bis(2,3,4,5,6-pentafluorophenyl) 25,26,27,28-tetrakis(2-ethoxyethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-5,17-dicarboxylate

C58H54F10O12 — CID 102297512

About bis(2,3,4,5,6-pentafluorophenyl) 25,26,27,28-tetrakis(2-ethoxyethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-5,17-dicarboxylate

bis(2,3,4,5,6-pentafluorophenyl) 25,26,27,28-tetrakis(2-ethoxyethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-5,17-dicarboxylate (PubChem CID 102297512) has the molecular formula C58H54F10O12 and a molecular weight of 1133.04 g/mol. Its IUPAC name is bis(2,3,4,5,6-pentafluorophenyl) 25,26,27,28-tetrakis(2-ethoxyethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-5,17-dicarboxylate.

Molecular Properties

• Compound Name: bis(2,3,4,5,6-pentafluorophenyl) 25,26,27,28-tetrakis(2-ethoxyethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-5,17-dicarboxylate
• PubChem CID: 102297512
• Molecular Formula: C58H54F10O12
• Molecular Weight: 1133.04 g/mol
• Exact Mass: 1132.35
• IUPAC Name: bis(2,3,4,5,6-pentafluorophenyl) 25,26,27,28-tetrakis(2-ethoxyethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-5,17-dicarboxylate
• SMILES: CCOCCOc1c2cccc1Cc1cc(C(=O)Oc3c(F)c(F)c(F)c(F)c3F)cc(c1OCCOCC)Cc1cccc(c1OCCOCC)Cc1cc(C(=O)Oc3c(F)c(F)c(F)c(F)c3F)cc(c1OCCOCC)C2
• InChI: InChI=1S/C58H54F10O12/c1-5-71-15-19-75-51-31-11-9-12-32(51)24-36-28-40(58(70)80-56-49(67)45(63)42(60)46(64)50(56)68)30-38(54(36)78-22-18-74-8-4)26-34-14-10-13-33(52(34)76-20-16-72-6-2)25-37-29-39(27-35(23-31)53(37)77-21-17-73-7-3)57(69)79-55-47(65)43(61)41(59)44(62)48(55)66/h9-14,27-30H,5-8,15-26H2,1-4H3
• InChIKey: LGFMGAOYROQUTF-UHFFFAOYSA-N
• XLogP: 11.85
• TPSA: 126.44 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1133.04
LogP ≤ 5	11.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(2,3,4,5,6-pentafluorophenyl) 25,26,27,28-tetrakis(2-ethoxyethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-5,17-dicarboxylate?

The IUPAC name of bis(2,3,4,5,6-pentafluorophenyl) 25,26,27,28-tetrakis(2-ethoxyethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-5,17-dicarboxylate (CID 102297512) is bis(2,3,4,5,6-pentafluorophenyl) 25,26,27,28-tetrakis(2-ethoxyethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-5,17-dicarboxylate.

What is the SMILES notation for bis(2,3,4,5,6-pentafluorophenyl) 25,26,27,28-tetrakis(2-ethoxyethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-5,17-dicarboxylate?

The canonical SMILES for bis(2,3,4,5,6-pentafluorophenyl) 25,26,27,28-tetrakis(2-ethoxyethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-5,17-dicarboxylate is CCOCCOc1c2cccc1Cc1cc(C(=O)Oc3c(F)c(F)c(F)c(F)c3F)cc(c1OCCOCC)Cc1cccc(c1OCCOCC)Cc1cc(C(=O)Oc3c(F)c(F)c(F)c(F)c3F)cc(c1OCCOCC)C2.

What is the InChIKey of bis(2,3,4,5,6-pentafluorophenyl) 25,26,27,28-tetrakis(2-ethoxyethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-5,17-dicarboxylate?

The InChIKey is LGFMGAOYROQUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H54F10O12/c1-5-71-15-19-75-51-31-11-9-12-32(51)24-36-28-40(58(70)80-56-49(67)45(63)42(60)46(64)50(56)68)30-38(54(36)78-22-18-74-8-4)26-34-14-10-13-33(52(34)76-20-16-72-6-2)25-37-29-39(27-35(23-31)53(37)77-21-17-73-7-3)57(69)79-55-47(65)43(61)41(59)44(62)48(55)66/h9-14,27-30H,5-8,15-26H2,1-4H3.

What are the key properties of bis(2,3,4,5,6-pentafluorophenyl) 25,26,27,28-tetrakis(2-ethoxyethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-5,17-dicarboxylate?

bis(2,3,4,5,6-pentafluorophenyl) 25,26,27,28-tetrakis(2-ethoxyethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-5,17-dicarboxylate has a molecular weight of 1133.04 g/mol, XLogP of 11.85, 24 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2,3,4,5,6-pentafluorophenyl) 25,26,27,28-tetrakis(2-ethoxyethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-5,17-dicarboxylate is sourced from PubChem (CID 102297512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).