7,23-dibromo-3,27-bis(2-butyloctyl)-8,22-di(undecyl)-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaene

C64H96Br2N4S5 — CID 156780051

About 7,23-dibromo-3,27-bis(2-butyloctyl)-8,22-di(undecyl)-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaene

7,23-dibromo-3,27-bis(2-butyloctyl)-8,22-di(undecyl)-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaene (PubChem CID 156780051) has the molecular formula C64H96Br2N4S5 and a molecular weight of 1241.64 g/mol. Its IUPAC name is 7,23-dibromo-3,27-bis(2-butyloctyl)-8,22-di(undecyl)-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaene.

Molecular Properties

• Compound Name: 7,23-dibromo-3,27-bis(2-butyloctyl)-8,22-di(undecyl)-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaene
• PubChem CID: 156780051
• Molecular Formula: C64H96Br2N4S5
• Molecular Weight: 1241.64 g/mol
• Exact Mass: 1238.46
• IUPAC Name: 7,23-dibromo-3,27-bis(2-butyloctyl)-8,22-di(undecyl)-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaene
• SMILES: CCCCCCCCCCCc1c(Br)sc2c1sc1c3c4nsnc4c4c5sc6c(CCCCCCCCCCC)c(Br)sc6c5n(CC(CCCC)CCCCCC)c4c3n(CC(CCCC)CCCCCC)c21
• InChI: InChI=1S/C64H96Br2N4S5/c1-7-13-19-23-25-27-29-31-35-41-47-57-61(73-63(47)65)55-59(71-57)49-51-52(68-75-67-51)50-54(53(49)69(55)43-45(37-17-11-5)39-33-21-15-9-3)70(44-46(38-18-12-6)40-34-22-16-10-4)56-60(50)72-58-48(64(66)74-62(56)58)42-36-32-30-28-26-24-20-14-8-2/h45-46H,7-44H2,1-6H3
• InChIKey: FTTRZKQYWKIFRI-UHFFFAOYSA-N
• XLogP: 25.68
• TPSA: 35.64 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 40
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1241.64
LogP ≤ 5	25.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7,23-dibromo-3,27-bis(2-butyloctyl)-8,22-di(undecyl)-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaene?

The IUPAC name of 7,23-dibromo-3,27-bis(2-butyloctyl)-8,22-di(undecyl)-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaene (CID 156780051) is 7,23-dibromo-3,27-bis(2-butyloctyl)-8,22-di(undecyl)-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaene.

What is the SMILES notation for 7,23-dibromo-3,27-bis(2-butyloctyl)-8,22-di(undecyl)-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaene?

The canonical SMILES for 7,23-dibromo-3,27-bis(2-butyloctyl)-8,22-di(undecyl)-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaene is CCCCCCCCCCCc1c(Br)sc2c1sc1c3c4nsnc4c4c5sc6c(CCCCCCCCCCC)c(Br)sc6c5n(CC(CCCC)CCCCCC)c4c3n(CC(CCCC)CCCCCC)c21.

What is the InChIKey of 7,23-dibromo-3,27-bis(2-butyloctyl)-8,22-di(undecyl)-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaene?

The InChIKey is FTTRZKQYWKIFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H96Br2N4S5/c1-7-13-19-23-25-27-29-31-35-41-47-57-61(73-63(47)65)55-59(71-57)49-51-52(68-75-67-51)50-54(53(49)69(55)43-45(37-17-11-5)39-33-21-15-9-3)70(44-46(38-18-12-6)40-34-22-16-10-4)56-60(50)72-58-48(64(66)74-62(56)58)42-36-32-30-28-26-24-20-14-8-2/h45-46H,7-44H2,1-6H3.

What are the key properties of 7,23-dibromo-3,27-bis(2-butyloctyl)-8,22-di(undecyl)-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaene?

7,23-dibromo-3,27-bis(2-butyloctyl)-8,22-di(undecyl)-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaene has a molecular weight of 1241.64 g/mol, XLogP of 25.68, 40 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7,23-dibromo-3,27-bis(2-butyloctyl)-8,22-di(undecyl)-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaene is sourced from PubChem (CID 156780051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).