10,23-dibromo-2,15-difluoro-13,13,26,26-tetra(pentadecyl)-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

C80H126Br2F2N4S2 — CID 176857105

About 10,23-dibromo-2,15-difluoro-13,13,26,26-tetra(pentadecyl)-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

10,23-dibromo-2,15-difluoro-13,13,26,26-tetra(pentadecyl)-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 176857105) has the molecular formula C80H126Br2F2N4S2 and a molecular weight of 1405.85 g/mol. Its IUPAC name is 10,23-dibromo-2,15-difluoro-13,13,26,26-tetra(pentadecyl)-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: 10,23-dibromo-2,15-difluoro-13,13,26,26-tetra(pentadecyl)-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: 176857105
• Molecular Formula: C80H126Br2F2N4S2
• Molecular Weight: 1405.85 g/mol
• Exact Mass: 1402.78
• IUPAC Name: 10,23-dibromo-2,15-difluoro-13,13,26,26-tetra(pentadecyl)-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: CCCCCCCCCCCCCCCC1(CCCCCCCCCCCCCCC)c2cc(Br)c3nsnc3c2-c2c(F)c3c(c(F)c21)-c1c(cc(Br)c2nsnc12)C3(CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C80H126Br2F2N4S2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-79(58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)63-61-65(81)75-77(87-89-85-75)67(63)69-71(79)73(83)70-68-64(62-66(82)76-78(68)88-90-86-76)80(72(70)74(69)84,59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h61-62H,5-60H2,1-4H3
• InChIKey: DMROZTSRALYMOF-UHFFFAOYSA-N
• XLogP: 29.96
• TPSA: 51.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 56
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1405.85
LogP ≤ 5	29.96
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 10,23-dibromo-2,15-difluoro-13,13,26,26-tetra(pentadecyl)-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 10,23-dibromo-2,15-difluoro-13,13,26,26-tetra(pentadecyl)-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 176857105) is 10,23-dibromo-2,15-difluoro-13,13,26,26-tetra(pentadecyl)-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 10,23-dibromo-2,15-difluoro-13,13,26,26-tetra(pentadecyl)-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 10,23-dibromo-2,15-difluoro-13,13,26,26-tetra(pentadecyl)-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 CCCCCCCCCCCCCCCC1(CCCCCCCCCCCCCCC)c2cc(Br)c3nsnc3c2-c2c(F)c3c(c(F)c21)-c1c(cc(Br)c2nsnc12)C3(CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC.

What is the InChIKey of 10,23-dibromo-2,15-difluoro-13,13,26,26-tetra(pentadecyl)-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 DMROZTSRALYMOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H126Br2F2N4S2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-79(58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)63-61-65(81)75-77(87-89-85-75)67(63)69-71(79)73(83)70-68-64(62-66(82)76-78(68)88-90-86-76)80(72(70)74(69)84,59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h61-62H,5-60H2,1-4H3.

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

10,23-dibromo-2,15-difluoro-13,13,26,26-tetra(pentadecyl)-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 1405.85 g/mol, XLogP of 29.96, 56 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 10,23-dibromo-2,15-difluoro-13,13,26,26-tetra(pentadecyl)-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 176857105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).