2,13,24-tris(2,3,4,5,6-pentafluorophenyl)-7,8,18,19,29,30-hexakis-phenyl-34,35,36,37,38,39-hexazaheptacyclo[29.2.1.13,6.19,12.114,17.120,23.125,28]nonatriaconta-1(34),2,4,6,8,10,12(38),13,15,17,19,21,23(36),24,26,28,30,32-octadecaene

C87H45F15N6 — CID 177390418

IUPAC2,13,24-tris(2,3,4,5,6-pentafluorophenyl)-7,8,18,19,29,30-hexakis-phenyl-34,35,36,37,38,39-hexazaheptacyclo[29.2.1.13,6.19,12.114,17.120,23.125,28]nonatriaconta-1(34),2,4,6,8,10,12(38),13,15,17,19,21,23(36),24,26,28,30,32-octadecaene
SMILESFc1c(F)c(F)c(-c2c3nc(c(-c4ccccc4)c(-c4ccccc4)c4ccc([nH]4)c(-c4c(F)c(F)c(F)c(F)c4F)c4nc(c(-c5ccccc5)c(-c5ccccc5)c5ccc([nH]5)c(-c5c(F)c(F)c(F)c(F)c5F)c5nc(c(-c6ccccc6)c(-c6ccccc6)c6ccc2[nH]6)C=C5)C=C4)C=C3)c(F)c1F
InChIInChI=1S/C87H45F15N6/c88-73-70(74(89)80(95)85(100)79(73)94)67-55-37-31-49(103-55)61(43-19-7-1-8-20-43)62(44-21-9-2-10-22-44)50-32-38-56(104-50)68(71-75(90)81(96)86(101)82(97)76(71)91)58-40-34-52(106-58)64(46-25-13-4-14-26-46)66(48-29-17-6-18-30-48)54-36-42-60(108-54)69(72-77(92)83(98)87(102)84(99)78(72)93)59-41-35-53(107-59)65(47-27-15-5-16-28-47)63(45-23-11-3-12-24-45)51-33-39-57(67)105-51/h1-42,103,106-107H/b61-49-,62-50-,62-61-,63-51-,64-52-,65-53+,65-63-,66-54-,66-64-,67-55+,67-57+,68-56+,68-58+,69-59-,69-60+
InChIKeyMBKFJALJRZJRHK-HODCLDSWSA-N
MW1459.33 g/mol
LogP24.92
Rot. Bonds9

About 2,13,24-tris(2,3,4,5,6-pentafluorophenyl)-7,8,18,19,29,30-hexakis-phenyl-34,35,36,37,38,39-hexazaheptacyclo[29.2.1.13,6.19,12.114,17.120,23.125,28]nonatriaconta-1(34),2,4,6,8,10,12(38),13,15,17,19,21,23(36),24,26,28,30,32-octadecaene

2,13,24-tris(2,3,4,5,6-pentafluorophenyl)-7,8,18,19,29,30-hexakis-phenyl-34,35,36,37,38,39-hexazaheptacyclo[29.2.1.13,6.19,12.114,17.120,23.125,28]nonatriaconta-1(34),2,4,6,8,10,12(38),13,15,17,19,21,23(36),24,26,28,30,32-octadecaene (PubChem CID 177390418) has the molecular formula C87H45F15N6 and a molecular weight of 1459.33 g/mol. Its IUPAC name is 2,13,24-tris(2,3,4,5,6-pentafluorophenyl)-7,8,18,19,29,30-hexakis-phenyl-34,35,36,37,38,39-hexazaheptacyclo[29.2.1.13,6.19,12.114,17.120,23.125,28]nonatriaconta-1(34),2,4,6,8,10,12(38),13,15,17,19,21,23(36),24,26,28,30,32-octadecaene.

