13,13,26,26-tetrakis-decyl-2,15-difluoro-10,23-diiodo-7,20-dioxa-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

C60H86F2I2N4O2 — CID 176857089

About 13,13,26,26-tetrakis-decyl-2,15-difluoro-10,23-diiodo-7,20-dioxa-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

13,13,26,26-tetrakis-decyl-2,15-difluoro-10,23-diiodo-7,20-dioxa-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 176857089) has the molecular formula C60H86F2I2N4O2 and a molecular weight of 1187.18 g/mol. Its IUPAC name is 13,13,26,26-tetrakis-decyl-2,15-difluoro-10,23-diiodo-7,20-dioxa-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: 13,13,26,26-tetrakis-decyl-2,15-difluoro-10,23-diiodo-7,20-dioxa-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: 176857089
• Molecular Formula: C60H86F2I2N4O2
• Molecular Weight: 1187.18 g/mol
• Exact Mass: 1186.48
• IUPAC Name: 13,13,26,26-tetrakis-decyl-2,15-difluoro-10,23-diiodo-7,20-dioxa-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: CCCCCCCCCCC1(CCCCCCCCCC)c2cc(I)c3nonc3c2-c2c(F)c3c(c(F)c21)-c1c(cc(I)c2nonc12)C3(CCCCCCCCCC)CCCCCCCCCC
• InChI: InChI=1S/C60H86F2I2N4O2/c1-5-9-13-17-21-25-29-33-37-59(38-34-30-26-22-18-14-10-6-2)43-41-45(63)55-57(67-69-65-55)47(43)49-51(59)53(61)50-48-44(42-46(64)56-58(48)68-70-66-56)60(52(50)54(49)62,39-35-31-27-23-19-15-11-7-3)40-36-32-28-24-20-16-12-8-4/h41-42H,5-40H2,1-4H3
• InChIKey: PUUPXJPKMPZGOP-UHFFFAOYSA-N
• XLogP: 20.90
• TPSA: 77.84 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 36
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1187.18
LogP ≤ 5	20.90
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 13,13,26,26-tetrakis-decyl-2,15-difluoro-10,23-diiodo-7,20-dioxa-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 13,13,26,26-tetrakis-decyl-2,15-difluoro-10,23-diiodo-7,20-dioxa-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 176857089) is 13,13,26,26-tetrakis-decyl-2,15-difluoro-10,23-diiodo-7,20-dioxa-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 13,13,26,26-tetrakis-decyl-2,15-difluoro-10,23-diiodo-7,20-dioxa-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 13,13,26,26-tetrakis-decyl-2,15-difluoro-10,23-diiodo-7,20-dioxa-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 CCCCCCCCCCC1(CCCCCCCCCC)c2cc(I)c3nonc3c2-c2c(F)c3c(c(F)c21)-c1c(cc(I)c2nonc12)C3(CCCCCCCCCC)CCCCCCCCCC.

What is the InChIKey of 13,13,26,26-tetrakis-decyl-2,15-difluoro-10,23-diiodo-7,20-dioxa-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 PUUPXJPKMPZGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H86F2I2N4O2/c1-5-9-13-17-21-25-29-33-37-59(38-34-30-26-22-18-14-10-6-2)43-41-45(63)55-57(67-69-65-55)47(43)49-51(59)53(61)50-48-44(42-46(64)56-58(48)68-70-66-56)60(52(50)54(49)62,39-35-31-27-23-19-15-11-7-3)40-36-32-28-24-20-16-12-8-4/h41-42H,5-40H2,1-4H3.

What are the key properties of 13,13,26,26-tetrakis-decyl-2,15-difluoro-10,23-diiodo-7,20-dioxa-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?

13,13,26,26-tetrakis-decyl-2,15-difluoro-10,23-diiodo-7,20-dioxa-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 1187.18 g/mol, XLogP of 20.90, 36 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 13,13,26,26-tetrakis-decyl-2,15-difluoro-10,23-diiodo-7,20-dioxa-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 176857089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).