3,27-bis(2-ethylhexyl)-8-[2-(2-methoxyethoxy)ethoxy]-22-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-dicarbaldehyde

C52H70N4O5S5 — CID 172638380

About 3,27-bis(2-ethylhexyl)-8-[2-(2-methoxyethoxy)ethoxy]-22-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-dicarbaldehyde

3,27-bis(2-ethylhexyl)-8-[2-(2-methoxyethoxy)ethoxy]-22-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-dicarbaldehyde (PubChem CID 172638380) has the molecular formula C52H70N4O5S5 and a molecular weight of 991.49 g/mol. Its IUPAC name is 3,27-bis(2-ethylhexyl)-8-[2-(2-methoxyethoxy)ethoxy]-22-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-dicarbaldehyde.

Molecular Properties

• Compound Name: 3,27-bis(2-ethylhexyl)-8-[2-(2-methoxyethoxy)ethoxy]-22-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-dicarbaldehyde
• PubChem CID: 172638380
• Molecular Formula: C52H70N4O5S5
• Molecular Weight: 991.49 g/mol
• Exact Mass: 990.39
• IUPAC Name: 3,27-bis(2-ethylhexyl)-8-[2-(2-methoxyethoxy)ethoxy]-22-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-dicarbaldehyde
• SMILES: CCCCCCCCCCCc1c(C=O)sc2c1sc1c3c4nsnc4c4c5sc6c(OCCOCCOC)c(C=O)sc6c5n(CC(CC)CCCC)c4c3n(CC(CC)CCCC)c21
• InChI: InChI=1S/C52H70N4O5S5/c1-7-12-15-16-17-18-19-20-21-24-35-36(31-57)62-50-44-48(64-47(35)50)38-40-41(54-66-53-40)39-43(42(38)55(44)29-33(10-4)22-13-8-2)56(30-34(11-5)23-14-9-3)45-49(39)65-52-46(37(32-58)63-51(45)52)61-28-27-60-26-25-59-6/h31-34H,7-30H2,1-6H3
• InChIKey: UFPDJBRFLUEJKH-UHFFFAOYSA-N
• XLogP: 16.63
• TPSA: 97.47 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 31
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	991.49
LogP ≤ 5	16.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,27-bis(2-ethylhexyl)-8-[2-(2-methoxyethoxy)ethoxy]-22-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-dicarbaldehyde?

The IUPAC name of 3,27-bis(2-ethylhexyl)-8-[2-(2-methoxyethoxy)ethoxy]-22-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-dicarbaldehyde (CID 172638380) is 3,27-bis(2-ethylhexyl)-8-[2-(2-methoxyethoxy)ethoxy]-22-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-dicarbaldehyde.

What is the SMILES notation for 3,27-bis(2-ethylhexyl)-8-[2-(2-methoxyethoxy)ethoxy]-22-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-dicarbaldehyde?

The canonical SMILES for 3,27-bis(2-ethylhexyl)-8-[2-(2-methoxyethoxy)ethoxy]-22-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-dicarbaldehyde is CCCCCCCCCCCc1c(C=O)sc2c1sc1c3c4nsnc4c4c5sc6c(OCCOCCOC)c(C=O)sc6c5n(CC(CC)CCCC)c4c3n(CC(CC)CCCC)c21.

What is the InChIKey of 3,27-bis(2-ethylhexyl)-8-[2-(2-methoxyethoxy)ethoxy]-22-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-dicarbaldehyde?

The InChIKey is UFPDJBRFLUEJKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H70N4O5S5/c1-7-12-15-16-17-18-19-20-21-24-35-36(31-57)62-50-44-48(64-47(35)50)38-40-41(54-66-53-40)39-43(42(38)55(44)29-33(10-4)22-13-8-2)56(30-34(11-5)23-14-9-3)45-49(39)65-52-46(37(32-58)63-51(45)52)61-28-27-60-26-25-59-6/h31-34H,7-30H2,1-6H3.

What are the key properties of 3,27-bis(2-ethylhexyl)-8-[2-(2-methoxyethoxy)ethoxy]-22-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-dicarbaldehyde?

3,27-bis(2-ethylhexyl)-8-[2-(2-methoxyethoxy)ethoxy]-22-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-dicarbaldehyde has a molecular weight of 991.49 g/mol, XLogP of 16.63, 31 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3,27-bis(2-ethylhexyl)-8-[2-(2-methoxyethoxy)ethoxy]-22-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-dicarbaldehyde is sourced from PubChem (CID 172638380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).