Molecular Properties

Compound Name2,13,24-tris(2,3,4,5,6-pentafluorophenyl)-7,8,18,19,29,30-hexakis-phenyl-34,35,36,37,38,39-hexazaheptacyclo[29.2.1.13,6.19,12.114,17.120,23.125,28]nonatriaconta-1(34),2,4,6,8,10,12(38),13,15,17,19,21,23(36),24,26,28,30,32-octadecaene
PubChem CID177390418
Molecular FormulaC87H45F15N6
Molecular Weight1459.33 g/mol
Exact Mass1458.35
IUPAC Name2,13,24-tris(2,3,4,5,6-pentafluorophenyl)-7,8,18,19,29,30-hexakis-phenyl-34,35,36,37,38,39-hexazaheptacyclo[29.2.1.13,6.19,12.114,17.120,23.125,28]nonatriaconta-1(34),2,4,6,8,10,12(38),13,15,17,19,21,23(36),24,26,28,30,32-octadecaene
SMILESFc1c(F)c(F)c(-c2c3nc(c(-c4ccccc4)c(-c4ccccc4)c4ccc([nH]4)c(-c4c(F)c(F)c(F)c(F)c4F)c4nc(c(-c5ccccc5)c(-c5ccccc5)c5ccc([nH]5)c(-c5c(F)c(F)c(F)c(F)c5F)c5nc(c(-c6ccccc6)c(-c6ccccc6)c6ccc2[nH]6)C=C5)C=C4)C=C3)c(F)c1F
InChIInChI=1S/C87H45F15N6/c88-73-70(74(89)80(95)85(100)79(73)94)67-55-37-31-49(103-55)61(43-19-7-1-8-20-43)62(44-21-9-2-10-22-44)50-32-38-56(104-50)68(71-75(90)81(96)86(101)82(97)76(71)91)58-40-34-52(106-58)64(46-25-13-4-14-26-46)66(48-29-17-6-18-30-48)54-36-42-60(108-54)69(72-77(92)83(98)87(102)84(99)78(72)93)59-41-35-53(107-59)65(47-27-15-5-16-28-47)63(45-23-11-3-12-24-45)51-33-39-57(67)105-51/h1-42,103,106-107H/b61-49-,62-50-,62-61-,63-51-,64-52-,65-53+,65-63-,66-54-,66-64-,67-55+,67-57+,68-56+,68-58+,69-59-,69-60+
InChIKeyMBKFJALJRZJRHK-HODCLDSWSA-N
XLogP24.92
TPSA86.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms108
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001459.33
LogP ≤ 524.92
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 2,13,24-tris(2,3,4,5,6-pentafluorophenyl)-7,8,18,19,29,30-hexakis-phenyl-34,35,36,37,38,39-hexazaheptacyclo[29.2.1.13,6.19,12.114,17.120,23.125,28]nonatriaconta-1(34),2,4,6,8,10,12(38),13,15,17,19,21,23(36),24,26,28,30,32-octadecaene with MolForge

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Related Compounds

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20,21,22,23-tetrafluoro-2,7,12,17-tetraphenyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8(27),9,11,13,15,17,19(24),20,22-tridecaene
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5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-20-[4-[2-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]ethoxy]phenyl]-21,23-dihydroporphyrin
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zinc;bis(tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide);5,10,15,20-tetraphenyl-21,23-dihydroporphyrin
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Frequently Asked Questions

