2,12,22-tris(4-methylphenyl)-7,17,27-tris(2,3,4,5,6-pentafluorophenyl)-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(31),2,4,6,8,10,12,14,16(34),17,19,21,23,25,27,29-hexadecaene

C69H37F15N6 — CID 132503776

About 2,12,22-tris(4-methylphenyl)-7,17,27-tris(2,3,4,5,6-pentafluorophenyl)-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(31),2,4,6,8,10,12,14,16(34),17,19,21,23,25,27,29-hexadecaene

2,12,22-tris(4-methylphenyl)-7,17,27-tris(2,3,4,5,6-pentafluorophenyl)-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(31),2,4,6,8,10,12,14,16(34),17,19,21,23,25,27,29-hexadecaene (PubChem CID 132503776) has the molecular formula C69H37F15N6 and a molecular weight of 1235.07 g/mol. Its IUPAC name is 2,12,22-tris(4-methylphenyl)-7,17,27-tris(2,3,4,5,6-pentafluorophenyl)-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(31),2,4,6,8,10,12,14,16(34),17,19,21,23,25,27,29-hexadecaene.

Molecular Properties

• Compound Name: 2,12,22-tris(4-methylphenyl)-7,17,27-tris(2,3,4,5,6-pentafluorophenyl)-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(31),2,4,6,8,10,12,14,16(34),17,19,21,23,25,27,29-hexadecaene
• PubChem CID: 132503776
• Molecular Formula: C69H37F15N6
• Molecular Weight: 1235.07 g/mol
• Exact Mass: 1234.28
• IUPAC Name: 2,12,22-tris(4-methylphenyl)-7,17,27-tris(2,3,4,5,6-pentafluorophenyl)-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(31),2,4,6,8,10,12,14,16(34),17,19,21,23,25,27,29-hexadecaene
• SMILES: Cc1ccc(/C2=C3\C=CC(=N3)/C(c3c(F)c(F)c(F)c(F)c3F)=c3/cc/c([nH]3)=C(/c3ccc(C)cc3)c3ccc([nH]3)/C(c3c(F)c(F)c(F)c(F)c3F)=C3/C=CC(=N3)/C(c3ccc(C)cc3)=c3\cc/c([nH]3)=C(/c3c(F)c(F)c(F)c(F)c3F)c3ccc2[nH]3)cc1
• InChI: InChI=1S/C69H37F15N6/c1-28-4-10-31(11-5-28)46-34-16-22-40(85-34)49(52-55(70)61(76)67(82)62(77)56(52)71)42-24-18-36(87-42)47(32-12-6-29(2)7-13-32)38-20-26-44(89-38)51(54-59(74)65(80)69(84)66(81)60(54)75)45-27-21-39(90-45)48(33-14-8-30(3)9-15-33)37-19-25-43(88-37)50(41-23-17-35(46)86-41)53-57(72)63(78)68(83)64(79)58(53)73/h4-27,85-86,89-90H,1-3H3/b46-34-,46-35+,47-36-,47-38+,48-37-,48-39-,49-40-,49-42+,50-41+,50-43+,51-44-,51-45+
• InChIKey: RNAKJZUBFPAVRJ-GTFVPTALSA-N
• XLogP: 14.16
• TPSA: 87.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1235.07
LogP ≤ 5	14.16
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'}

Frequently Asked Questions

What is the IUPAC name of 2,12,22-tris(4-methylphenyl)-7,17,27-tris(2,3,4,5,6-pentafluorophenyl)-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(31),2,4,6,8,10,12,14,16(34),17,19,21,23,25,27,29-hexadecaene?

The IUPAC name of 2,12,22-tris(4-methylphenyl)-7,17,27-tris(2,3,4,5,6-pentafluorophenyl)-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(31),2,4,6,8,10,12,14,16(34),17,19,21,23,25,27,29-hexadecaene (CID 132503776) is 2,12,22-tris(4-methylphenyl)-7,17,27-tris(2,3,4,5,6-pentafluorophenyl)-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(31),2,4,6,8,10,12,14,16(34),17,19,21,23,25,27,29-hexadecaene.

What is the SMILES notation for 2,12,22-tris(4-methylphenyl)-7,17,27-tris(2,3,4,5,6-pentafluorophenyl)-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(31),2,4,6,8,10,12,14,16(34),17,19,21,23,25,27,29-hexadecaene?

The canonical SMILES for 2,12,22-tris(4-methylphenyl)-7,17,27-tris(2,3,4,5,6-pentafluorophenyl)-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(31),2,4,6,8,10,12,14,16(34),17,19,21,23,25,27,29-hexadecaene is Cc1ccc(/C2=C3\C=CC(=N3)/C(c3c(F)c(F)c(F)c(F)c3F)=c3/cc/c([nH]3)=C(/c3ccc(C)cc3)c3ccc([nH]3)/C(c3c(F)c(F)c(F)c(F)c3F)=C3/C=CC(=N3)/C(c3ccc(C)cc3)=c3\cc/c([nH]3)=C(/c3c(F)c(F)c(F)c(F)c3F)c3ccc2[nH]3)cc1.

What is the InChIKey of 2,12,22-tris(4-methylphenyl)-7,17,27-tris(2,3,4,5,6-pentafluorophenyl)-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(31),2,4,6,8,10,12,14,16(34),17,19,21,23,25,27,29-hexadecaene?

The InChIKey is RNAKJZUBFPAVRJ-GTFVPTALSA-N. The full InChI is InChI=1S/C69H37F15N6/c1-28-4-10-31(11-5-28)46-34-16-22-40(85-34)49(52-55(70)61(76)67(82)62(77)56(52)71)42-24-18-36(87-42)47(32-12-6-29(2)7-13-32)38-20-26-44(89-38)51(54-59(74)65(80)69(84)66(81)60(54)75)45-27-21-39(90-45)48(33-14-8-30(3)9-15-33)37-19-25-43(88-37)50(41-23-17-35(46)86-41)53-57(72)63(78)68(83)64(79)58(53)73/h4-27,85-86,89-90H,1-3H3/b46-34-,46-35+,47-36-,47-38+,48-37-,48-39-,49-40-,49-42+,50-41+,50-43+,51-44-,51-45+.

What are the key properties of 2,12,22-tris(4-methylphenyl)-7,17,27-tris(2,3,4,5,6-pentafluorophenyl)-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(31),2,4,6,8,10,12,14,16(34),17,19,21,23,25,27,29-hexadecaene?

2,12,22-tris(4-methylphenyl)-7,17,27-tris(2,3,4,5,6-pentafluorophenyl)-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(31),2,4,6,8,10,12,14,16(34),17,19,21,23,25,27,29-hexadecaene has a molecular weight of 1235.07 g/mol, XLogP of 14.16, 6 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2,12,22-tris(4-methylphenyl)-7,17,27-tris(2,3,4,5,6-pentafluorophenyl)-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(31),2,4,6,8,10,12,14,16(34),17,19,21,23,25,27,29-hexadecaene is sourced from PubChem (CID 132503776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).