2,15-difluoro-13,13,26,26-tetrahexadecyl-10,23-diiodo-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

C84H134F2I2N4S2 — CID 176857687

About 2,15-difluoro-13,13,26,26-tetrahexadecyl-10,23-diiodo-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-tetrahexadecyl-10,23-diiodo-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 176857687) has the molecular formula C84H134F2I2N4S2 and a molecular weight of 1555.96 g/mol. Its IUPAC name is 2,15-difluoro-13,13,26,26-tetrahexadecyl-10,23-diiodo-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-tetrahexadecyl-10,23-diiodo-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: 176857687
• Molecular Formula: C84H134F2I2N4S2
• Molecular Weight: 1555.96 g/mol
• Exact Mass: 1554.81
• IUPAC Name: 2,15-difluoro-13,13,26,26-tetrahexadecyl-10,23-diiodo-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: CCCCCCCCCCCCCCCCC1(CCCCCCCCCCCCCCCC)c2cc(I)c3nsnc3c2-c2c(F)c3c(c(F)c21)-c1c(cc(I)c2nsnc12)C3(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C84H134F2I2N4S2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-83(62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)67-65-69(87)79-81(91-93-89-79)71(67)73-75(83)77(85)74-72-68(66-70(88)80-82(72)92-94-90-80)84(76(74)78(73)86,63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h65-66H,5-64H2,1-4H3
• InChIKey: MPYYEOKMHXROBN-UHFFFAOYSA-N
• XLogP: 31.20
• TPSA: 51.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 60
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1555.96
LogP ≤ 5	31.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,15-difluoro-13,13,26,26-tetrahexadecyl-10,23-diiodo-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-tetrahexadecyl-10,23-diiodo-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 176857687) is 2,15-difluoro-13,13,26,26-tetrahexadecyl-10,23-diiodo-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-tetrahexadecyl-10,23-diiodo-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-tetrahexadecyl-10,23-diiodo-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 CCCCCCCCCCCCCCCCC1(CCCCCCCCCCCCCCCC)c2cc(I)c3nsnc3c2-c2c(F)c3c(c(F)c21)-c1c(cc(I)c2nsnc12)C3(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC.

What is the InChIKey of 2,15-difluoro-13,13,26,26-tetrahexadecyl-10,23-diiodo-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 MPYYEOKMHXROBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H134F2I2N4S2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-83(62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)67-65-69(87)79-81(91-93-89-79)71(67)73-75(83)77(85)74-72-68(66-70(88)80-82(72)92-94-90-80)84(76(74)78(73)86,63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h65-66H,5-64H2,1-4H3.

What are the key properties of 2,15-difluoro-13,13,26,26-tetrahexadecyl-10,23-diiodo-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-tetrahexadecyl-10,23-diiodo-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 1555.96 g/mol, XLogP of 31.20, 60 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-tetrahexadecyl-10,23-diiodo-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 176857687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).