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

C68H64F14N4S4 — CID 139095711

About 7,18-bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetrakis(3-hexylthiophen-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-hexylthiophen-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 139095711) has the molecular formula C68H64F14N4S4 and a molecular weight of 1331.53 g/mol. Its IUPAC name is 7,18-bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetrakis(3-hexylthiophen-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-hexylthiophen-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: 139095711
• Molecular Formula: C68H64F14N4S4
• Molecular Weight: 1331.53 g/mol
• Exact Mass: 1330.38
• IUPAC Name: 7,18-bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetrakis(3-hexylthiophen-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: CCCCCCc1ccsc1-c1cc2c3cc(-c4sccc4CCCCCC)c4nc(C(F)(F)C(F)(F)C(F)(F)F)nc5c(-c6sccc6CCCCCC)cc(c6cc(-c7sccc7CCCCCC)c7nc(C(F)(F)C(F)(F)C(F)(F)F)nc1c7c26)c3c45
• InChI: InChI=1S/C68H64F14N4S4/c1-5-9-13-17-21-37-25-29-87-57(37)45-33-41-42-34-47(59-39(27-31-89-59)23-19-15-11-7-3)55-52-50(42)44(36-48(60-40(28-32-90-60)24-20-16-12-8-4)56(52)86-62(85-55)64(71,72)66(75,76)68(80,81)82)43-35-46(58-38(26-30-88-58)22-18-14-10-6-2)54-51(49(41)43)53(45)83-61(84-54)63(69,70)65(73,74)67(77,78)79/h25-36H,5-24H2,1-4H3
• InChIKey: QBXMFHZZJWROIN-UHFFFAOYSA-N
• XLogP: 25.05
• TPSA: 51.56 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 28
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1331.53
LogP ≤ 5	25.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'naphth_amino_A(25)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-hexylthiophen-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-hexylthiophen-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 139095711) is 7,18-bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetrakis(3-hexylthiophen-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-hexylthiophen-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-hexylthiophen-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 CCCCCCc1ccsc1-c1cc2c3cc(-c4sccc4CCCCCC)c4nc(C(F)(F)C(F)(F)C(F)(F)F)nc5c(-c6sccc6CCCCCC)cc(c6cc(-c7sccc7CCCCCC)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-hexylthiophen-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 QBXMFHZZJWROIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H64F14N4S4/c1-5-9-13-17-21-37-25-29-87-57(37)45-33-41-42-34-47(59-39(27-31-89-59)23-19-15-11-7-3)55-52-50(42)44(36-48(60-40(28-32-90-60)24-20-16-12-8-4)56(52)86-62(85-55)64(71,72)66(75,76)68(80,81)82)43-35-46(58-38(26-30-88-58)22-18-14-10-6-2)54-51(49(41)43)53(45)83-61(84-54)63(69,70)65(73,74)67(77,78)79/h25-36H,5-24H2,1-4H3.

What are the key properties of 7,18-bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetrakis(3-hexylthiophen-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-hexylthiophen-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 1331.53 g/mol, XLogP of 25.05, 28 rotatable bonds, 0 hydrogen bond donors, and 8 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-hexylthiophen-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 139095711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).