2,7,12,17,22,27-hexakis(2,3,4,5,6-pentafluorophenyl)-4,5,14,15,24,25-hexakis-phenyl-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1,3,5,7,9,11,13(34),14,16,18,20,22,24,26,28(31),29-hexadecaene

C102H40F30N6 — CID 102097318

About 2,7,12,17,22,27-hexakis(2,3,4,5,6-pentafluorophenyl)-4,5,14,15,24,25-hexakis-phenyl-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1,3,5,7,9,11,13(34),14,16,18,20,22,24,26,28(31),29-hexadecaene

2,7,12,17,22,27-hexakis(2,3,4,5,6-pentafluorophenyl)-4,5,14,15,24,25-hexakis-phenyl-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1,3,5,7,9,11,13(34),14,16,18,20,22,24,26,28(31),29-hexadecaene (PubChem CID 102097318) has the molecular formula C102H40F30N6 and a molecular weight of 1919.42 g/mol. Its IUPAC name is 2,7,12,17,22,27-hexakis(2,3,4,5,6-pentafluorophenyl)-4,5,14,15,24,25-hexakis-phenyl-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1,3,5,7,9,11,13(34),14,16,18,20,22,24,26,28(31),29-hexadecaene.

Molecular Properties

• Compound Name: 2,7,12,17,22,27-hexakis(2,3,4,5,6-pentafluorophenyl)-4,5,14,15,24,25-hexakis-phenyl-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1,3,5,7,9,11,13(34),14,16,18,20,22,24,26,28(31),29-hexadecaene
• PubChem CID: 102097318
• Molecular Formula: C102H40F30N6
• Molecular Weight: 1919.42 g/mol
• Exact Mass: 1918.28
• IUPAC Name: 2,7,12,17,22,27-hexakis(2,3,4,5,6-pentafluorophenyl)-4,5,14,15,24,25-hexakis-phenyl-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1,3,5,7,9,11,13(34),14,16,18,20,22,24,26,28(31),29-hexadecaene
• SMILES: Fc1c(F)c(F)c(/C2=C3/N=C(C(c4ccccc4)=C3c3ccccc3)/C(c3c(F)c(F)c(F)c(F)c3F)=c3/cc/c([nH]3)=C(\c3c(F)c(F)c(F)c(F)c3F)c3[nH]c(c(-c4ccccc4)c3-c3ccccc3)/C(c3c(F)c(F)c(F)c(F)c3F)=C3/C=CC(=N3)/C(c3c(F)c(F)c(F)c(F)c3F)=c3\[nH]/c(c(-c4ccccc4)c3-c3ccccc3)=C(/c3c(F)c(F)c(F)c(F)c3F)c3ccc2[nH]3)c(F)c1F
• InChI: InChI=1S/C102H40F30N6/c103-67-61(68(104)80(116)91(127)79(67)115)55-43-31-32-45(133-43)57(63-71(107)83(119)93(129)84(120)72(63)108)99-51(39-23-11-3-12-24-39)52(40-25-13-4-14-26-40)101(137-99)59(65-75(111)87(123)95(131)88(124)76(65)112)47-35-36-48(135-47)60(66-77(113)89(125)96(132)90(126)78(66)114)102-54(42-29-17-6-18-30-42)53(41-27-15-5-16-28-41)100(138-102)58(64-73(109)85(121)94(130)86(122)74(64)110)46-34-33-44(134-46)56(62-69(105)81(117)92(128)82(118)70(62)106)98-50(38-21-9-2-10-22-38)49(97(55)136-98)37-19-7-1-8-20-37/h1-36,133-134,137-138H/b55-43-,56-44+,57-45-,58-46+,59-47-,60-48-,97-55+,98-56+,99-57-,100-58+,101-59-,102-60+
• InChIKey: ZZEZUXAWQCGMGT-PNTHSOPFSA-N
• XLogP: 25.04
• TPSA: 87.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1919.42
LogP ≤ 5	25.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,7,12,17,22,27-hexakis(2,3,4,5,6-pentafluorophenyl)-4,5,14,15,24,25-hexakis-phenyl-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1,3,5,7,9,11,13(34),14,16,18,20,22,24,26,28(31),29-hexadecaene?

