25-methyl-2,13,24-tris(2,3,4,5,6-pentafluorophenyl)-7,8,18,19,28,29-hexakis-phenyl-26,33,34,35,36,37-hexazahexacyclo[28.2.1.13,6.19,12.114,17.120,23]heptatriaconta-1,3(37),4,6,8,10,12(36),13,15,17,19,21,23,25,27,29,31-heptadecaene

C86H47F15N6 — CID 162415867

IUPAC25-methyl-2,13,24-tris(2,3,4,5,6-pentafluorophenyl)-7,8,18,19,28,29-hexakis-phenyl-26,33,34,35,36,37-hexazahexacyclo[28.2.1.13,6.19,12.114,17.120,23]heptatriaconta-1,3(37),4,6,8,10,12(36),13,15,17,19,21,23,25,27,29,31-heptadecaene
SMILESCc1ncc(-c2ccccc2)c(-c2ccccc2)c2ccc([nH]2)c(-c2c(F)c(F)c(F)c(F)c2F)c2nc(c(-c3ccccc3)c(-c3ccccc3)c3nc(c(-c4c(F)c(F)c(F)c(F)c4F)c4ccc([nH]4)c(-c4ccccc4)c(-c4ccccc4)c4ccc([nH]4)c1-c1c(F)c(F)c(F)c(F)c1F)C=C3)C=C2
InChIInChI=1S/C86H47F15N6/c1-43-61(69-72(87)78(93)84(99)79(94)73(69)88)51-32-34-53(103-51)63(46-24-12-4-13-25-46)64(47-26-14-5-15-27-47)54-36-40-59(106-54)68(71-76(91)82(97)86(101)83(98)77(71)92)60-41-37-56(107-60)66(49-30-18-7-19-31-49)65(48-28-16-6-17-29-48)55-35-39-58(105-55)67(70-74(89)80(95)85(100)81(96)75(70)90)57-38-33-52(104-57)62(45-22-10-3-11-23-45)50(42-102-43)44-20-8-2-9-21-44/h2-42,103-104,106H,1H3/b50-42-,61-43+,61-51-,62-50+,62-52+,63-53+,64-54-,64-63-,65-55-,66-56-,66-65-,67-57-,67-58+,68-59+,68-60+,102-42-,102-43-
InChIKeyMUAGLUABSVCRDO-ZRIDBLQBSA-N
MW1449.33 g/mol
LogP24.74
Rot. Bonds9

About 25-methyl-2,13,24-tris(2,3,4,5,6-pentafluorophenyl)-7,8,18,19,28,29-hexakis-phenyl-26,33,34,35,36,37-hexazahexacyclo[28.2.1.13,6.19,12.114,17.120,23]heptatriaconta-1,3(37),4,6,8,10,12(36),13,15,17,19,21,23,25,27,29,31-heptadecaene

25-methyl-2,13,24-tris(2,3,4,5,6-pentafluorophenyl)-7,8,18,19,28,29-hexakis-phenyl-26,33,34,35,36,37-hexazahexacyclo[28.2.1.13,6.19,12.114,17.120,23]heptatriaconta-1,3(37),4,6,8,10,12(36),13,15,17,19,21,23,25,27,29,31-heptadecaene (PubChem CID 162415867) has the molecular formula C86H47F15N6 and a molecular weight of 1449.33 g/mol. Its IUPAC name is 25-methyl-2,13,24-tris(2,3,4,5,6-pentafluorophenyl)-7,8,18,19,28,29-hexakis-phenyl-26,33,34,35,36,37-hexazahexacyclo[28.2.1.13,6.19,12.114,17.120,23]heptatriaconta-1,3(37),4,6,8,10,12(36),13,15,17,19,21,23,25,27,29,31-heptadecaene.

