4,5,9,10,14,15-hexakis[3-(trifluoromethyl)phenyl]-30-oxa-2,7,12,17,29,31,32,33-octazaoctacyclo[16.10.1.13,6.18,11.113,16.122,25.019,28.021,26]tritriaconta-1,3(33),4,6,8,10,12,14,16(31),17,19,21(26),23,27-tetradecaene

C66H32F18N8O — CID 177468876

IUPAC4,5,9,10,14,15-hexakis[3-(trifluoromethyl)phenyl]-30-oxa-2,7,12,17,29,31,32,33-octazaoctacyclo[16.10.1.13,6.18,11.113,16.122,25.019,28.021,26]tritriaconta-1,3(33),4,6,8,10,12,14,16(31),17,19,21(26),23,27-tetradecaene
SMILESFC(F)(F)c1cccc(C2=C(c3cccc(C(F)(F)F)c3)c3nc2nc2[nH]c(nc4nc(nc5[nH]c(n3)c3cc6c(cc53)C3C=CC6O3)C(c3cccc(C(F)(F)F)c3)=C4c3cccc(C(F)(F)F)c3)c(-c3cccc(C(F)(F)F)c3)c2-c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C66H32F18N8O/c67-61(68,69)35-13-1-7-29(21-35)47-49(31-9-3-15-37(23-31)63(73,74)75)57-88-55(47)86-53-43-27-41-42(46-20-19-45(41)93-46)28-44(43)54(85-53)87-56-48(30-8-2-14-36(22-30)62(70,71)72)50(32-10-4-16-38(24-32)64(76,77)78)58(89-56)91-60-52(34-12-6-18-40(26-34)66(82,83)84)51(59(90-57)92-60)33-11-5-17-39(25-33)65(79,80)81/h1-28,45-46H,(H2,85,86,87,88,89,90,91,92)
InChIKeyKBFLQTKMYWLHQQ-UHFFFAOYSA-N
MW1295.00 g/mol
LogP19.19
Rot. Bonds6

About 4,5,9,10,14,15-hexakis[3-(trifluoromethyl)phenyl]-30-oxa-2,7,12,17,29,31,32,33-octazaoctacyclo[16.10.1.13,6.18,11.113,16.122,25.019,28.021,26]tritriaconta-1,3(33),4,6,8,10,12,14,16(31),17,19,21(26),23,27-tetradecaene

4,5,9,10,14,15-hexakis[3-(trifluoromethyl)phenyl]-30-oxa-2,7,12,17,29,31,32,33-octazaoctacyclo[16.10.1.13,6.18,11.113,16.122,25.019,28.021,26]tritriaconta-1,3(33),4,6,8,10,12,14,16(31),17,19,21(26),23,27-tetradecaene (PubChem CID 177468876) has the molecular formula C66H32F18N8O and a molecular weight of 1295.00 g/mol. Its IUPAC name is 4,5,9,10,14,15-hexakis[3-(trifluoromethyl)phenyl]-30-oxa-2,7,12,17,29,31,32,33-octazaoctacyclo[16.10.1.13,6.18,11.113,16.122,25.019,28.021,26]tritriaconta-1,3(33),4,6,8,10,12,14,16(31),17,19,21(26),23,27-tetradecaene.

