7,18-bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetra(thiophen-3-yl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene;oxolane

C52H32F14N4O2S4 — CID 139095712

About 7,18-bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetra(thiophen-3-yl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene;oxolane

7,18-bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetra(thiophen-3-yl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene;oxolane (PubChem CID 139095712) has the molecular formula C52H32F14N4O2S4 and a molecular weight of 1139.09 g/mol. Its IUPAC name is 7,18-bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetra(thiophen-3-yl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene;oxolane.

Molecular Properties

• Compound Name: 7,18-bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetra(thiophen-3-yl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene;oxolane
• PubChem CID: 139095712
• Molecular Formula: C52H32F14N4O2S4
• Molecular Weight: 1139.09 g/mol
• Exact Mass: 1138.12
• IUPAC Name: 7,18-bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetra(thiophen-3-yl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene;oxolane
• SMILES: C1CCOC1.C1CCOC1.FC(F)(F)C(F)(F)C(F)(F)c1nc2c(-c3ccsc3)cc3c4cc(-c5ccsc5)c5nc(C(F)(F)C(F)(F)C(F)(F)F)nc6c(-c7ccsc7)cc(c7cc(-c8ccsc8)c(n1)c2c37)c4c56
• InChI: InChI=1S/C44H16F14N4S4.2C4H8O/c45-39(46,41(49,50)43(53,54)55)37-59-33-21(17-1-5-63-13-17)9-25-26-10-23(19-3-7-65-15-19)35-32-30(26)28(27-11-22(18-2-6-64-14-18)34(60-37)31(33)29(25)27)12-24(20-4-8-66-16-20)36(32)62-38(61-35)40(47,48)42(51,52)44(56,57)58;2*1-2-4-5-3-1/h1-16H;2*1-4H2
• InChIKey: NQVLKXHCRYDQQW-UHFFFAOYSA-N
• XLogP: 18.15
• TPSA: 70.02 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1139.09
LogP ≤ 5	18.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'naphth_amino_A(25)', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7,18-bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetra(thiophen-3-yl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene;oxolane?

The IUPAC name of 7,18-bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetra(thiophen-3-yl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene;oxolane (CID 139095712) is 7,18-bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetra(thiophen-3-yl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene;oxolane.

What is the SMILES notation for 7,18-bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetra(thiophen-3-yl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene;oxolane?

The canonical SMILES for 7,18-bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetra(thiophen-3-yl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene;oxolane is C1CCOC1.C1CCOC1.FC(F)(F)C(F)(F)C(F)(F)c1nc2c(-c3ccsc3)cc3c4cc(-c5ccsc5)c5nc(C(F)(F)C(F)(F)C(F)(F)F)nc6c(-c7ccsc7)cc(c7cc(-c8ccsc8)c(n1)c2c37)c4c56.

What is the InChIKey of 7,18-bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetra(thiophen-3-yl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene;oxolane?

The InChIKey is NQVLKXHCRYDQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H16F14N4S4.2C4H8O/c45-39(46,41(49,50)43(53,54)55)37-59-33-21(17-1-5-63-13-17)9-25-26-10-23(19-3-7-65-15-19)35-32-30(26)28(27-11-22(18-2-6-64-14-18)34(60-37)31(33)29(25)27)12-24(20-4-8-66-16-20)36(32)62-38(61-35)40(47,48)42(51,52)44(56,57)58;2*1-2-4-5-3-1/h1-16H;2*1-4H2.

What are the key properties of 7,18-bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetra(thiophen-3-yl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene;oxolane?

7,18-bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetra(thiophen-3-yl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene;oxolane has a molecular weight of 1139.09 g/mol, XLogP of 18.15, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7,18-bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetra(thiophen-3-yl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene;oxolane is sourced from PubChem (CID 139095712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).