2,7,12,17,22,27-hexakis(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),2,4,6,8,10,12,14,16,18(33),19,21,23,25,27,29-hexadecaene

C66H16F30N6 — CID 46853856

About 2,7,12,17,22,27-hexakis(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),2,4,6,8,10,12,14,16,18(33),19,21,23,25,27,29-hexadecaene

2,7,12,17,22,27-hexakis(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),2,4,6,8,10,12,14,16,18(33),19,21,23,25,27,29-hexadecaene (PubChem CID 46853856) has the molecular formula C66H16F30N6 and a molecular weight of 1462.84 g/mol. Its IUPAC name is 2,7,12,17,22,27-hexakis(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),2,4,6,8,10,12,14,16,18(33),19,21,23,25,27,29-hexadecaene.

Molecular Properties

• Compound Name: 2,7,12,17,22,27-hexakis(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),2,4,6,8,10,12,14,16,18(33),19,21,23,25,27,29-hexadecaene
• PubChem CID: 46853856
• Molecular Formula: C66H16F30N6
• Molecular Weight: 1462.84 g/mol
• Exact Mass: 1462.10
• IUPAC Name: 2,7,12,17,22,27-hexakis(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),2,4,6,8,10,12,14,16,18(33),19,21,23,25,27,29-hexadecaene
• SMILES: Fc1c(F)c(F)c(/C2=C3\C=CC(=N3)/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)c3ccc([nH]3)/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=N/C(=C(\c4c(F)c(F)c(F)c(F)c4F)c4ccc2[nH]4)C=C3)c(F)c1F
• InChI: InChI=1S/C66H16F30N6/c67-37-31(38(68)50(80)61(91)49(37)79)25-13-1-2-14(97-13)26(32-39(69)51(81)62(92)52(82)40(32)70)16-5-6-18(99-16)28(34-43(73)55(85)64(94)56(86)44(34)74)20-9-10-22(101-20)30(36-47(77)59(89)66(96)60(90)48(36)78)24-12-11-23(102-24)29(35-45(75)57(87)65(95)58(88)46(35)76)21-8-7-19(100-21)27(17-4-3-15(25)98-17)33-41(71)53(83)63(93)54(84)42(33)72/h1-12,97-99,102H/b25-13-,25-15-,26-14+,26-16+,27-17+,27-19+,28-18+,28-20+,29-21+,29-23+,30-22+,30-24+
• InChIKey: YOLHTULHNROGLH-SCHPDPBYSA-N
• XLogP: 15.32
• TPSA: 87.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1462.84
LogP ≤ 5	15.32
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 2,7,12,17,22,27-hexakis(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),2,4,6,8,10,12,14,16,18(33),19,21,23,25,27,29-hexadecaene?

The IUPAC name of 2,7,12,17,22,27-hexakis(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),2,4,6,8,10,12,14,16,18(33),19,21,23,25,27,29-hexadecaene (CID 46853856) is 2,7,12,17,22,27-hexakis(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),2,4,6,8,10,12,14,16,18(33),19,21,23,25,27,29-hexadecaene.

What is the SMILES notation for 2,7,12,17,22,27-hexakis(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),2,4,6,8,10,12,14,16,18(33),19,21,23,25,27,29-hexadecaene?

The canonical SMILES for 2,7,12,17,22,27-hexakis(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),2,4,6,8,10,12,14,16,18(33),19,21,23,25,27,29-hexadecaene is Fc1c(F)c(F)c(/C2=C3\C=CC(=N3)/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)c3ccc([nH]3)/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=N/C(=C(\c4c(F)c(F)c(F)c(F)c4F)c4ccc2[nH]4)C=C3)c(F)c1F.

What is the InChIKey of 2,7,12,17,22,27-hexakis(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),2,4,6,8,10,12,14,16,18(33),19,21,23,25,27,29-hexadecaene?

The InChIKey is YOLHTULHNROGLH-SCHPDPBYSA-N. The full InChI is InChI=1S/C66H16F30N6/c67-37-31(38(68)50(80)61(91)49(37)79)25-13-1-2-14(97-13)26(32-39(69)51(81)62(92)52(82)40(32)70)16-5-6-18(99-16)28(34-43(73)55(85)64(94)56(86)44(34)74)20-9-10-22(101-20)30(36-47(77)59(89)66(96)60(90)48(36)78)24-12-11-23(102-24)29(35-45(75)57(87)65(95)58(88)46(35)76)21-8-7-19(100-21)27(17-4-3-15(25)98-17)33-41(71)53(83)63(93)54(84)42(33)72/h1-12,97-99,102H/b25-13-,25-15-,26-14+,26-16+,27-17+,27-19+,28-18+,28-20+,29-21+,29-23+,30-22+,30-24+.

What are the key properties of 2,7,12,17,22,27-hexakis(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),2,4,6,8,10,12,14,16,18(33),19,21,23,25,27,29-hexadecaene?

2,7,12,17,22,27-hexakis(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),2,4,6,8,10,12,14,16,18(33),19,21,23,25,27,29-hexadecaene has a molecular weight of 1462.84 g/mol, XLogP of 15.32, 6 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)-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(31),2,4,6,8,10,12,14,16,18(33),19,21,23,25,27,29-hexadecaene is sourced from PubChem (CID 46853856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).