37-[3,5-bis(trifluoromethyl)phenyl]-7,14-di(propan-2-yl)-28,30-bis(trifluoromethyl)tridecacyclo[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(31),27,29,32(44),33,35,37,39-tricosaene

C62H34F12 — CID 89418498

IUPAC37-[3,5-bis(trifluoromethyl)phenyl]-7,14-di(propan-2-yl)-28,30-bis(trifluoromethyl)tridecacyclo[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(31),27,29,32(44),33,35,37,39-tricosaene
SMILESCC(C)c1c2c(c(C(C)C)c3ccccc13)-c1ccc3c4ccc5c6c(ccc(c7ccc-2c1c73)c46)c1c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cccc3c4c(C(F)(F)F)cc(C(F)(F)F)cc4c(c23)c51
InChIInChI=1S/C62H34F12/c1-25(2)45-31-8-5-6-9-32(31)46(26(3)4)55-40-17-13-34-36-15-19-42-52-41(18-14-35(50(36)52)33-12-16-39(54(45)55)51(40)49(33)34)56-47(27-20-28(59(63,64)65)22-29(21-27)60(66,67)68)37-10-7-11-38-48-43(58(53(37)38)57(42)56)23-30(61(69,70)71)24-44(48)62(72,73)74/h5-26H,1-4H3
InChIKeyCRLOPCMQDDWGAQ-UHFFFAOYSA-N
MW1006.93 g/mol
LogP21.17
Rot. Bonds3

About 37-[3,5-bis(trifluoromethyl)phenyl]-7,14-di(propan-2-yl)-28,30-bis(trifluoromethyl)tridecacyclo[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(31),27,29,32(44),33,35,37,39-tricosaene

37-[3,5-bis(trifluoromethyl)phenyl]-7,14-di(propan-2-yl)-28,30-bis(trifluoromethyl)tridecacyclo[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(31),27,29,32(44),33,35,37,39-tricosaene (PubChem CID 89418498) has the molecular formula C62H34F12 and a molecular weight of 1006.93 g/mol. Its IUPAC name is 37-[3,5-bis(trifluoromethyl)phenyl]-7,14-di(propan-2-yl)-28,30-bis(trifluoromethyl)tridecacyclo[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(31),27,29,32(44),33,35,37,39-tricosaene.

Molecular Properties

Compound Name37-[3,5-bis(trifluoromethyl)phenyl]-7,14-di(propan-2-yl)-28,30-bis(trifluoromethyl)tridecacyclo[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(31),27,29,32(44),33,35,37,39-tricosaene
PubChem CID89418498
Molecular FormulaC62H34F12
Molecular Weight1006.93 g/mol
Exact Mass1006.25
IUPAC Name37-[3,5-bis(trifluoromethyl)phenyl]-7,14-di(propan-2-yl)-28,30-bis(trifluoromethyl)tridecacyclo[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(31),27,29,32(44),33,35,37,39-tricosaene
SMILESCC(C)c1c2c(c(C(C)C)c3ccccc13)-c1ccc3c4ccc5c6c(ccc(c7ccc-2c1c73)c46)c1c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cccc3c4c(C(F)(F)F)cc(C(F)(F)F)cc4c(c23)c51
InChIInChI=1S/C62H34F12/c1-25(2)45-31-8-5-6-9-32(31)46(26(3)4)55-40-17-13-34-36-15-19-42-52-41(18-14-35(50(36)52)33-12-16-39(54(45)55)51(40)49(33)34)56-47(27-20-28(59(63,64)65)22-29(21-27)60(66,67)68)37-10-7-11-38-48-43(58(53(37)38)57(42)56)23-30(61(69,70)71)24-44(48)62(72,73)74/h5-26H,1-4H3
InChIKeyCRLOPCMQDDWGAQ-UHFFFAOYSA-N
XLogP21.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001006.93
LogP ≤ 521.17
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 37-[3,5-bis(trifluoromethyl)phenyl]-7,14-di(propan-2-yl)-28,30-bis(trifluoromethyl)tridecacyclo[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(31),27,29,32(44),33,35,37,39-tricosaene with MolForge

