1,5-bis[2-(2-prop-2-ynoxyethoxy)ethoxy]naphthalene;5,12,19,26-tetrazoniaheptacyclo[24.2.2.22,5.27,10.212,15.216,19.221,24]tetraconta-1(29),2(40),3,5(39),7,9,12,14,16(34),17,19(33),21(32),22,24(31),26(30),27,35,37-octadecaene;tetrahexafluorophosphate

C60H60F24N4O6P4 — CID 139117884

About 1,5-bis[2-(2-prop-2-ynoxyethoxy)ethoxy]naphthalene;5,12,19,26-tetrazoniaheptacyclo[24.2.2.22,5.27,10.212,15.216,19.221,24]tetraconta-1(29),2(40),3,5(39),7,9,12,14,16(34),17,19(33),21(32),22,24(31),26(30),27,35,37-octadecaene;tetrahexafluorophosphate

1,5-bis[2-(2-prop-2-ynoxyethoxy)ethoxy]naphthalene;5,12,19,26-tetrazoniaheptacyclo[24.2.2.22,5.27,10.212,15.216,19.221,24]tetraconta-1(29),2(40),3,5(39),7,9,12,14,16(34),17,19(33),21(32),22,24(31),26(30),27,35,37-octadecaene;tetrahexafluorophosphate (PubChem CID 139117884) has the molecular formula C60H60F24N4O6P4 and a molecular weight of 1513.01 g/mol. Its IUPAC name is 1,5-bis[2-(2-prop-2-ynoxyethoxy)ethoxy]naphthalene;5,12,19,26-tetrazoniaheptacyclo[24.2.2.22,5.27,10.212,15.216,19.221,24]tetraconta-1(29),2(40),3,5(39),7,9,12,14,16(34),17,19(33),21(32),22,24(31),26(30),27,35,37-octadecaene;tetrahexafluorophosphate.

Molecular Properties

• Compound Name: 1,5-bis[2-(2-prop-2-ynoxyethoxy)ethoxy]naphthalene;5,12,19,26-tetrazoniaheptacyclo[24.2.2.22,5.27,10.212,15.216,19.221,24]tetraconta-1(29),2(40),3,5(39),7,9,12,14,16(34),17,19(33),21(32),22,24(31),26(30),27,35,37-octadecaene;tetrahexafluorophosphate
• PubChem CID: 139117884
• Molecular Formula: C60H60F24N4O6P4
• Molecular Weight: 1513.01 g/mol
• Exact Mass: 1512.31
• IUPAC Name: 1,5-bis[2-(2-prop-2-ynoxyethoxy)ethoxy]naphthalene;5,12,19,26-tetrazoniaheptacyclo[24.2.2.22,5.27,10.212,15.216,19.221,24]tetraconta-1(29),2(40),3,5(39),7,9,12,14,16(34),17,19(33),21(32),22,24(31),26(30),27,35,37-octadecaene;tetrahexafluorophosphate
• SMILES: C#CCOCCOCCOc1cccc2c(OCCOCCOCC#C)cccc12.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.c1cc2ccc1C[n+]1ccc(cc1)-c1cc[n+](cc1)Cc1ccc(cc1)C[n+]1ccc(cc1)-c1cc[n+](cc1)C2
• InChI: InChI=1S/C36H32N4.C24H28O6.4F6P/c1-2-30-4-3-29(1)25-37-17-9-33(10-18-37)35-13-21-39(22-14-35)27-31-5-7-32(8-6-31)28-40-23-15-36(16-24-40)34-11-19-38(26-30)20-12-34;1-3-11-25-13-15-27-17-19-29-23-9-5-8-22-21(23)7-6-10-24(22)30-20-18-28-16-14-26-12-4-2;4*1-7(2,3,4,5)6/h1-24H,25-28H2;1-2,5-10H,11-20H2;;;;/q+4;;4*-1
• InChIKey: IFEYOTVDOSBSOY-UHFFFAOYSA-N
• XLogP: 21.14
• TPSA: 70.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1513.01
LogP ≤ 5	21.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,5-bis[2-(2-prop-2-ynoxyethoxy)ethoxy]naphthalene;5,12,19,26-tetrazoniaheptacyclo[24.2.2.22,5.27,10.212,15.216,19.221,24]tetraconta-1(29),2(40),3,5(39),7,9,12,14,16(34),17,19(33),21(32),22,24(31),26(30),27,35,37-octadecaene;tetrahexafluorophosphate?

