ethyl (19R,27S)-2,7,12,17-tetrakis(2,3,4,5,6-pentafluorophenyl)-23,28,29,30,31-pentazaheptacyclo[16.9.1.13,6.18,11.113,16.019,27.021,25]hentriaconta-1(28),2,4,6,8(30),9,11,13,15,17,21,24-dodecaene-22-carboxylate

C53H21F20N5O2 — CID 164678769

About ethyl (19R,27S)-2,7,12,17-tetrakis(2,3,4,5,6-pentafluorophenyl)-23,28,29,30,31-pentazaheptacyclo[16.9.1.13,6.18,11.113,16.019,27.021,25]hentriaconta-1(28),2,4,6,8(30),9,11,13,15,17,21,24-dodecaene-22-carboxylate

ethyl (19R,27S)-2,7,12,17-tetrakis(2,3,4,5,6-pentafluorophenyl)-23,28,29,30,31-pentazaheptacyclo[16.9.1.13,6.18,11.113,16.019,27.021,25]hentriaconta-1(28),2,4,6,8(30),9,11,13,15,17,21,24-dodecaene-22-carboxylate (PubChem CID 164678769) has the molecular formula C53H21F20N5O2 and a molecular weight of 1139.74 g/mol. Its IUPAC name is ethyl (19R,27S)-2,7,12,17-tetrakis(2,3,4,5,6-pentafluorophenyl)-23,28,29,30,31-pentazaheptacyclo[16.9.1.13,6.18,11.113,16.019,27.021,25]hentriaconta-1(28),2,4,6,8(30),9,11,13,15,17,21,24-dodecaene-22-carboxylate.

Molecular Properties

• Compound Name: ethyl (19R,27S)-2,7,12,17-tetrakis(2,3,4,5,6-pentafluorophenyl)-23,28,29,30,31-pentazaheptacyclo[16.9.1.13,6.18,11.113,16.019,27.021,25]hentriaconta-1(28),2,4,6,8(30),9,11,13,15,17,21,24-dodecaene-22-carboxylate
• PubChem CID: 164678769
• Molecular Formula: C53H21F20N5O2
• Molecular Weight: 1139.74 g/mol
• Exact Mass: 1139.14
• IUPAC Name: ethyl (19R,27S)-2,7,12,17-tetrakis(2,3,4,5,6-pentafluorophenyl)-23,28,29,30,31-pentazaheptacyclo[16.9.1.13,6.18,11.113,16.019,27.021,25]hentriaconta-1(28),2,4,6,8(30),9,11,13,15,17,21,24-dodecaene-22-carboxylate
• SMILES: CCOC(=O)c1[nH]cc2c1C[C@@H]1c3nc(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)[C@@H]1C2
• InChI: InChI=1S/C53H21F20N5O2/c1-2-80-53(79)52-13-10-15-14(9-12(13)11-74-52)50-24(28-34(58)42(66)48(72)43(67)35(28)59)20-7-5-18(76-20)22(26-30(54)38(62)46(70)39(63)31(26)55)16-3-4-17(75-16)23(27-32(56)40(64)47(71)41(65)33(27)57)19-6-8-21(77-19)25(51(15)78-50)29-36(60)44(68)49(73)45(69)37(29)61/h3-8,11,14-15,74,76-77H,2,9-10H2,1H3/b22-16+,22-18-,23-17+,23-19+,24-20-,25-21-,50-24+,51-25-/t14-,15+/m1/s1
• InChIKey: MWSVNZDANXENBH-IZQPGZIMSA-N
• XLogP: 15.11
• TPSA: 99.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1139.74
LogP ≤ 5	15.11
H-Bond Donors ≤ 5	3
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 ethyl (19R,27S)-2,7,12,17-tetrakis(2,3,4,5,6-pentafluorophenyl)-23,28,29,30,31-pentazaheptacyclo[16.9.1.13,6.18,11.113,16.019,27.021,25]hentriaconta-1(28),2,4,6,8(30),9,11,13,15,17,21,24-dodecaene-22-carboxylate?

