6,11,16,21,26-pentakis(2,3,4,5,6-pentafluorophenyl)-8,23,30,32,33,35-hexazaheptacyclo[25.2.1.12,5.17,10.112,15.117,20.122,25]pentatriaconta-1,3,5,7(34),8,10,12(33),13,15,17(32),18,20,22(31),23,25,27(30),28-heptadecaene

C59H13F25N6 — CID 136703583

About 6,11,16,21,26-pentakis(2,3,4,5,6-pentafluorophenyl)-8,23,30,32,33,35-hexazaheptacyclo[25.2.1.12,5.17,10.112,15.117,20.122,25]pentatriaconta-1,3,5,7(34),8,10,12(33),13,15,17(32),18,20,22(31),23,25,27(30),28-heptadecaene

6,11,16,21,26-pentakis(2,3,4,5,6-pentafluorophenyl)-8,23,30,32,33,35-hexazaheptacyclo[25.2.1.12,5.17,10.112,15.117,20.122,25]pentatriaconta-1,3,5,7(34),8,10,12(33),13,15,17(32),18,20,22(31),23,25,27(30),28-heptadecaene (PubChem CID 136703583) has the molecular formula C59H13F25N6 and a molecular weight of 1280.74 g/mol. Its IUPAC name is 6,11,16,21,26-pentakis(2,3,4,5,6-pentafluorophenyl)-8,23,30,32,33,35-hexazaheptacyclo[25.2.1.12,5.17,10.112,15.117,20.122,25]pentatriaconta-1,3,5,7(34),8,10,12(33),13,15,17(32),18,20,22(31),23,25,27(30),28-heptadecaene.

Molecular Properties

• Compound Name: 6,11,16,21,26-pentakis(2,3,4,5,6-pentafluorophenyl)-8,23,30,32,33,35-hexazaheptacyclo[25.2.1.12,5.17,10.112,15.117,20.122,25]pentatriaconta-1,3,5,7(34),8,10,12(33),13,15,17(32),18,20,22(31),23,25,27(30),28-heptadecaene
• PubChem CID: 136703583
• Molecular Formula: C59H13F25N6
• Molecular Weight: 1280.74 g/mol
• Exact Mass: 1280.08
• IUPAC Name: 6,11,16,21,26-pentakis(2,3,4,5,6-pentafluorophenyl)-8,23,30,32,33,35-hexazaheptacyclo[25.2.1.12,5.17,10.112,15.117,20.122,25]pentatriaconta-1,3,5,7(34),8,10,12(33),13,15,17(32),18,20,22(31),23,25,27(30),28-heptadecaene
• SMILES: Fc1c(F)c(F)c(/C2=C3\C=CC(=N3)/C(c3c(F)c(F)c(F)c(F)c3F)=C3/C=NC(=C3)/C(c3c(F)c(F)c(F)c(F)c3F)=c3/cc/c([nH]3)=C3/C=CC(=N3)/C(c3c(F)c(F)c(F)c(F)c3F)=C3/C=NC(=C3)/C(c3c(F)c(F)c(F)c(F)c3F)=C3\C=CC2=N3)c(F)c1F
• InChI: InChI=1S/C59H13F25N6/c60-35-30(36(61)46(71)55(80)45(35)70)25-13-9-24(86-11-13)29(34-43(68)53(78)59(84)54(79)44(34)69)22-8-7-20(90-22)27(32-39(64)49(74)57(82)50(75)40(32)65)19-6-5-18(89-19)26(31-37(62)47(72)56(81)48(73)38(31)63)14-10-23(85-12-14)28(33-41(66)51(76)58(83)52(77)42(33)67)21-4-2-16(88-21)15-1-3-17(25)87-15/h1-12,88H/b16-15+,25-13-,25-17-,26-14-,26-18+,27-19+,27-20+,28-21+,28-23-,29-22-,29-24+
• InChIKey: GEGFFXZYQBCWGU-QVKQXNRVSA-N
• XLogP: 14.51
• TPSA: 77.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1280.74
LogP ≤ 5	14.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6,11,16,21,26-pentakis(2,3,4,5,6-pentafluorophenyl)-8,23,30,32,33,35-hexazaheptacyclo[25.2.1.12,5.17,10.112,15.117,20.122,25]pentatriaconta-1,3,5,7(34),8,10,12(33),13,15,17(32),18,20,22(31),23,25,27(30),28-heptadecaene?

