2,12,17,27-tetrakis(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(35),9,11,13(34),14,16,18,20,22,24,26(32),27,29-heptadecaene

C54H16F20N6 — CID 137270207

About 2,12,17,27-tetrakis(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(35),9,11,13(34),14,16,18,20,22,24,26(32),27,29-heptadecaene

2,12,17,27-tetrakis(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(35),9,11,13(34),14,16,18,20,22,24,26(32),27,29-heptadecaene (PubChem CID 137270207) has the molecular formula C54H16F20N6 and a molecular weight of 1128.72 g/mol. Its IUPAC name is 2,12,17,27-tetrakis(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(35),9,11,13(34),14,16,18,20,22,24,26(32),27,29-heptadecaene.

Molecular Properties

• Compound Name: 2,12,17,27-tetrakis(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(35),9,11,13(34),14,16,18,20,22,24,26(32),27,29-heptadecaene
• PubChem CID: 137270207
• Molecular Formula: C54H16F20N6
• Molecular Weight: 1128.72 g/mol
• Exact Mass: 1128.11
• IUPAC Name: 2,12,17,27-tetrakis(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(35),9,11,13(34),14,16,18,20,22,24,26(32),27,29-heptadecaene
• SMILES: Fc1c(F)c(F)c(-c2c3nc(cc4ccc([nH]4)c(-c4c(F)c(F)c(F)c(F)c4F)c4nc(c(-c5c(F)c(F)c(F)c(F)c5F)c5nc(cc6ccc([nH]6)c(-c6c(F)c(F)c(F)c(F)c6F)c6nc2C=C6)C=C5)C=C4)C=C3)c(F)c1F
• InChI: InChI=1S/C54H16F20N6/c55-35-31(36(56)44(64)51(71)43(35)63)27-19-5-1-15(75-19)13-16-2-6-20(76-16)28(32-37(57)45(65)52(72)46(66)38(32)58)25-11-12-26(80-25)30(34-41(61)49(69)54(74)50(70)42(34)62)22-8-4-18(78-22)14-17-3-7-21(77-17)29(24-10-9-23(27)79-24)33-39(59)47(67)53(73)48(68)40(33)60/h1-14,75,78H/b15-13-,16-13-,17-14-,18-14+,27-19+,27-23+,28-20+,28-25+,29-21+,29-24+,30-22-,30-26+
• InChIKey: MTJJGVCCFASNTL-IQSUZYHDSA-N
• XLogP: 16.11
• TPSA: 83.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1128.72
LogP ≤ 5	16.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 2,12,17,27-tetrakis(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(35),9,11,13(34),14,16,18,20,22,24,26(32),27,29-heptadecaene?

The IUPAC name of 2,12,17,27-tetrakis(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(35),9,11,13(34),14,16,18,20,22,24,26(32),27,29-heptadecaene (CID 137270207) is 2,12,17,27-tetrakis(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(35),9,11,13(34),14,16,18,20,22,24,26(32),27,29-heptadecaene.

What is the SMILES notation for 2,12,17,27-tetrakis(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(35),9,11,13(34),14,16,18,20,22,24,26(32),27,29-heptadecaene?

The canonical SMILES for 2,12,17,27-tetrakis(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(35),9,11,13(34),14,16,18,20,22,24,26(32),27,29-heptadecaene is Fc1c(F)c(F)c(-c2c3nc(cc4ccc([nH]4)c(-c4c(F)c(F)c(F)c(F)c4F)c4nc(c(-c5c(F)c(F)c(F)c(F)c5F)c5nc(cc6ccc([nH]6)c(-c6c(F)c(F)c(F)c(F)c6F)c6nc2C=C6)C=C5)C=C4)C=C3)c(F)c1F.

What is the InChIKey of 2,12,17,27-tetrakis(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(35),9,11,13(34),14,16,18,20,22,24,26(32),27,29-heptadecaene?

The InChIKey is MTJJGVCCFASNTL-IQSUZYHDSA-N. The full InChI is InChI=1S/C54H16F20N6/c55-35-31(36(56)44(64)51(71)43(35)63)27-19-5-1-15(75-19)13-16-2-6-20(76-16)28(32-37(57)45(65)52(72)46(66)38(32)58)25-11-12-26(80-25)30(34-41(61)49(69)54(74)50(70)42(34)62)22-8-4-18(78-22)14-17-3-7-21(77-17)29(24-10-9-23(27)79-24)33-39(59)47(67)53(73)48(68)40(33)60/h1-14,75,78H/b15-13-,16-13-,17-14-,18-14+,27-19+,27-23+,28-20+,28-25+,29-21+,29-24+,30-22-,30-26+.

What are the key properties of 2,12,17,27-tetrakis(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(35),9,11,13(34),14,16,18,20,22,24,26(32),27,29-heptadecaene?

2,12,17,27-tetrakis(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(35),9,11,13(34),14,16,18,20,22,24,26(32),27,29-heptadecaene has a molecular weight of 1128.72 g/mol, XLogP of 16.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,12,17,27-tetrakis(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(35),9,11,13(34),14,16,18,20,22,24,26(32),27,29-heptadecaene is sourced from PubChem (CID 137270207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).