7,18-bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetrapyridin-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

C60H44F14N8O3 — CID 139184536

About 7,18-bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetrapyridin-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-tetrapyridin-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 139184536) has the molecular formula C60H44F14N8O3 and a molecular weight of 1191.04 g/mol. Its IUPAC name is 7,18-bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetrapyridin-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-tetrapyridin-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: 139184536
• Molecular Formula: C60H44F14N8O3
• Molecular Weight: 1191.04 g/mol
• Exact Mass: 1190.33
• IUPAC Name: 7,18-bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetrapyridin-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.C1CCOC1.FC(F)(F)C(F)(F)C(F)(F)c1nc2c(-c3cccnc3)cc3c4cc(-c5cccnc5)c5nc(C(F)(F)C(F)(F)C(F)(F)F)nc6c(-c7cccnc7)cc(c7cc(-c8cccnc8)c(n1)c2c37)c4c56
• InChI: InChI=1S/C48H20F14N8.3C4H8O/c49-43(50,45(53,54)47(57,58)59)41-67-37-25(21-5-1-9-63-17-21)13-29-30-14-27(23-7-3-11-65-19-23)39-36-34(30)32(31-15-26(22-6-2-10-64-18-22)38(68-41)35(37)33(29)31)16-28(24-8-4-12-66-20-24)40(36)70-42(69-39)44(51,52)46(55,56)48(60,61)62;3*1-2-4-5-3-1/h1-20H;3*1-4H2
• InChIKey: BGGIXLYAEVTNNA-UHFFFAOYSA-N
• XLogP: 16.28
• TPSA: 130.81 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1191.04
LogP ≤ 5	16.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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-tetrapyridin-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-tetrapyridin-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 139184536) is 7,18-bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetrapyridin-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-tetrapyridin-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-tetrapyridin-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.C1CCOC1.FC(F)(F)C(F)(F)C(F)(F)c1nc2c(-c3cccnc3)cc3c4cc(-c5cccnc5)c5nc(C(F)(F)C(F)(F)C(F)(F)F)nc6c(-c7cccnc7)cc(c7cc(-c8cccnc8)c(n1)c2c37)c4c56.

What is the InChIKey of 7,18-bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetrapyridin-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 BGGIXLYAEVTNNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H20F14N8.3C4H8O/c49-43(50,45(53,54)47(57,58)59)41-67-37-25(21-5-1-9-63-17-21)13-29-30-14-27(23-7-3-11-65-19-23)39-36-34(30)32(31-15-26(22-6-2-10-64-18-22)38(68-41)35(37)33(29)31)16-28(24-8-4-12-66-20-24)40(36)70-42(69-39)44(51,52)46(55,56)48(60,61)62;3*1-2-4-5-3-1/h1-20H;3*1-4H2.

What are the key properties of 7,18-bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetrapyridin-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-tetrapyridin-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 1191.04 g/mol, XLogP of 16.28, 8 rotatable bonds, 0 hydrogen bond donors, and 11 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-tetrapyridin-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 139184536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).