Molecular Properties

Compound Name4,5,9,10,14,15-hexakis[3-(trifluoromethyl)phenyl]-30-oxa-2,7,12,17,29,31,32,33-octazaoctacyclo[16.10.1.13,6.18,11.113,16.122,25.019,28.021,26]tritriaconta-1,3(33),4,6,8,10,12,14,16(31),17,19,21(26),23,27-tetradecaene
PubChem CID177468876
Molecular FormulaC66H32F18N8O
Molecular Weight1295.00 g/mol
Exact Mass1294.24
IUPAC Name4,5,9,10,14,15-hexakis[3-(trifluoromethyl)phenyl]-30-oxa-2,7,12,17,29,31,32,33-octazaoctacyclo[16.10.1.13,6.18,11.113,16.122,25.019,28.021,26]tritriaconta-1,3(33),4,6,8,10,12,14,16(31),17,19,21(26),23,27-tetradecaene
SMILESFC(F)(F)c1cccc(C2=C(c3cccc(C(F)(F)F)c3)c3nc2nc2[nH]c(nc4nc(nc5[nH]c(n3)c3cc6c(cc53)C3C=CC6O3)C(c3cccc(C(F)(F)F)c3)=C4c3cccc(C(F)(F)F)c3)c(-c3cccc(C(F)(F)F)c3)c2-c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C66H32F18N8O/c67-61(68,69)35-13-1-7-29(21-35)47-49(31-9-3-15-37(23-31)63(73,74)75)57-88-55(47)86-53-43-27-41-42(46-20-19-45(41)93-46)28-44(43)54(85-53)87-56-48(30-8-2-14-36(22-30)62(70,71)72)50(32-10-4-16-38(24-32)64(76,77)78)58(89-56)91-60-52(34-12-6-18-40(26-34)66(82,83)84)51(59(90-57)92-60)33-11-5-17-39(25-33)65(79,80)81/h1-28,45-46H,(H2,85,86,87,88,89,90,91,92)
InChIKeyKBFLQTKMYWLHQQ-UHFFFAOYSA-N
XLogP19.19
TPSA118.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001295.00
LogP ≤ 519.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4,5,9,10,14,15-hexakis[3-(trifluoromethyl)phenyl]-30-oxa-2,7,12,17,29,31,32,33-octazaoctacyclo[16.10.1.13,6.18,11.113,16.122,25.019,28.021,26]tritriaconta-1,3(33),4,6,8,10,12,14,16(31),17,19,21(26),23,27-tetradecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,5,9,10,14,15-hexakis[3-(trifluoromethyl)phenyl]-30-oxa-2,7,12,17,29,31,32,33-octazaoctacyclo[16.10.1.13,6.18,11.113,16.122,25.019,28.021,26]tritriaconta-1,3(33),4,6,8,10,12,14,16(31),17,19,21(26),23,27-tetradecaene?
The IUPAC name of 4,5,9,10,14,15-hexakis[3-(trifluoromethyl)phenyl]-30-oxa-2,7,12,17,29,31,32,33-octazaoctacyclo[16.10.1.13,6.18,11.113,16.122,25.019,28.021,26]tritriaconta-1,3(33),4,6,8,10,12,14,16(31),17,19,21(26),23,27-tetradecaene (CID 177468876) is 4,5,9,10,14,15-hexakis[3-(trifluoromethyl)phenyl]-30-oxa-2,7,12,17,29,31,32,33-octazaoctacyclo[16.10.1.13,6.18,11.113,16.122,25.019,28.021,26]tritriaconta-1,3(33),4,6,8,10,12,14,16(31),17,19,21(26),23,27-tetradecaene.
What is the SMILES notation for 4,5,9,10,14,15-hexakis[3-(trifluoromethyl)phenyl]-30-oxa-2,7,12,17,29,31,32,33-octazaoctacyclo[16.10.1.13,6.18,11.113,16.122,25.019,28.021,26]tritriaconta-1,3(33),4,6,8,10,12,14,16(31),17,19,21(26),23,27-tetradecaene?
The canonical SMILES for 4,5,9,10,14,15-hexakis[3-(trifluoromethyl)phenyl]-30-oxa-2,7,12,17,29,31,32,33-octazaoctacyclo[16.10.1.13,6.18,11.113,16.122,25.019,28.021,26]tritriaconta-1,3(33),4,6,8,10,12,14,16(31),17,19,21(26),23,27-tetradecaene is FC(F)(F)c1cccc(C2=C(c3cccc(C(F)(F)F)c3)c3nc2nc2[nH]c(nc4nc(nc5[nH]c(n3)c3cc6c(cc53)C3C=CC6O3)C(c3cccc(C(F)(F)F)c3)=C4c3cccc(C(F)(F)F)c3)c(-c3cccc(C(F)(F)F)c3)c2-c2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 4,5,9,10,14,15-hexakis[3-(trifluoromethyl)phenyl]-30-oxa-2,7,12,17,29,31,32,33-octazaoctacyclo[16.10.1.13,6.18,11.113,16.122,25.019,28.021,26]tritriaconta-1,3(33),4,6,8,10,12,14,16(31),17,19,21(26),23,27-tetradecaene?
The InChIKey is KBFLQTKMYWLHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H32F18N8O/c67-61(68,69)35-13-1-7-29(21-35)47-49(31-9-3-15-37(23-31)63(73,74)75)57-88-55(47)86-53-43-27-41-42(46-20-19-45(41)93-46)28-44(43)54(85-53)87-56-48(30-8-2-14-36(22-30)62(70,71)72)50(32-10-4-16-38(24-32)64(76,77)78)58(89-56)91-60-52(34-12-6-18-40(26-34)66(82,83)84)51(59(90-57)92-60)33-11-5-17-39(25-33)65(79,80)81/h1-28,45-46H,(H2,85,86,87,88,89,90,91,92).
What are the key properties of 4,5,9,10,14,15-hexakis[3-(trifluoromethyl)phenyl]-30-oxa-2,7,12,17,29,31,32,33-octazaoctacyclo[16.10.1.13,6.18,11.113,16.122,25.019,28.021,26]tritriaconta-1,3(33),4,6,8,10,12,14,16(31),17,19,21(26),23,27-tetradecaene?
4,5,9,10,14,15-hexakis[3-(trifluoromethyl)phenyl]-30-oxa-2,7,12,17,29,31,32,33-octazaoctacyclo[16.10.1.13,6.18,11.113,16.122,25.019,28.021,26]tritriaconta-1,3(33),4,6,8,10,12,14,16(31),17,19,21(26),23,27-tetradecaene has a molecular weight of 1295.00 g/mol, XLogP of 19.19, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,9,10,14,15-hexakis[3-(trifluoromethyl)phenyl]-30-oxa-2,7,12,17,29,31,32,33-octazaoctacyclo[16.10.1.13,6.18,11.113,16.122,25.019,28.021,26]tritriaconta-1,3(33),4,6,8,10,12,14,16(31),17,19,21(26),23,27-tetradecaene is sourced from PubChem (CID 177468876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).