2,15-difluoro-13,13,26,26-tetrahexyl-10,23-dimethyl-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1,3(14),4(12),5,8,10,15,17(25),18,21,23-undecaene

C46H60F2N4S2 — CID 176857146

About 2,15-difluoro-13,13,26,26-tetrahexyl-10,23-dimethyl-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1,3(14),4(12),5,8,10,15,17(25),18,21,23-undecaene

2,15-difluoro-13,13,26,26-tetrahexyl-10,23-dimethyl-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1,3(14),4(12),5,8,10,15,17(25),18,21,23-undecaene (PubChem CID 176857146) has the molecular formula C46H60F2N4S2 and a molecular weight of 771.14 g/mol. Its IUPAC name is 2,15-difluoro-13,13,26,26-tetrahexyl-10,23-dimethyl-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1,3(14),4(12),5,8,10,15,17(25),18,21,23-undecaene.

Molecular Properties

• Compound Name: 2,15-difluoro-13,13,26,26-tetrahexyl-10,23-dimethyl-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1,3(14),4(12),5,8,10,15,17(25),18,21,23-undecaene
• PubChem CID: 176857146
• Molecular Formula: C46H60F2N4S2
• Molecular Weight: 771.14 g/mol
• Exact Mass: 770.42
• IUPAC Name: 2,15-difluoro-13,13,26,26-tetrahexyl-10,23-dimethyl-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1,3(14),4(12),5,8,10,15,17(25),18,21,23-undecaene
• SMILES: CCCCCCC1(CCCCCC)c2cc(C)c3nsnc3c2-c2c(F)c3c(c(F)c21)-c1c(cc(C)c2nsnc12)C3(CCCCCC)CCCCCC
• InChI: InChI=1S/C46H60F2N4S2/c1-7-11-15-19-23-45(24-20-16-12-8-2)31-27-29(5)41-43(51-53-49-41)33(31)35-37(45)39(47)36-34-32(28-30(6)42-44(34)52-54-50-42)46(38(36)40(35)48,25-21-17-13-9-3)26-22-18-14-10-4/h27-28H,7-26H2,1-6H3
• InChIKey: SJFNHBNAGYLAGJ-UHFFFAOYSA-N
• XLogP: 15.01
• TPSA: 51.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 20
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.14
LogP ≤ 5	15.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,15-difluoro-13,13,26,26-tetrahexyl-10,23-dimethyl-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1,3(14),4(12),5,8,10,15,17(25),18,21,23-undecaene?

The IUPAC name of 2,15-difluoro-13,13,26,26-tetrahexyl-10,23-dimethyl-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1,3(14),4(12),5,8,10,15,17(25),18,21,23-undecaene (CID 176857146) is 2,15-difluoro-13,13,26,26-tetrahexyl-10,23-dimethyl-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1,3(14),4(12),5,8,10,15,17(25),18,21,23-undecaene.

What is the SMILES notation for 2,15-difluoro-13,13,26,26-tetrahexyl-10,23-dimethyl-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1,3(14),4(12),5,8,10,15,17(25),18,21,23-undecaene?

The canonical SMILES for 2,15-difluoro-13,13,26,26-tetrahexyl-10,23-dimethyl-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1,3(14),4(12),5,8,10,15,17(25),18,21,23-undecaene is CCCCCCC1(CCCCCC)c2cc(C)c3nsnc3c2-c2c(F)c3c(c(F)c21)-c1c(cc(C)c2nsnc12)C3(CCCCCC)CCCCCC.

What is the InChIKey of 2,15-difluoro-13,13,26,26-tetrahexyl-10,23-dimethyl-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1,3(14),4(12),5,8,10,15,17(25),18,21,23-undecaene?

The InChIKey is SJFNHBNAGYLAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H60F2N4S2/c1-7-11-15-19-23-45(24-20-16-12-8-2)31-27-29(5)41-43(51-53-49-41)33(31)35-37(45)39(47)36-34-32(28-30(6)42-44(34)52-54-50-42)46(38(36)40(35)48,25-21-17-13-9-3)26-22-18-14-10-4/h27-28H,7-26H2,1-6H3.

What are the key properties of 2,15-difluoro-13,13,26,26-tetrahexyl-10,23-dimethyl-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1,3(14),4(12),5,8,10,15,17(25),18,21,23-undecaene?

2,15-difluoro-13,13,26,26-tetrahexyl-10,23-dimethyl-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1,3(14),4(12),5,8,10,15,17(25),18,21,23-undecaene has a molecular weight of 771.14 g/mol, XLogP of 15.01, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,15-difluoro-13,13,26,26-tetrahexyl-10,23-dimethyl-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1,3(14),4(12),5,8,10,15,17(25),18,21,23-undecaene is sourced from PubChem (CID 176857146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).