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

C46H58N4O8S5 — CID 172638379

About 3,27-bis(2-ethylhexyl)-8,22-bis[2-(2-methoxyethoxy)ethoxy]-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)-8,22-bis[2-(2-methoxyethoxy)ethoxy]-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 172638379) has the molecular formula C46H58N4O8S5 and a molecular weight of 955.32 g/mol. Its IUPAC name is 3,27-bis(2-ethylhexyl)-8,22-bis[2-(2-methoxyethoxy)ethoxy]-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)-8,22-bis[2-(2-methoxyethoxy)ethoxy]-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: 172638379
• Molecular Formula: C46H58N4O8S5
• Molecular Weight: 955.32 g/mol
• Exact Mass: 954.29
• IUPAC Name: 3,27-bis(2-ethylhexyl)-8,22-bis[2-(2-methoxyethoxy)ethoxy]-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: CCCCC(CC)Cn1c2c3sc(C=O)c(OCCOCCOC)c3sc2c2c3nsnc3c3c4sc5c(OCCOCCOC)c(C=O)sc5c4n(CC(CC)CCCC)c3c21
• InChI: InChI=1S/C46H58N4O8S5/c1-7-11-13-27(9-3)23-49-35-31(41-37(49)43-45(61-41)39(29(25-51)59-43)57-21-19-55-17-15-53-5)33-34(48-63-47-33)32-36(35)50(24-28(10-4)14-12-8-2)38-42(32)62-46-40(30(26-52)60-44(38)46)58-22-20-56-18-16-54-6/h25-28H,7-24H2,1-6H3
• InChIKey: LCEKNFXFCADPAK-UHFFFAOYSA-N
• XLogP: 12.60
• TPSA: 125.16 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 28
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	955.32
LogP ≤ 5	12.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

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)-8,22-bis[2-(2-methoxyethoxy)ethoxy]-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)-8,22-bis[2-(2-methoxyethoxy)ethoxy]-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 172638379) is 3,27-bis(2-ethylhexyl)-8,22-bis[2-(2-methoxyethoxy)ethoxy]-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)-8,22-bis[2-(2-methoxyethoxy)ethoxy]-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)-8,22-bis[2-(2-methoxyethoxy)ethoxy]-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 CCCCC(CC)Cn1c2c3sc(C=O)c(OCCOCCOC)c3sc2c2c3nsnc3c3c4sc5c(OCCOCCOC)c(C=O)sc5c4n(CC(CC)CCCC)c3c21.

What is the InChIKey of 3,27-bis(2-ethylhexyl)-8,22-bis[2-(2-methoxyethoxy)ethoxy]-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 LCEKNFXFCADPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H58N4O8S5/c1-7-11-13-27(9-3)23-49-35-31(41-37(49)43-45(61-41)39(29(25-51)59-43)57-21-19-55-17-15-53-5)33-34(48-63-47-33)32-36(35)50(24-28(10-4)14-12-8-2)38-42(32)62-46-40(30(26-52)60-44(38)46)58-22-20-56-18-16-54-6/h25-28H,7-24H2,1-6H3.

What are the key properties of 3,27-bis(2-ethylhexyl)-8,22-bis[2-(2-methoxyethoxy)ethoxy]-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)-8,22-bis[2-(2-methoxyethoxy)ethoxy]-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 955.32 g/mol, XLogP of 12.60, 28 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3,27-bis(2-ethylhexyl)-8,22-bis[2-(2-methoxyethoxy)ethoxy]-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 172638379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).