The IUPAC name of 2,7,12,17,22,27-hexakis(2,3,4,5,6-pentafluorophenyl)-4,5,14,15,24,25-hexakis-phenyl-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1,3,5,7,9,11,13(34),14,16,18,20,22,24,26,28(31),29-hexadecaene (CID 102097318) is 2,7,12,17,22,27-hexakis(2,3,4,5,6-pentafluorophenyl)-4,5,14,15,24,25-hexakis-phenyl-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1,3,5,7,9,11,13(34),14,16,18,20,22,24,26,28(31),29-hexadecaene.

What is the SMILES notation for 2,7,12,17,22,27-hexakis(2,3,4,5,6-pentafluorophenyl)-4,5,14,15,24,25-hexakis-phenyl-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1,3,5,7,9,11,13(34),14,16,18,20,22,24,26,28(31),29-hexadecaene?

The canonical SMILES for 2,7,12,17,22,27-hexakis(2,3,4,5,6-pentafluorophenyl)-4,5,14,15,24,25-hexakis-phenyl-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1,3,5,7,9,11,13(34),14,16,18,20,22,24,26,28(31),29-hexadecaene is Fc1c(F)c(F)c(/C2=C3/N=C(C(c4ccccc4)=C3c3ccccc3)/C(c3c(F)c(F)c(F)c(F)c3F)=c3/cc/c([nH]3)=C(\c3c(F)c(F)c(F)c(F)c3F)c3[nH]c(c(-c4ccccc4)c3-c3ccccc3)/C(c3c(F)c(F)c(F)c(F)c3F)=C3/C=CC(=N3)/C(c3c(F)c(F)c(F)c(F)c3F)=c3\[nH]/c(c(-c4ccccc4)c3-c3ccccc3)=C(/c3c(F)c(F)c(F)c(F)c3F)c3ccc2[nH]3)c(F)c1F.

What is the InChIKey of 2,7,12,17,22,27-hexakis(2,3,4,5,6-pentafluorophenyl)-4,5,14,15,24,25-hexakis-phenyl-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1,3,5,7,9,11,13(34),14,16,18,20,22,24,26,28(31),29-hexadecaene?

The InChIKey is ZZEZUXAWQCGMGT-PNTHSOPFSA-N. The full InChI is InChI=1S/C102H40F30N6/c103-67-61(68(104)80(116)91(127)79(67)115)55-43-31-32-45(133-43)57(63-71(107)83(119)93(129)84(120)72(63)108)99-51(39-23-11-3-12-24-39)52(40-25-13-4-14-26-40)101(137-99)59(65-75(111)87(123)95(131)88(124)76(65)112)47-35-36-48(135-47)60(66-77(113)89(125)96(132)90(126)78(66)114)102-54(42-29-17-6-18-30-42)53(41-27-15-5-16-28-41)100(138-102)58(64-73(109)85(121)94(130)86(122)74(64)110)46-34-33-44(134-46)56(62-69(105)81(117)92(128)82(118)70(62)106)98-50(38-21-9-2-10-22-38)49(97(55)136-98)37-19-7-1-8-20-37/h1-36,133-134,137-138H/b55-43-,56-44+,57-45-,58-46+,59-47-,60-48-,97-55+,98-56+,99-57-,100-58+,101-59-,102-60+.

What are the key properties of 2,7,12,17,22,27-hexakis(2,3,4,5,6-pentafluorophenyl)-4,5,14,15,24,25-hexakis-phenyl-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1,3,5,7,9,11,13(34),14,16,18,20,22,24,26,28(31),29-hexadecaene?

2,7,12,17,22,27-hexakis(2,3,4,5,6-pentafluorophenyl)-4,5,14,15,24,25-hexakis-phenyl-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1,3,5,7,9,11,13(34),14,16,18,20,22,24,26,28(31),29-hexadecaene has a molecular weight of 1919.42 g/mol, XLogP of 25.04, 12 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2,7,12,17,22,27-hexakis(2,3,4,5,6-pentafluorophenyl)-4,5,14,15,24,25-hexakis-phenyl-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1,3,5,7,9,11,13(34),14,16,18,20,22,24,26,28(31),29-hexadecaene is sourced from PubChem (CID 102097318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).