35,39-ditert-butyl-3,27-bis(3,5-difluorophenyl)-14-(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

C78H52F4 — CID 89402794

IUPAC35,39-ditert-butyl-3,27-bis(3,5-difluorophenyl)-14-(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
SMILESCc1cccc(C)c1-c1ccc2c3ccc4c5cc6c(-c7cc(F)cc(F)c7)c7c8ccc9c%10cc(C(C)(C)C)cc%11cc(C(C)(C)C)cc(c%12ccc(c7c(-c7cc(F)cc(F)c7)c6cc5c5ccc(c6cccc1c62)c3c54)c8c%129)c%11%10
InChIInChI=1S/C78H52F4/c1-37-11-9-12-38(2)66(37)50-15-16-51-53-18-20-55-61-36-65-64(35-60(61)54-19-17-52(71(53)72(54)55)49-14-10-13-48(50)70(49)51)68(40-27-44(79)33-45(80)28-40)75-58-23-21-56-62-31-42(77(3,4)5)25-39-26-43(78(6,7)8)32-63(67(39)62)57-22-24-59(74(58)73(56)57)76(75)69(65)41-29-46(81)34-47(82)30-41/h9-36H,1-8H3
InChIKeyBUAXDGJDBBGMOL-UHFFFAOYSA-N
MW1065.27 g/mol
LogP23.20
Rot. Bonds3

About 35,39-ditert-butyl-3,27-bis(3,5-difluorophenyl)-14-(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

35,39-ditert-butyl-3,27-bis(3,5-difluorophenyl)-14-(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 (PubChem CID 89402794) has the molecular formula C78H52F4 and a molecular weight of 1065.27 g/mol. Its IUPAC name is 35,39-ditert-butyl-3,27-bis(3,5-difluorophenyl)-14-(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.

Molecular Properties

Compound Name35,39-ditert-butyl-3,27-bis(3,5-difluorophenyl)-14-(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
PubChem CID89402794
Molecular FormulaC78H52F4
Molecular Weight1065.27 g/mol
Exact Mass1064.40
IUPAC Name35,39-ditert-butyl-3,27-bis(3,5-difluorophenyl)-14-(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
SMILESCc1cccc(C)c1-c1ccc2c3ccc4c5cc6c(-c7cc(F)cc(F)c7)c7c8ccc9c%10cc(C(C)(C)C)cc%11cc(C(C)(C)C)cc(c%12ccc(c7c(-c7cc(F)cc(F)c7)c6cc5c5ccc(c6cccc1c62)c3c54)c8c%129)c%11%10
InChIInChI=1S/C78H52F4/c1-37-11-9-12-38(2)66(37)50-15-16-51-53-18-20-55-61-36-65-64(35-60(61)54-19-17-52(71(53)72(54)55)49-14-10-13-48(50)70(49)51)68(40-27-44(79)33-45(80)28-40)75-58-23-21-56-62-31-42(77(3,4)5)25-39-26-43(78(6,7)8)32-63(67(39)62)57-22-24-59(74(58)73(56)57)76(75)69(65)41-29-46(81)34-47(82)30-41/h9-36H,1-8H3
InChIKeyBUAXDGJDBBGMOL-UHFFFAOYSA-N
XLogP23.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001065.27
LogP ≤ 523.20
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 35,39-ditert-butyl-3,27-bis(3,5-difluorophenyl)-14-(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 with MolForge

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Related Compounds

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
14,38-bis(2,6-dimethylphenyl)-3,27-bis(2-methylphenyl)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;35,39-ditert-butyl-14-(2,6-dimethylphenyl)-3,27-bis(2-methylphenyl)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;35,39-ditert-butyl-14-[2,6-di(propan-2-yl)phenyl]-3,27-bis(2-methylphenyl)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;38-(2,6-dimethylphenyl)-3,27-bis(2-methylphenyl)-14-(2-methyl-6-propan-2-ylphenyl)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 161034011
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
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
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
9,13-ditert-butyl-5,17-diphenylnonacyclo[19.11.1.17,11.02,20.04,18.06,16.023,28.029,33.015,34]tetratriaconta-1(32),2,4(18),5,7(34),8,10,12,14,16,19,21,23,25,27,29(33),30-heptadecaene
CID 58470908
14,38-bis(2,6-dimethylphenyl)-3,27-diphenyltetradecacyclo[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;35,39-ditert-butyl-14-(2-tert-butylphenyl)-3,27-diphenyltetradecacyclo[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;35,39-ditert-butyl-3,27-diphenyl-14-(2-phenylphenyl)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;12,34-dimethyl-3,27-diphenyltetradecacyclo[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(45),2,4(26),5,7(50),8(23),9(20),10(49),11,13,15(48),16,18,21,24,27,29,31,33,35,37(47),38,40,42(46),43-pentacosaene;14-(2-methylphenyl)-3,27-diphenyl-34,39-di(propan-2-yl)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(45),2,4(26),5,7(50),8(23),9(20),10(49),11,13,15,17,19(48),21,24,27,29,31,33,35,37,39,41(47),42(46),43-pentacosaene
CID 159413789
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
3,19-bis(3,5-difluorophenyl)nonacyclo[19.11.1.17,11.02,20.04,18.06,16.023,28.029,33.015,34]tetratriaconta-1(32),2,4(18),5,7,9,11(34),12,14,16,19,21,23,25,27,29(33),30-heptadecaene
CID 58470895
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
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
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

Frequently Asked Questions

What is the IUPAC name of 35,39-ditert-butyl-3,27-bis(3,5-difluorophenyl)-14-(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?
The IUPAC name of 35,39-ditert-butyl-3,27-bis(3,5-difluorophenyl)-14-(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 89402794) is 35,39-ditert-butyl-3,27-bis(3,5-difluorophenyl)-14-(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.
What is the SMILES notation for 35,39-ditert-butyl-3,27-bis(3,5-difluorophenyl)-14-(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?
The canonical SMILES for 35,39-ditert-butyl-3,27-bis(3,5-difluorophenyl)-14-(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 is Cc1cccc(C)c1-c1ccc2c3ccc4c5cc6c(-c7cc(F)cc(F)c7)c7c8ccc9c%10cc(C(C)(C)C)cc%11cc(C(C)(C)C)cc(c%12ccc(c7c(-c7cc(F)cc(F)c7)c6cc5c5ccc(c6cccc1c62)c3c54)c8c%129)c%11%10.
What is the InChIKey of 35,39-ditert-butyl-3,27-bis(3,5-difluorophenyl)-14-(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?
The InChIKey is BUAXDGJDBBGMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H52F4/c1-37-11-9-12-38(2)66(37)50-15-16-51-53-18-20-55-61-36-65-64(35-60(61)54-19-17-52(71(53)72(54)55)49-14-10-13-48(50)70(49)51)68(40-27-44(79)33-45(80)28-40)75-58-23-21-56-62-31-42(77(3,4)5)25-39-26-43(78(6,7)8)32-63(67(39)62)57-22-24-59(74(58)73(56)57)76(75)69(65)41-29-46(81)34-47(82)30-41/h9-36H,1-8H3.
What are the key properties of 35,39-ditert-butyl-3,27-bis(3,5-difluorophenyl)-14-(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?
35,39-ditert-butyl-3,27-bis(3,5-difluorophenyl)-14-(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 has a molecular weight of 1065.27 g/mol, XLogP of 23.20, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 35,39-ditert-butyl-3,27-bis(3,5-difluorophenyl)-14-(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 is sourced from PubChem (CID 89402794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).