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Related Compounds

13,14-dimethyl-19-phenyl-30,37-di(propan-2-yl)tetradecacyclo[22.21.2.225,28.13,10.02,20.04,9.011,16.021,46.026,42.027,39.029,38.031,36.043,47.018,50]pentaconta-1(46),2,4,6,8,10,12,14,16,18(50),19,21,23,25(49),26(42),27(39),28(48),29,31,33,35,37,40,43(47),44-pentacosaene
CID 154622125
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
3-phenyl-19-(2-phenylphenyl)-30,37-di(propan-2-yl)tetradecacyclo[22.21.2.225,28.17,11.02,20.04,18.06,16.021,46.026,42.027,39.029,38.031,36.043,47.015,50]pentaconta-1(46),2,4(18),5,7,9,11(50),12,14,16,19,21,23,25(49),26(42),27(39),28(48),29,31,33,35,37,40,43(47),44-pentacosaene
CID 153474237
3,20-bis[3-methyl-5-(trifluoromethyl)phenyl]undecacyclo[23.9.2.25,8.02,21.04,19.06,18.07,15.09,14.022,35.026,31.032,36]octatriaconta-1(35),2,4(19),5,7,9,11,13,15,17,20,22,24,26,28,30,32(36),33,37-nonadecaene
CID 58050198
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
17-(2-methylphenyl)-30,37-di(propan-2-yl)tetradecacyclo[22.21.2.225,28.13,10.02,20.04,9.011,16.021,46.026,42.027,39.029,38.031,36.043,47.018,50]pentaconta-1(45),2,4,6,8,10(50),11,13,15,17,19,21(46),22,24(47),25,27,29,31,33,35,37,39,41,43,48-pentacosaene
CID 154622185
8,25,27-tris[4-(trifluoromethyl)phenyl]octacyclo[15.13.1.118,26.02,7.09,31.010,15.019,24.030,32]dotriaconta-1(31),2,4,6,8,10,12,14,16,18(32),19,21,23,25,27,29-hexadecaene
CID 132515075
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
1,3-bis[2,6-di(propan-2-yl)phenyl]-5-(trifluoromethyl)benzene
CID 101460916
15,20-bis[4-(trifluoromethyl)phenyl]heptacyclo[14.10.2.02,7.08,28.09,14.019,27.021,26]octacosa-1(27),2,4,6,8(28),9,11,13,15,17,19,21,23,25-tetradecaene
CID 122205192
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
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

Frequently Asked Questions

What is the IUPAC name of 37-[3,5-bis(trifluoromethyl)phenyl]-7,14-di(propan-2-yl)-28,30-bis(trifluoromethyl)tridecacyclo[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(31),27,29,32(44),33,35,37,39-tricosaene?
The IUPAC name of 37-[3,5-bis(trifluoromethyl)phenyl]-7,14-di(propan-2-yl)-28,30-bis(trifluoromethyl)tridecacyclo[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(31),27,29,32(44),33,35,37,39-tricosaene (CID 89418498) is 37-[3,5-bis(trifluoromethyl)phenyl]-7,14-di(propan-2-yl)-28,30-bis(trifluoromethyl)tridecacyclo[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(31),27,29,32(44),33,35,37,39-tricosaene.
What is the SMILES notation for 37-[3,5-bis(trifluoromethyl)phenyl]-7,14-di(propan-2-yl)-28,30-bis(trifluoromethyl)tridecacyclo[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(31),27,29,32(44),33,35,37,39-tricosaene?
The canonical SMILES for 37-[3,5-bis(trifluoromethyl)phenyl]-7,14-di(propan-2-yl)-28,30-bis(trifluoromethyl)tridecacyclo[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(31),27,29,32(44),33,35,37,39-tricosaene is CC(C)c1c2c(c(C(C)C)c3ccccc13)-c1ccc3c4ccc5c6c(ccc(c7ccc-2c1c73)c46)c1c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cccc3c4c(C(F)(F)F)cc(C(F)(F)F)cc4c(c23)c51.
What is the InChIKey of 37-[3,5-bis(trifluoromethyl)phenyl]-7,14-di(propan-2-yl)-28,30-bis(trifluoromethyl)tridecacyclo[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(31),27,29,32(44),33,35,37,39-tricosaene?
The InChIKey is CRLOPCMQDDWGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H34F12/c1-25(2)45-31-8-5-6-9-32(31)46(26(3)4)55-40-17-13-34-36-15-19-42-52-41(18-14-35(50(36)52)33-12-16-39(54(45)55)51(40)49(33)34)56-47(27-20-28(59(63,64)65)22-29(21-27)60(66,67)68)37-10-7-11-38-48-43(58(53(37)38)57(42)56)23-30(61(69,70)71)24-44(48)62(72,73)74/h5-26H,1-4H3.
What are the key properties of 37-[3,5-bis(trifluoromethyl)phenyl]-7,14-di(propan-2-yl)-28,30-bis(trifluoromethyl)tridecacyclo[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(31),27,29,32(44),33,35,37,39-tricosaene?
37-[3,5-bis(trifluoromethyl)phenyl]-7,14-di(propan-2-yl)-28,30-bis(trifluoromethyl)tridecacyclo[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(31),27,29,32(44),33,35,37,39-tricosaene has a molecular weight of 1006.93 g/mol, XLogP of 21.17, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 37-[3,5-bis(trifluoromethyl)phenyl]-7,14-di(propan-2-yl)-28,30-bis(trifluoromethyl)tridecacyclo[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(31),27,29,32(44),33,35,37,39-tricosaene is sourced from PubChem (CID 89418498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).