10-bromo-13,13,26,26-tetradodecyl-23-iodo-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaene

C68H104BrIN4S2 — CID 176857847

About 10-bromo-13,13,26,26-tetradodecyl-23-iodo-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaene

10-bromo-13,13,26,26-tetradodecyl-23-iodo-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaene (PubChem CID 176857847) has the molecular formula C68H104BrIN4S2 and a molecular weight of 1248.55 g/mol. Its IUPAC name is 10-bromo-13,13,26,26-tetradodecyl-23-iodo-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaene.

Molecular Properties

• Compound Name: 10-bromo-13,13,26,26-tetradodecyl-23-iodo-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaene
• PubChem CID: 176857847
• Molecular Formula: C68H104BrIN4S2
• Molecular Weight: 1248.55 g/mol
• Exact Mass: 1246.59
• IUPAC Name: 10-bromo-13,13,26,26-tetradodecyl-23-iodo-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaene
• SMILES: CCCCCCCCCCCCC1(CCCCCCCCCCCC)c2cc3c(cc2-c2c1cc(Br)c1nsnc21)C(CCCCCCCCCCCC)(CCCCCCCCCCCC)c1cc(I)c2nsnc2c1-3
• InChI: InChI=1S/C68H104BrIN4S2/c1-5-9-13-17-21-25-29-33-37-41-45-67(46-42-38-34-30-26-22-18-14-10-6-2)55-50-54-56(49-53(55)61-57(67)51-59(69)63-65(61)73-75-71-63)68(47-43-39-35-31-27-23-19-15-11-7-3,48-44-40-36-32-28-24-20-16-12-8-4)58-52-60(70)64-66(62(54)58)74-76-72-64/h49-52H,5-48H2,1-4H3
• InChIKey: UTGLPLCLNPQUIQ-UHFFFAOYSA-N
• XLogP: 24.84
• TPSA: 51.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 44
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1248.55
LogP ≤ 5	24.84
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 10-bromo-13,13,26,26-tetradodecyl-23-iodo-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaene?

The IUPAC name of 10-bromo-13,13,26,26-tetradodecyl-23-iodo-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaene (CID 176857847) is 10-bromo-13,13,26,26-tetradodecyl-23-iodo-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaene.

What is the SMILES notation for 10-bromo-13,13,26,26-tetradodecyl-23-iodo-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaene?

The canonical SMILES for 10-bromo-13,13,26,26-tetradodecyl-23-iodo-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaene is CCCCCCCCCCCCC1(CCCCCCCCCCCC)c2cc3c(cc2-c2c1cc(Br)c1nsnc21)C(CCCCCCCCCCCC)(CCCCCCCCCCCC)c1cc(I)c2nsnc2c1-3.

What is the InChIKey of 10-bromo-13,13,26,26-tetradodecyl-23-iodo-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaene?

The InChIKey is UTGLPLCLNPQUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H104BrIN4S2/c1-5-9-13-17-21-25-29-33-37-41-45-67(46-42-38-34-30-26-22-18-14-10-6-2)55-50-54-56(49-53(55)61-57(67)51-59(69)63-65(61)73-75-71-63)68(47-43-39-35-31-27-23-19-15-11-7-3,48-44-40-36-32-28-24-20-16-12-8-4)58-52-60(70)64-66(62(54)58)74-76-72-64/h49-52H,5-48H2,1-4H3.

What are the key properties of 10-bromo-13,13,26,26-tetradodecyl-23-iodo-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaene?

10-bromo-13,13,26,26-tetradodecyl-23-iodo-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaene has a molecular weight of 1248.55 g/mol, XLogP of 24.84, 44 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 10-bromo-13,13,26,26-tetradodecyl-23-iodo-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaene is sourced from PubChem (CID 176857847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).