yl)phenyl]octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19(24),20,22,25(29),26-pentadecaene;3,15-bis(2-phenylphenyl)-8-[2,4,6-tri(propan-2-yl)phenyl]octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaene;3,15-bis(2-phenylphenyl)-10-[2,4,6-tri(propan-2-yl)phenyl]octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaene
CID 159938576
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
12-(2,7-ditert-butyl-9,9-dimethylfluoren-4-yl)-3,19-dinaphthalen-1-ylnonacyclo[19.11.1.15,9.02,20.04,18.010,15.025,33.026,31.016,34]tetratriaconta-1(32),2,4(18),5,7,9(34),10(15),11,13,16,19,21,23,25(33),26,28,30-heptadecaene
CID 123655668
3,19,29-triphenylnonacyclo[19.11.1.15,9.02,20.04,18.010,15.025,33.026,31.016,34]tetratriaconta-1(33),2,4(18),5,7,9(34),10,12,14,16,19,21,23,25,27,29,31-heptadecaene
CID 123525699

Frequently Asked Questions

What is the IUPAC name of 8-(2,5-ditert-butylphenyl)-3,15-bis(3,5-ditert-butylphenyl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaene?
The IUPAC name of 8-(2,5-ditert-butylphenyl)-3,15-bis(3,5-ditert-butylphenyl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaene (CID 58068264) is 8-(2,5-ditert-butylphenyl)-3,15-bis(3,5-ditert-butylphenyl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaene.
What is the SMILES notation for 8-(2,5-ditert-butylphenyl)-3,15-bis(3,5-ditert-butylphenyl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaene?
The canonical SMILES for 8-(2,5-ditert-butylphenyl)-3,15-bis(3,5-ditert-butylphenyl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaene is CC(C)(C)c1cc(-c2c3cc4c5ccccc5c5cccc(c3c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3c6ccc(-c7cc(C(C)(C)C)ccc7C(C)(C)C)c7cccc(c23)c76)c54)cc(C(C)(C)C)c1.
What is the InChIKey of 8-(2,5-ditert-butylphenyl)-3,15-bis(3,5-ditert-butylphenyl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaene?
The InChIKey is GQEBYBFTUFDMST-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H76/c1-67(2,3)43-29-32-59(72(16,17)18)56(39-43)50-30-31-55-62-52(50)26-22-28-54(62)65-60(41-33-44(68(4,5)6)37-45(34-41)69(7,8)9)58-40-57-49-24-20-19-23-48(49)51-25-21-27-53(63(51)57)64(58)61(66(55)65)42-35-46(70(10,11)12)38-47(36-42)71(13,14)15/h19-40H,1-18H3.
What are the key properties of 8-(2,5-ditert-butylphenyl)-3,15-bis(3,5-ditert-butylphenyl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaene?
8-(2,5-ditert-butylphenyl)-3,15-bis(3,5-ditert-butylphenyl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaene has a molecular weight of 941.40 g/mol, XLogP of 21.42, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,5-ditert-butylphenyl)-3,15-bis(3,5-ditert-butylphenyl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaene is sourced from PubChem (CID 58068264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).