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

C53H27F9 — CID 132515075

IUPAC8,25,27-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
SMILESFC(F)(F)c1ccc(-c2ccc3c4c2c(-c2ccc(C(F)(F)F)cc2)c2ccccc2c4c2cc4ccccc4c4c(-c5ccc(C(F)(F)F)cc5)c5ccccc5c3c24)cc1
InChIInChI=1S/C53H27F9/c54-51(55,56)32-19-13-28(14-20-32)36-25-26-41-45-39-11-5-3-9-37(39)43(29-15-21-33(22-16-29)52(57,58)59)47-35-8-2-1-7-31(35)27-42(50(45)47)46-40-12-6-4-10-38(40)44(48(36)49(41)46)30-17-23-34(24-18-30)53(60,61)62/h1-27H
InChIKeyKTZNPHMHSWPNAK-UHFFFAOYSA-N
MW834.78 g/mol
LogP17.25
Rot. Bonds3

About 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

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 (PubChem CID 132515075) has the molecular formula C53H27F9 and a molecular weight of 834.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8,25,27-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
PubChem CID132515075
Molecular FormulaC53H27F9
Molecular Weight834.78 g/mol
Exact Mass834.20
IUPAC Name8,25,27-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
SMILESFC(F)(F)c1ccc(-c2ccc3c4c2c(-c2ccc(C(F)(F)F)cc2)c2ccccc2c4c2cc4ccccc4c4c(-c5ccc(C(F)(F)F)cc5)c5ccccc5c3c24)cc1
InChIInChI=1S/C53H27F9/c54-51(55,56)32-19-13-28(14-20-32)36-25-26-41-45-39-11-5-3-9-37(39)43(29-15-21-33(22-16-29)52(57,58)59)47-35-8-2-1-7-31(35)27-42(50(45)47)46-40-12-6-4-10-38(40)44(48(36)49(41)46)30-17-23-34(24-18-30)53(60,61)62/h1-27H
InChIKeyKTZNPHMHSWPNAK-UHFFFAOYSA-N
XLogP17.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.78
LogP ≤ 517.25
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 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 with MolForge

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Related Compounds

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
19-phenyl-30,37-bis(2-phenylphenyl)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(50),11,13,15,17,19,21,23,25(49),26(42),27(39),28(48),29,31,33,35,37,40,43(47),44-pentacosaene
CID 154622175
30,37-diphenyl-19-(2-phenylphenyl)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(50),11,13,15,17,19,21,23,25(49),26(42),27(39),28(48),29,31,33,35,37,40,43(47),44-pentacosaene
CID 154622164
5,8-bis[4-(trifluoromethyl)phenyl]benzo[c]phenanthrene
CID 59282523
9,24-diphenylheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),2(28),3,5,7,9,11,13,15(27),16,18,20,22,24-tetradecaene
CID 59642846
3,10,19-triphenylnonacyclo[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 58470850
35-phenyl-28-(2-phenylphenyl)dodecacyclo[24.14.1.14,8.02,24.03,21.05,40.09,18.010,15.027,36.029,34.037,41.019,42]dotetraconta-1(40),2(24),3(21),4,6,8(42),9(18),10,12,14,16,19,22,25,27,29,31,33,35,37(41),38-henicosaene
CID 58927054
10,17,28,35-tetraphenyldodecacyclo[24.14.1.14,8.02,24.03,21.05,40.09,18.011,16.027,36.029,34.037,41.019,42]dotetraconta-1(40),2(24),3(21),4,6,8(42),9,11,13,15,17,19,22,25,27,29,31,33,35,37(41),38-henicosaene
CID 20769968
nonacyclo[16.13.2.12,6.08,13.015,32.019,24.025,33.026,31.014,34]tetratriaconta-1(32),2,4,6,8,10,12,14(34),15,17,19,21,23,25(33),26,28,30-heptadecaene
CID 150432645
4,10-bis[4-(trifluoromethyl)phenyl]pyrene
CID 122550344
3-phenylheptacyclo[13.11.1.12,10.04,9.017,22.023,27.014,28]octacosa-1(26),2,4,6,8,10(28),11,13,15,17,19,21,23(27),24-tetradecaene
CID 59642464
3,23-bis(4-tert-butylphenyl)decacyclo[23.11.1.17,15.02,24.04,22.06,20.09,14.027,32.033,37.019,38]octatriaconta-1(36),2,4(22),5,7,9,11,13,15(38),16,18,20,23,25,27,29,31,33(37),34-nonadecaene
CID 140699497

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is FC(F)(F)c1ccc(-c2ccc3c4c2c(-c2ccc(C(F)(F)F)cc2)c2ccccc2c4c2cc4ccccc4c4c(-c5ccc(C(F)(F)F)cc5)c5ccccc5c3c24)cc1.
What is the InChIKey of 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?
The InChIKey is KTZNPHMHSWPNAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H27F9/c54-51(55,56)32-19-13-28(14-20-32)36-25-26-41-45-39-11-5-3-9-37(39)43(29-15-21-33(22-16-29)52(57,58)59)47-35-8-2-1-7-31(35)27-42(50(45)47)46-40-12-6-4-10-38(40)44(48(36)49(41)46)30-17-23-34(24-18-30)53(60,61)62/h1-27H.
What are the key properties of 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?
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 has a molecular weight of 834.78 g/mol, XLogP of 17.25, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 132515075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).