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

C144H72F42N12S12 — CID 139095708

About 7,18-bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetrakis(3-methylthiophen-2-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

7,18-bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetrakis(3-methylthiophen-2-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 (PubChem CID 139095708) has the molecular formula C144H72F42N12S12 and a molecular weight of 3152.96 g/mol. Its IUPAC name is 7,18-bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetrakis(3-methylthiophen-2-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.

Molecular Properties

• Compound Name: 7,18-bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetrakis(3-methylthiophen-2-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
• PubChem CID: 139095708
• Molecular Formula: C144H72F42N12S12
• Molecular Weight: 3152.96 g/mol
• Exact Mass: 3150.20
• IUPAC Name: 7,18-bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetrakis(3-methylthiophen-2-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
• SMILES: Cc1ccsc1-c1cc2c3cc(-c4sccc4C)c4nc(C(F)(F)C(F)(F)C(F)(F)F)nc5c(-c6sccc6C)cc(c6cc(-c7sccc7C)c7nc(C(F)(F)C(F)(F)C(F)(F)F)nc1c7c26)c3c45.Cc1ccsc1-c1cc2c3cc(-c4sccc4C)c4nc(C(F)(F)C(F)(F)C(F)(F)F)nc5c(-c6sccc6C)cc(c6cc(-c7sccc7C)c7nc(C(F)(F)C(F)(F)C(F)(F)F)nc1c7c26)c3c45.Cc1ccsc1-c1cc2c3cc(-c4sccc4C)c4nc(C(F)(F)C(F)(F)C(F)(F)F)nc5c(-c6sccc6C)cc(c6cc(-c7sccc7C)c7nc(C(F)(F)C(F)(F)C(F)(F)F)nc1c7c26)c3c45
• InChI: InChI=1S/3C48H24F14N4S4/c3*1-17-5-9-67-37(17)25-13-21-22-14-27(39-19(3)7-11-69-39)35-32-30(22)24(16-28(40-20(4)8-12-70-40)36(32)66-42(65-35)44(51,52)46(55,56)48(60,61)62)23-15-26(38-18(2)6-10-68-38)34-31(29(21)23)33(25)63-41(64-34)43(49,50)45(53,54)47(57,58)59/h3*5-16H,1-4H3
• InChIKey: KOUGQJSTGXPKCB-UHFFFAOYSA-N
• XLogP: 53.36
• TPSA: 154.68 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 24
• Heavy Atoms: 210
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3152.96
LogP ≤ 5	53.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

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-tetrakis(3-methylthiophen-2-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?

The IUPAC name of 7,18-bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetrakis(3-methylthiophen-2-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 (CID 139095708) is 7,18-bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetrakis(3-methylthiophen-2-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.

What is the SMILES notation for 7,18-bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetrakis(3-methylthiophen-2-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?

The canonical SMILES for 7,18-bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetrakis(3-methylthiophen-2-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 is Cc1ccsc1-c1cc2c3cc(-c4sccc4C)c4nc(C(F)(F)C(F)(F)C(F)(F)F)nc5c(-c6sccc6C)cc(c6cc(-c7sccc7C)c7nc(C(F)(F)C(F)(F)C(F)(F)F)nc1c7c26)c3c45.Cc1ccsc1-c1cc2c3cc(-c4sccc4C)c4nc(C(F)(F)C(F)(F)C(F)(F)F)nc5c(-c6sccc6C)cc(c6cc(-c7sccc7C)c7nc(C(F)(F)C(F)(F)C(F)(F)F)nc1c7c26)c3c45.Cc1ccsc1-c1cc2c3cc(-c4sccc4C)c4nc(C(F)(F)C(F)(F)C(F)(F)F)nc5c(-c6sccc6C)cc(c6cc(-c7sccc7C)c7nc(C(F)(F)C(F)(F)C(F)(F)F)nc1c7c26)c3c45.

What is the InChIKey of 7,18-bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetrakis(3-methylthiophen-2-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?

The InChIKey is KOUGQJSTGXPKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/3C48H24F14N4S4/c3*1-17-5-9-67-37(17)25-13-21-22-14-27(39-19(3)7-11-69-39)35-32-30(22)24(16-28(40-20(4)8-12-70-40)36(32)66-42(65-35)44(51,52)46(55,56)48(60,61)62)23-15-26(38-18(2)6-10-68-38)34-31(29(21)23)33(25)63-41(64-34)43(49,50)45(53,54)47(57,58)59/h3*5-16H,1-4H3.

What are the key properties of 7,18-bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetrakis(3-methylthiophen-2-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?

7,18-bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetrakis(3-methylthiophen-2-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 has a molecular weight of 3152.96 g/mol, XLogP of 53.36, 24 rotatable bonds, 0 hydrogen bond donors, and 24 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-tetrakis(3-methylthiophen-2-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 is sourced from PubChem (CID 139095708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).