2,15-difluoro-10,23-diiodo-13,13,26,26-tetra(tetradecyl)-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

C76H118F2I2N4O2 — CID 176857343

About 2,15-difluoro-10,23-diiodo-13,13,26,26-tetra(tetradecyl)-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

2,15-difluoro-10,23-diiodo-13,13,26,26-tetra(tetradecyl)-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 176857343) has the molecular formula C76H118F2I2N4O2 and a molecular weight of 1411.61 g/mol. Its IUPAC name is 2,15-difluoro-10,23-diiodo-13,13,26,26-tetra(tetradecyl)-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: 2,15-difluoro-10,23-diiodo-13,13,26,26-tetra(tetradecyl)-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: 176857343
• Molecular Formula: C76H118F2I2N4O2
• Molecular Weight: 1411.61 g/mol
• Exact Mass: 1410.73
• IUPAC Name: 2,15-difluoro-10,23-diiodo-13,13,26,26-tetra(tetradecyl)-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: CCCCCCCCCCCCCCC1(CCCCCCCCCCCCCC)c2cc(I)c3nonc3c2-c2c(F)c3c(c(F)c21)-c1c(cc(I)c2nonc12)C3(CCCCCCCCCCCCCC)CCCCCCCCCCCCCC
• InChI: InChI=1S/C76H118F2I2N4O2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-75(54-50-46-42-38-34-30-26-22-18-14-10-6-2)59-57-61(79)71-73(83-85-81-71)63(59)65-67(75)69(77)66-64-60(58-62(80)72-74(64)84-86-82-72)76(68(66)70(65)78,55-51-47-43-39-35-31-27-23-19-15-11-7-3)56-52-48-44-40-36-32-28-24-20-16-12-8-4/h57-58H,5-56H2,1-4H3
• InChIKey: CROPXYUUAZCPDY-UHFFFAOYSA-N
• XLogP: 27.14
• TPSA: 77.84 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 52
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1411.61
LogP ≤ 5	27.14
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-10,23-diiodo-13,13,26,26-tetra(tetradecyl)-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 2,15-difluoro-10,23-diiodo-13,13,26,26-tetra(tetradecyl)-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 176857343) is 2,15-difluoro-10,23-diiodo-13,13,26,26-tetra(tetradecyl)-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 2,15-difluoro-10,23-diiodo-13,13,26,26-tetra(tetradecyl)-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 2,15-difluoro-10,23-diiodo-13,13,26,26-tetra(tetradecyl)-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 CCCCCCCCCCCCCCC1(CCCCCCCCCCCCCC)c2cc(I)c3nonc3c2-c2c(F)c3c(c(F)c21)-c1c(cc(I)c2nonc12)C3(CCCCCCCCCCCCCC)CCCCCCCCCCCCCC.

What is the InChIKey of 2,15-difluoro-10,23-diiodo-13,13,26,26-tetra(tetradecyl)-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 CROPXYUUAZCPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H118F2I2N4O2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-75(54-50-46-42-38-34-30-26-22-18-14-10-6-2)59-57-61(79)71-73(83-85-81-71)63(59)65-67(75)69(77)66-64-60(58-62(80)72-74(64)84-86-82-72)76(68(66)70(65)78,55-51-47-43-39-35-31-27-23-19-15-11-7-3)56-52-48-44-40-36-32-28-24-20-16-12-8-4/h57-58H,5-56H2,1-4H3.

What are the key properties of 2,15-difluoro-10,23-diiodo-13,13,26,26-tetra(tetradecyl)-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?

2,15-difluoro-10,23-diiodo-13,13,26,26-tetra(tetradecyl)-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 1411.61 g/mol, XLogP of 27.14, 52 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,15-difluoro-10,23-diiodo-13,13,26,26-tetra(tetradecyl)-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 176857343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).