Molecular Properties

Compound Name25-methyl-2,13,24-tris(2,3,4,5,6-pentafluorophenyl)-7,8,18,19,28,29-hexakis-phenyl-26,33,34,35,36,37-hexazahexacyclo[28.2.1.13,6.19,12.114,17.120,23]heptatriaconta-1,3(37),4,6,8,10,12(36),13,15,17,19,21,23,25,27,29,31-heptadecaene
PubChem CID162415867
Molecular FormulaC86H47F15N6
Molecular Weight1449.33 g/mol
Exact Mass1448.36
IUPAC Name25-methyl-2,13,24-tris(2,3,4,5,6-pentafluorophenyl)-7,8,18,19,28,29-hexakis-phenyl-26,33,34,35,36,37-hexazahexacyclo[28.2.1.13,6.19,12.114,17.120,23]heptatriaconta-1,3(37),4,6,8,10,12(36),13,15,17,19,21,23,25,27,29,31-heptadecaene
SMILESCc1ncc(-c2ccccc2)c(-c2ccccc2)c2ccc([nH]2)c(-c2c(F)c(F)c(F)c(F)c2F)c2nc(c(-c3ccccc3)c(-c3ccccc3)c3nc(c(-c4c(F)c(F)c(F)c(F)c4F)c4ccc([nH]4)c(-c4ccccc4)c(-c4ccccc4)c4ccc([nH]4)c1-c1c(F)c(F)c(F)c(F)c1F)C=C3)C=C2
InChIInChI=1S/C86H47F15N6/c1-43-61(69-72(87)78(93)84(99)79(94)73(69)88)51-32-34-53(103-51)63(46-24-12-4-13-25-46)64(47-26-14-5-15-27-47)54-36-40-59(106-54)68(71-76(91)82(97)86(101)83(98)77(71)92)60-41-37-56(107-60)66(49-30-18-7-19-31-49)65(48-28-16-6-17-29-48)55-35-39-58(105-55)67(70-74(89)80(95)85(100)81(96)75(70)90)57-38-33-52(104-57)62(45-22-10-3-11-23-45)50(42-102-43)44-20-8-2-9-21-44/h2-42,103-104,106H,1H3/b50-42-,61-43+,61-51-,62-50+,62-52+,63-53+,64-54-,64-63-,65-55-,66-56-,66-65-,67-57-,67-58+,68-59+,68-60+,102-42-,102-43-
InChIKeyMUAGLUABSVCRDO-ZRIDBLQBSA-N
XLogP24.74
TPSA86.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms107
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001449.33
LogP ≤ 524.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 25-methyl-2,13,24-tris(2,3,4,5,6-pentafluorophenyl)-7,8,18,19,28,29-hexakis-phenyl-26,33,34,35,36,37-hexazahexacyclo[28.2.1.13,6.19,12.114,17.120,23]heptatriaconta-1,3(37),4,6,8,10,12(36),13,15,17,19,21,23,25,27,29,31-heptadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 25-methyl-2,13,24-tris(2,3,4,5,6-pentafluorophenyl)-7,8,18,19,28,29-hexakis-phenyl-26,33,34,35,36,37-hexazahexacyclo[28.2.1.13,6.19,12.114,17.120,23]heptatriaconta-1,3(37),4,6,8,10,12(36),13,15,17,19,21,23,25,27,29,31-heptadecaene?
The IUPAC name of 25-methyl-2,13,24-tris(2,3,4,5,6-pentafluorophenyl)-7,8,18,19,28,29-hexakis-phenyl-26,33,34,35,36,37-hexazahexacyclo[28.2.1.13,6.19,12.114,17.120,23]heptatriaconta-1,3(37),4,6,8,10,12(36),13,15,17,19,21,23,25,27,29,31-heptadecaene (CID 162415867) is 25-methyl-2,13,24-tris(2,3,4,5,6-pentafluorophenyl)-7,8,18,19,28,29-hexakis-phenyl-26,33,34,35,36,37-hexazahexacyclo[28.2.1.13,6.19,12.114,17.120,23]heptatriaconta-1,3(37),4,6,8,10,12(36),13,15,17,19,21,23,25,27,29,31-heptadecaene.