The IUPAC name of 1,5-bis[2-(2-prop-2-ynoxyethoxy)ethoxy]naphthalene;5,12,19,26-tetrazoniaheptacyclo[24.2.2.22,5.27,10.212,15.216,19.221,24]tetraconta-1(29),2(40),3,5(39),7,9,12,14,16(34),17,19(33),21(32),22,24(31),26(30),27,35,37-octadecaene;tetrahexafluorophosphate (CID 139117884) is 1,5-bis[2-(2-prop-2-ynoxyethoxy)ethoxy]naphthalene;5,12,19,26-tetrazoniaheptacyclo[24.2.2.22,5.27,10.212,15.216,19.221,24]tetraconta-1(29),2(40),3,5(39),7,9,12,14,16(34),17,19(33),21(32),22,24(31),26(30),27,35,37-octadecaene;tetrahexafluorophosphate.

What is the SMILES notation for 1,5-bis[2-(2-prop-2-ynoxyethoxy)ethoxy]naphthalene;5,12,19,26-tetrazoniaheptacyclo[24.2.2.22,5.27,10.212,15.216,19.221,24]tetraconta-1(29),2(40),3,5(39),7,9,12,14,16(34),17,19(33),21(32),22,24(31),26(30),27,35,37-octadecaene;tetrahexafluorophosphate?

The canonical SMILES for 1,5-bis[2-(2-prop-2-ynoxyethoxy)ethoxy]naphthalene;5,12,19,26-tetrazoniaheptacyclo[24.2.2.22,5.27,10.212,15.216,19.221,24]tetraconta-1(29),2(40),3,5(39),7,9,12,14,16(34),17,19(33),21(32),22,24(31),26(30),27,35,37-octadecaene;tetrahexafluorophosphate is C#CCOCCOCCOc1cccc2c(OCCOCCOCC#C)cccc12.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.c1cc2ccc1C[n+]1ccc(cc1)-c1cc[n+](cc1)Cc1ccc(cc1)C[n+]1ccc(cc1)-c1cc[n+](cc1)C2.

What is the InChIKey of 1,5-bis[2-(2-prop-2-ynoxyethoxy)ethoxy]naphthalene;5,12,19,26-tetrazoniaheptacyclo[24.2.2.22,5.27,10.212,15.216,19.221,24]tetraconta-1(29),2(40),3,5(39),7,9,12,14,16(34),17,19(33),21(32),22,24(31),26(30),27,35,37-octadecaene;tetrahexafluorophosphate?

The InChIKey is IFEYOTVDOSBSOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N4.C24H28O6.4F6P/c1-2-30-4-3-29(1)25-37-17-9-33(10-18-37)35-13-21-39(22-14-35)27-31-5-7-32(8-6-31)28-40-23-15-36(16-24-40)34-11-19-38(26-30)20-12-34;1-3-11-25-13-15-27-17-19-29-23-9-5-8-22-21(23)7-6-10-24(22)30-20-18-28-16-14-26-12-4-2;4*1-7(2,3,4,5)6/h1-24H,25-28H2;1-2,5-10H,11-20H2;;;;/q+4;;4*-1.

What are the key properties of 1,5-bis[2-(2-prop-2-ynoxyethoxy)ethoxy]naphthalene;5,12,19,26-tetrazoniaheptacyclo[24.2.2.22,5.27,10.212,15.216,19.221,24]tetraconta-1(29),2(40),3,5(39),7,9,12,14,16(34),17,19(33),21(32),22,24(31),26(30),27,35,37-octadecaene;tetrahexafluorophosphate?

1,5-bis[2-(2-prop-2-ynoxyethoxy)ethoxy]naphthalene;5,12,19,26-tetrazoniaheptacyclo[24.2.2.22,5.27,10.212,15.216,19.221,24]tetraconta-1(29),2(40),3,5(39),7,9,12,14,16(34),17,19(33),21(32),22,24(31),26(30),27,35,37-octadecaene;tetrahexafluorophosphate has a molecular weight of 1513.01 g/mol, XLogP of 21.14, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,5-bis[2-(2-prop-2-ynoxyethoxy)ethoxy]naphthalene;5,12,19,26-tetrazoniaheptacyclo[24.2.2.22,5.27,10.212,15.216,19.221,24]tetraconta-1(29),2(40),3,5(39),7,9,12,14,16(34),17,19(33),21(32),22,24(31),26(30),27,35,37-octadecaene;tetrahexafluorophosphate is sourced from PubChem (CID 139117884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).