What is the IUPAC name of 2,13,24-tris(2,3,4,5,6-pentafluorophenyl)-7,8,18,19,29,30-hexakis-phenyl-34,35,36,37,38,39-hexazaheptacyclo[29.2.1.13,6.19,12.114,17.120,23.125,28]nonatriaconta-1(34),2,4,6,8,10,12(38),13,15,17,19,21,23(36),24,26,28,30,32-octadecaene?
The IUPAC name of 2,13,24-tris(2,3,4,5,6-pentafluorophenyl)-7,8,18,19,29,30-hexakis-phenyl-34,35,36,37,38,39-hexazaheptacyclo[29.2.1.13,6.19,12.114,17.120,23.125,28]nonatriaconta-1(34),2,4,6,8,10,12(38),13,15,17,19,21,23(36),24,26,28,30,32-octadecaene (CID 177390418) is 2,13,24-tris(2,3,4,5,6-pentafluorophenyl)-7,8,18,19,29,30-hexakis-phenyl-34,35,36,37,38,39-hexazaheptacyclo[29.2.1.13,6.19,12.114,17.120,23.125,28]nonatriaconta-1(34),2,4,6,8,10,12(38),13,15,17,19,21,23(36),24,26,28,30,32-octadecaene.
What is the SMILES notation for 2,13,24-tris(2,3,4,5,6-pentafluorophenyl)-7,8,18,19,29,30-hexakis-phenyl-34,35,36,37,38,39-hexazaheptacyclo[29.2.1.13,6.19,12.114,17.120,23.125,28]nonatriaconta-1(34),2,4,6,8,10,12(38),13,15,17,19,21,23(36),24,26,28,30,32-octadecaene?
The canonical SMILES for 2,13,24-tris(2,3,4,5,6-pentafluorophenyl)-7,8,18,19,29,30-hexakis-phenyl-34,35,36,37,38,39-hexazaheptacyclo[29.2.1.13,6.19,12.114,17.120,23.125,28]nonatriaconta-1(34),2,4,6,8,10,12(38),13,15,17,19,21,23(36),24,26,28,30,32-octadecaene is Fc1c(F)c(F)c(-c2c3nc(c(-c4ccccc4)c(-c4ccccc4)c4ccc([nH]4)c(-c4c(F)c(F)c(F)c(F)c4F)c4nc(c(-c5ccccc5)c(-c5ccccc5)c5ccc([nH]5)c(-c5c(F)c(F)c(F)c(F)c5F)c5nc(c(-c6ccccc6)c(-c6ccccc6)c6ccc2[nH]6)C=C5)C=C4)C=C3)c(F)c1F.
What is the InChIKey of 2,13,24-tris(2,3,4,5,6-pentafluorophenyl)-7,8,18,19,29,30-hexakis-phenyl-34,35,36,37,38,39-hexazaheptacyclo[29.2.1.13,6.19,12.114,17.120,23.125,28]nonatriaconta-1(34),2,4,6,8,10,12(38),13,15,17,19,21,23(36),24,26,28,30,32-octadecaene?
The InChIKey is MBKFJALJRZJRHK-HODCLDSWSA-N. The full InChI is InChI=1S/C87H45F15N6/c88-73-70(74(89)80(95)85(100)79(73)94)67-55-37-31-49(103-55)61(43-19-7-1-8-20-43)62(44-21-9-2-10-22-44)50-32-38-56(104-50)68(71-75(90)81(96)86(101)82(97)76(71)91)58-40-34-52(106-58)64(46-25-13-4-14-26-46)66(48-29-17-6-18-30-48)54-36-42-60(108-54)69(72-77(92)83(98)87(102)84(99)78(72)93)59-41-35-53(107-59)65(47-27-15-5-16-28-47)63(45-23-11-3-12-24-45)51-33-39-57(67)105-51/h1-42,103,106-107H/b61-49-,62-50-,62-61-,63-51-,64-52-,65-53+,65-63-,66-54-,66-64-,67-55+,67-57+,68-56+,68-58+,69-59-,69-60+.
What are the key properties of 2,13,24-tris(2,3,4,5,6-pentafluorophenyl)-7,8,18,19,29,30-hexakis-phenyl-34,35,36,37,38,39-hexazaheptacyclo[29.2.1.13,6.19,12.114,17.120,23.125,28]nonatriaconta-1(34),2,4,6,8,10,12(38),13,15,17,19,21,23(36),24,26,28,30,32-octadecaene?
2,13,24-tris(2,3,4,5,6-pentafluorophenyl)-7,8,18,19,29,30-hexakis-phenyl-34,35,36,37,38,39-hexazaheptacyclo[29.2.1.13,6.19,12.114,17.120,23.125,28]nonatriaconta-1(34),2,4,6,8,10,12(38),13,15,17,19,21,23(36),24,26,28,30,32-octadecaene has a molecular weight of 1459.33 g/mol, XLogP of 24.92, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,13,24-tris(2,3,4,5,6-pentafluorophenyl)-7,8,18,19,29,30-hexakis-phenyl-34,35,36,37,38,39-hexazaheptacyclo[29.2.1.13,6.19,12.114,17.120,23.125,28]nonatriaconta-1(34),2,4,6,8,10,12(38),13,15,17,19,21,23(36),24,26,28,30,32-octadecaene is sourced from PubChem (CID 177390418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).