The IUPAC name of 6,11,16,21,26-pentakis(2,3,4,5,6-pentafluorophenyl)-8,23,30,32,33,35-hexazaheptacyclo[25.2.1.12,5.17,10.112,15.117,20.122,25]pentatriaconta-1,3,5,7(34),8,10,12(33),13,15,17(32),18,20,22(31),23,25,27(30),28-heptadecaene (CID 136703583) is 6,11,16,21,26-pentakis(2,3,4,5,6-pentafluorophenyl)-8,23,30,32,33,35-hexazaheptacyclo[25.2.1.12,5.17,10.112,15.117,20.122,25]pentatriaconta-1,3,5,7(34),8,10,12(33),13,15,17(32),18,20,22(31),23,25,27(30),28-heptadecaene.

What is the SMILES notation for 6,11,16,21,26-pentakis(2,3,4,5,6-pentafluorophenyl)-8,23,30,32,33,35-hexazaheptacyclo[25.2.1.12,5.17,10.112,15.117,20.122,25]pentatriaconta-1,3,5,7(34),8,10,12(33),13,15,17(32),18,20,22(31),23,25,27(30),28-heptadecaene?

The canonical SMILES for 6,11,16,21,26-pentakis(2,3,4,5,6-pentafluorophenyl)-8,23,30,32,33,35-hexazaheptacyclo[25.2.1.12,5.17,10.112,15.117,20.122,25]pentatriaconta-1,3,5,7(34),8,10,12(33),13,15,17(32),18,20,22(31),23,25,27(30),28-heptadecaene is Fc1c(F)c(F)c(/C2=C3\C=CC(=N3)/C(c3c(F)c(F)c(F)c(F)c3F)=C3/C=NC(=C3)/C(c3c(F)c(F)c(F)c(F)c3F)=c3/cc/c([nH]3)=C3/C=CC(=N3)/C(c3c(F)c(F)c(F)c(F)c3F)=C3/C=NC(=C3)/C(c3c(F)c(F)c(F)c(F)c3F)=C3\C=CC2=N3)c(F)c1F.

What is the InChIKey of 6,11,16,21,26-pentakis(2,3,4,5,6-pentafluorophenyl)-8,23,30,32,33,35-hexazaheptacyclo[25.2.1.12,5.17,10.112,15.117,20.122,25]pentatriaconta-1,3,5,7(34),8,10,12(33),13,15,17(32),18,20,22(31),23,25,27(30),28-heptadecaene?

The InChIKey is GEGFFXZYQBCWGU-QVKQXNRVSA-N. The full InChI is InChI=1S/C59H13F25N6/c60-35-30(36(61)46(71)55(80)45(35)70)25-13-9-24(86-11-13)29(34-43(68)53(78)59(84)54(79)44(34)69)22-8-7-20(90-22)27(32-39(64)49(74)57(82)50(75)40(32)65)19-6-5-18(89-19)26(31-37(62)47(72)56(81)48(73)38(31)63)14-10-23(85-12-14)28(33-41(66)51(76)58(83)52(77)42(33)67)21-4-2-16(88-21)15-1-3-17(25)87-15/h1-12,88H/b16-15+,25-13-,25-17-,26-14-,26-18+,27-19+,27-20+,28-21+,28-23-,29-22-,29-24+.

What are the key properties of 6,11,16,21,26-pentakis(2,3,4,5,6-pentafluorophenyl)-8,23,30,32,33,35-hexazaheptacyclo[25.2.1.12,5.17,10.112,15.117,20.122,25]pentatriaconta-1,3,5,7(34),8,10,12(33),13,15,17(32),18,20,22(31),23,25,27(30),28-heptadecaene?

6,11,16,21,26-pentakis(2,3,4,5,6-pentafluorophenyl)-8,23,30,32,33,35-hexazaheptacyclo[25.2.1.12,5.17,10.112,15.117,20.122,25]pentatriaconta-1,3,5,7(34),8,10,12(33),13,15,17(32),18,20,22(31),23,25,27(30),28-heptadecaene has a molecular weight of 1280.74 g/mol, XLogP of 14.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6,11,16,21,26-pentakis(2,3,4,5,6-pentafluorophenyl)-8,23,30,32,33,35-hexazaheptacyclo[25.2.1.12,5.17,10.112,15.117,20.122,25]pentatriaconta-1,3,5,7(34),8,10,12(33),13,15,17(32),18,20,22(31),23,25,27(30),28-heptadecaene is sourced from PubChem (CID 136703583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).