dimethyl 2,7,12,17-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,22,28,29,30,31-hexazaheptacyclo[16.9.1.13,6.18,11.113,16.019,27.021,25]hentriaconta-1(28),2,4,6,8(30),9,11,13,15,17,22,24-dodecaene-23,24-dicarboxylate

C53H20F20N6O4 — CID 162648582

About dimethyl 2,7,12,17-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,22,28,29,30,31-hexazaheptacyclo[16.9.1.13,6.18,11.113,16.019,27.021,25]hentriaconta-1(28),2,4,6,8(30),9,11,13,15,17,22,24-dodecaene-23,24-dicarboxylate

dimethyl 2,7,12,17-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,22,28,29,30,31-hexazaheptacyclo[16.9.1.13,6.18,11.113,16.019,27.021,25]hentriaconta-1(28),2,4,6,8(30),9,11,13,15,17,22,24-dodecaene-23,24-dicarboxylate (PubChem CID 162648582) has the molecular formula C53H20F20N6O4 and a molecular weight of 1184.74 g/mol. Its IUPAC name is dimethyl 2,7,12,17-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,22,28,29,30,31-hexazaheptacyclo[16.9.1.13,6.18,11.113,16.019,27.021,25]hentriaconta-1(28),2,4,6,8(30),9,11,13,15,17,22,24-dodecaene-23,24-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 2,7,12,17-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,22,28,29,30,31-hexazaheptacyclo[16.9.1.13,6.18,11.113,16.019,27.021,25]hentriaconta-1(28),2,4,6,8(30),9,11,13,15,17,22,24-dodecaene-23,24-dicarboxylate
• PubChem CID: 162648582
• Molecular Formula: C53H20F20N6O4
• Molecular Weight: 1184.74 g/mol
• Exact Mass: 1184.12
• IUPAC Name: dimethyl 2,7,12,17-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,22,28,29,30,31-hexazaheptacyclo[16.9.1.13,6.18,11.113,16.019,27.021,25]hentriaconta-1(28),2,4,6,8(30),9,11,13,15,17,22,24-dodecaene-23,24-dicarboxylate
• SMILES: COC(=O)c1nn2c(c1C(=O)OC)CC1c3nc(c(-c4c(F)c(F)c(F)c(F)c4F)c4ccc([nH]4)c(-c4c(F)c(F)c(F)c(F)c4F)c4nc(c(-c5c(F)c(F)c(F)c(F)c5F)c5ccc([nH]5)c3-c3c(F)c(F)c(F)c(F)c3F)C=C4)C1C2
• InChI: InChI=1S/C53H20F20N6O4/c1-82-52(80)24-19-9-11-12(10-79(19)78-51(24)53(81)83-2)50-23(28-35(60)43(68)48(73)44(69)36(28)61)18-8-6-16(76-18)21(26-31(56)39(64)46(71)40(65)32(26)57)14-4-3-13(74-14)20(25-29(54)37(62)45(70)38(63)30(25)55)15-5-7-17(75-15)22(49(11)77-50)27-33(58)41(66)47(72)42(67)34(27)59/h3-8,11-12,75-76H,9-10H2,1-2H3/b20-13+,20-15-,21-14+,21-16+,22-17-,23-18-,49-22+,50-23-
• InChIKey: LFGDXQFICKCSAI-KUOYEELKSA-N
• XLogP: 13.83
• TPSA: 127.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1184.74
LogP ≤ 5	13.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 dimethyl 2,7,12,17-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,22,28,29,30,31-hexazaheptacyclo[16.9.1.13,6.18,11.113,16.019,27.021,25]hentriaconta-1(28),2,4,6,8(30),9,11,13,15,17,22,24-dodecaene-23,24-dicarboxylate?

The IUPAC name of dimethyl 2,7,12,17-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,22,28,29,30,31-hexazaheptacyclo[16.9.1.13,6.18,11.113,16.019,27.021,25]hentriaconta-1(28),2,4,6,8(30),9,11,13,15,17,22,24-dodecaene-23,24-dicarboxylate (CID 162648582) is dimethyl 2,7,12,17-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,22,28,29,30,31-hexazaheptacyclo[16.9.1.13,6.18,11.113,16.019,27.021,25]hentriaconta-1(28),2,4,6,8(30),9,11,13,15,17,22,24-dodecaene-23,24-dicarboxylate.

What is the SMILES notation for dimethyl 2,7,12,17-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,22,28,29,30,31-hexazaheptacyclo[16.9.1.13,6.18,11.113,16.019,27.021,25]hentriaconta-1(28),2,4,6,8(30),9,11,13,15,17,22,24-dodecaene-23,24-dicarboxylate?

The canonical SMILES for dimethyl 2,7,12,17-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,22,28,29,30,31-hexazaheptacyclo[16.9.1.13,6.18,11.113,16.019,27.021,25]hentriaconta-1(28),2,4,6,8(30),9,11,13,15,17,22,24-dodecaene-23,24-dicarboxylate is COC(=O)c1nn2c(c1C(=O)OC)CC1c3nc(c(-c4c(F)c(F)c(F)c(F)c4F)c4ccc([nH]4)c(-c4c(F)c(F)c(F)c(F)c4F)c4nc(c(-c5c(F)c(F)c(F)c(F)c5F)c5ccc([nH]5)c3-c3c(F)c(F)c(F)c(F)c3F)C=C4)C1C2.

What is the InChIKey of dimethyl 2,7,12,17-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,22,28,29,30,31-hexazaheptacyclo[16.9.1.13,6.18,11.113,16.019,27.021,25]hentriaconta-1(28),2,4,6,8(30),9,11,13,15,17,22,24-dodecaene-23,24-dicarboxylate?

The InChIKey is LFGDXQFICKCSAI-KUOYEELKSA-N. The full InChI is InChI=1S/C53H20F20N6O4/c1-82-52(80)24-19-9-11-12(10-79(19)78-51(24)53(81)83-2)50-23(28-35(60)43(68)48(73)44(69)36(28)61)18-8-6-16(76-18)21(26-31(56)39(64)46(71)40(65)32(26)57)14-4-3-13(74-14)20(25-29(54)37(62)45(70)38(63)30(25)55)15-5-7-17(75-15)22(49(11)77-50)27-33(58)41(66)47(72)42(67)34(27)59/h3-8,11-12,75-76H,9-10H2,1-2H3/b20-13+,20-15-,21-14+,21-16+,22-17-,23-18-,49-22+,50-23-.

What are the key properties of dimethyl 2,7,12,17-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,22,28,29,30,31-hexazaheptacyclo[16.9.1.13,6.18,11.113,16.019,27.021,25]hentriaconta-1(28),2,4,6,8(30),9,11,13,15,17,22,24-dodecaene-23,24-dicarboxylate?

dimethyl 2,7,12,17-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,22,28,29,30,31-hexazaheptacyclo[16.9.1.13,6.18,11.113,16.019,27.021,25]hentriaconta-1(28),2,4,6,8(30),9,11,13,15,17,22,24-dodecaene-23,24-dicarboxylate has a molecular weight of 1184.74 g/mol, XLogP of 13.83, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 2,7,12,17-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,22,28,29,30,31-hexazaheptacyclo[16.9.1.13,6.18,11.113,16.019,27.021,25]hentriaconta-1(28),2,4,6,8(30),9,11,13,15,17,22,24-dodecaene-23,24-dicarboxylate is sourced from PubChem (CID 162648582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).