What is the SMILES notation for 25-methyl-2,13,24-tris(2,3,4,5,6-pentafluorophenyl)-7,8,18,19,28,29-hexakis-phenyl-26,33,34,35,36,37-hexazahexacyclo[28.2.1.13,6.19,12.114,17.120,23]heptatriaconta-1,3(37),4,6,8,10,12(36),13,15,17,19,21,23,25,27,29,31-heptadecaene?
The canonical SMILES for 25-methyl-2,13,24-tris(2,3,4,5,6-pentafluorophenyl)-7,8,18,19,28,29-hexakis-phenyl-26,33,34,35,36,37-hexazahexacyclo[28.2.1.13,6.19,12.114,17.120,23]heptatriaconta-1,3(37),4,6,8,10,12(36),13,15,17,19,21,23,25,27,29,31-heptadecaene is Cc1ncc(-c2ccccc2)c(-c2ccccc2)c2ccc([nH]2)c(-c2c(F)c(F)c(F)c(F)c2F)c2nc(c(-c3ccccc3)c(-c3ccccc3)c3nc(c(-c4c(F)c(F)c(F)c(F)c4F)c4ccc([nH]4)c(-c4ccccc4)c(-c4ccccc4)c4ccc([nH]4)c1-c1c(F)c(F)c(F)c(F)c1F)C=C3)C=C2.
What is the InChIKey of 25-methyl-2,13,24-tris(2,3,4,5,6-pentafluorophenyl)-7,8,18,19,28,29-hexakis-phenyl-26,33,34,35,36,37-hexazahexacyclo[28.2.1.13,6.19,12.114,17.120,23]heptatriaconta-1,3(37),4,6,8,10,12(36),13,15,17,19,21,23,25,27,29,31-heptadecaene?
The InChIKey is MUAGLUABSVCRDO-ZRIDBLQBSA-N. The full InChI is InChI=1S/C86H47F15N6/c1-43-61(69-72(87)78(93)84(99)79(94)73(69)88)51-32-34-53(103-51)63(46-24-12-4-13-25-46)64(47-26-14-5-15-27-47)54-36-40-59(106-54)68(71-76(91)82(97)86(101)83(98)77(71)92)60-41-37-56(107-60)66(49-30-18-7-19-31-49)65(48-28-16-6-17-29-48)55-35-39-58(105-55)67(70-74(89)80(95)85(100)81(96)75(70)90)57-38-33-52(104-57)62(45-22-10-3-11-23-45)50(42-102-43)44-20-8-2-9-21-44/h2-42,103-104,106H,1H3/b50-42-,61-43+,61-51-,62-50+,62-52+,63-53+,64-54-,64-63-,65-55-,66-56-,66-65-,67-57-,67-58+,68-59+,68-60+,102-42-,102-43-.
What are the key properties of 25-methyl-2,13,24-tris(2,3,4,5,6-pentafluorophenyl)-7,8,18,19,28,29-hexakis-phenyl-26,33,34,35,36,37-hexazahexacyclo[28.2.1.13,6.19,12.114,17.120,23]heptatriaconta-1,3(37),4,6,8,10,12(36),13,15,17,19,21,23,25,27,29,31-heptadecaene?
25-methyl-2,13,24-tris(2,3,4,5,6-pentafluorophenyl)-7,8,18,19,28,29-hexakis-phenyl-26,33,34,35,36,37-hexazahexacyclo[28.2.1.13,6.19,12.114,17.120,23]heptatriaconta-1,3(37),4,6,8,10,12(36),13,15,17,19,21,23,25,27,29,31-heptadecaene has a molecular weight of 1449.33 g/mol, XLogP of 24.74, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 25-methyl-2,13,24-tris(2,3,4,5,6-pentafluorophenyl)-7,8,18,19,28,29-hexakis-phenyl-26,33,34,35,36,37-hexazahexacyclo[28.2.1.13,6.19,12.114,17.120,23]heptatriaconta-1,3(37),4,6,8,10,12(36),13,15,17,19,21,23,25,27,29,31-heptadecaene is sourced from PubChem (CID 162415867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).