The IUPAC name of ethyl (19R,27S)-2,7,12,17-tetrakis(2,3,4,5,6-pentafluorophenyl)-23,28,29,30,31-pentazaheptacyclo[16.9.1.13,6.18,11.113,16.019,27.021,25]hentriaconta-1(28),2,4,6,8(30),9,11,13,15,17,21,24-dodecaene-22-carboxylate (CID 164678769) is ethyl (19R,27S)-2,7,12,17-tetrakis(2,3,4,5,6-pentafluorophenyl)-23,28,29,30,31-pentazaheptacyclo[16.9.1.13,6.18,11.113,16.019,27.021,25]hentriaconta-1(28),2,4,6,8(30),9,11,13,15,17,21,24-dodecaene-22-carboxylate.

What is the SMILES notation for ethyl (19R,27S)-2,7,12,17-tetrakis(2,3,4,5,6-pentafluorophenyl)-23,28,29,30,31-pentazaheptacyclo[16.9.1.13,6.18,11.113,16.019,27.021,25]hentriaconta-1(28),2,4,6,8(30),9,11,13,15,17,21,24-dodecaene-22-carboxylate?

The canonical SMILES for ethyl (19R,27S)-2,7,12,17-tetrakis(2,3,4,5,6-pentafluorophenyl)-23,28,29,30,31-pentazaheptacyclo[16.9.1.13,6.18,11.113,16.019,27.021,25]hentriaconta-1(28),2,4,6,8(30),9,11,13,15,17,21,24-dodecaene-22-carboxylate is CCOC(=O)c1[nH]cc2c1C[C@@H]1c3nc(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)[C@@H]1C2.

What is the InChIKey of ethyl (19R,27S)-2,7,12,17-tetrakis(2,3,4,5,6-pentafluorophenyl)-23,28,29,30,31-pentazaheptacyclo[16.9.1.13,6.18,11.113,16.019,27.021,25]hentriaconta-1(28),2,4,6,8(30),9,11,13,15,17,21,24-dodecaene-22-carboxylate?

The InChIKey is MWSVNZDANXENBH-IZQPGZIMSA-N. The full InChI is InChI=1S/C53H21F20N5O2/c1-2-80-53(79)52-13-10-15-14(9-12(13)11-74-52)50-24(28-34(58)42(66)48(72)43(67)35(28)59)20-7-5-18(76-20)22(26-30(54)38(62)46(70)39(63)31(26)55)16-3-4-17(75-16)23(27-32(56)40(64)47(71)41(65)33(27)57)19-6-8-21(77-19)25(51(15)78-50)29-36(60)44(68)49(73)45(69)37(29)61/h3-8,11,14-15,74,76-77H,2,9-10H2,1H3/b22-16+,22-18-,23-17+,23-19+,24-20-,25-21-,50-24+,51-25-/t14-,15+/m1/s1.

What are the key properties of ethyl (19R,27S)-2,7,12,17-tetrakis(2,3,4,5,6-pentafluorophenyl)-23,28,29,30,31-pentazaheptacyclo[16.9.1.13,6.18,11.113,16.019,27.021,25]hentriaconta-1(28),2,4,6,8(30),9,11,13,15,17,21,24-dodecaene-22-carboxylate?

ethyl (19R,27S)-2,7,12,17-tetrakis(2,3,4,5,6-pentafluorophenyl)-23,28,29,30,31-pentazaheptacyclo[16.9.1.13,6.18,11.113,16.019,27.021,25]hentriaconta-1(28),2,4,6,8(30),9,11,13,15,17,21,24-dodecaene-22-carboxylate has a molecular weight of 1139.74 g/mol, XLogP of 15.11, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (19R,27S)-2,7,12,17-tetrakis(2,3,4,5,6-pentafluorophenyl)-23,28,29,30,31-pentazaheptacyclo[16.9.1.13,6.18,11.113,16.019,27.021,25]hentriaconta-1(28),2,4,6,8(30),9,11,13,15,17,21,24-dodecaene-22-carboxylate is sourced from PubChem (CID 164678769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).