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

C54H28F6 — CID 58050198

IUPAC3,20-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
SMILESCc1cc(-c2c3c4ccc5c6c(ccc(c3c(-c3cc(C)cc(C(F)(F)F)c3)c3c7ccc8c9c(ccc(c23)c97)-c2ccccc2-8)c64)-c2ccccc2-5)cc(C(F)(F)F)c1
InChIInChI=1S/C54H28F6/c1-25-19-27(23-29(21-25)53(55,56)57)43-49-39-15-11-35-31-7-3-5-9-33(31)37-13-17-41(47(39)45(35)37)51(49)44(28-20-26(2)22-30(24-28)54(58,59)60)52-42-18-14-38-34-10-6-4-8-32(34)36-12-16-40(50(43)52)48(42)46(36)38/h3-24H,1-2H3
InChIKeyHXMUWHYAARGYII-UHFFFAOYSA-N
MW790.81 g/mol
LogP16.76
Rot. Bonds2

About 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

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 (PubChem CID 58050198) has the molecular formula C54H28F6 and a molecular weight of 790.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,20-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
PubChem CID58050198
Molecular FormulaC54H28F6
Molecular Weight790.81 g/mol
Exact Mass790.21
IUPAC Name3,20-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
SMILESCc1cc(-c2c3c4ccc5c6c(ccc(c3c(-c3cc(C)cc(C(F)(F)F)c3)c3c7ccc8c9c(ccc(c23)c97)-c2ccccc2-8)c64)-c2ccccc2-5)cc(C(F)(F)F)c1
InChIInChI=1S/C54H28F6/c1-25-19-27(23-29(21-25)53(55,56)57)43-49-39-15-11-35-31-7-3-5-9-33(31)37-13-17-41(47(39)45(35)37)51(49)44(28-20-26(2)22-30(24-28)54(58,59)60)52-42-18-14-38-34-10-6-4-8-32(34)36-12-16-40(50(43)52)48(42)46(36)38/h3-24H,1-2H3
InChIKeyHXMUWHYAARGYII-UHFFFAOYSA-N
XLogP16.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.81
LogP ≤ 516.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 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 with MolForge

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Related Compounds

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CID 123883771
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1-[2,4-bis(trifluoromethyl)phenyl]-3-methyl-5-(trifluoromethyl)benzene
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1,3-bis[3,5-bis(trifluoromethyl)phenyl]-2-methylbenzene
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8,8-dimethyl-5-(trifluoromethyl)hexacyclo[10.9.2.02,7.09,22.013,18.019,23]tricosa-1(22),2(7),3,5,9,11,13,15,17,19(23),20-undecaene
CID 59002165

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(-c2c3c4ccc5c6c(ccc(c3c(-c3cc(C)cc(C(F)(F)F)c3)c3c7ccc8c9c(ccc(c23)c97)-c2ccccc2-8)c64)-c2ccccc2-5)cc(C(F)(F)F)c1.
What is the InChIKey of 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?
The InChIKey is HXMUWHYAARGYII-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H28F6/c1-25-19-27(23-29(21-25)53(55,56)57)43-49-39-15-11-35-31-7-3-5-9-33(31)37-13-17-41(47(39)45(35)37)51(49)44(28-20-26(2)22-30(24-28)54(58,59)60)52-42-18-14-38-34-10-6-4-8-32(34)36-12-16-40(50(43)52)48(42)46(36)38/h3-24H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 790.81 g/mol, XLogP of 16.76, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58050198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).