3,27-bis(2-ethylhexyl)-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-dicarbaldehyde

C58H82N4O2S5 — CID 139594095

IUPAC3,27-bis(2-ethylhexyl)-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-dicarbaldehyde
SMILESCCCCCCCCCCCc1c(C=O)sc2c1sc1c3c4nsnc4c4c5sc6c(CCCCCCCCCCC)c(C=O)sc6c5n(CC(CC)CCCC)c4c3n(CC(CC)CCCC)c21
InChIInChI=1S/C58H82N4O2S5/c1-7-13-17-19-21-23-25-27-29-33-41-43(37-63)65-57-51-55(67-53(41)57)45-47-48(60-69-59-47)46-50(49(45)61(51)35-39(11-5)31-15-9-3)62(36-40(12-6)32-16-10-4)52-56(46)68-54-42(44(38-64)66-58(52)54)34-30-28-26-24-22-20-18-14-8-2/h37-40H,7-36H2,1-6H3
InChIKeyQSBHLTYFYHPIFC-UHFFFAOYSA-N
MW1027.65 g/mol
LogP20.66
Rot. Bonds34

About 3,27-bis(2-ethylhexyl)-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-dicarbaldehyde

3,27-bis(2-ethylhexyl)-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-dicarbaldehyde (PubChem CID 139594095) has the molecular formula C58H82N4O2S5 and a molecular weight of 1027.65 g/mol. Its IUPAC name is 3,27-bis(2-ethylhexyl)-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-dicarbaldehyde.

Molecular Properties

Compound Name3,27-bis(2-ethylhexyl)-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-dicarbaldehyde
PubChem CID139594095
Molecular FormulaC58H82N4O2S5
Molecular Weight1027.65 g/mol
Exact Mass1026.50
IUPAC Name3,27-bis(2-ethylhexyl)-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-dicarbaldehyde
SMILESCCCCCCCCCCCc1c(C=O)sc2c1sc1c3c4nsnc4c4c5sc6c(CCCCCCCCCCC)c(C=O)sc6c5n(CC(CC)CCCC)c4c3n(CC(CC)CCCC)c21
InChIInChI=1S/C58H82N4O2S5/c1-7-13-17-19-21-23-25-27-29-33-41-43(37-63)65-57-51-55(67-53(41)57)45-47-48(60-69-59-47)46-50(49(45)61(51)35-39(11-5)31-15-9-3)62(36-40(12-6)32-16-10-4)52-56(46)68-54-42(44(38-64)66-58(52)54)34-30-28-26-24-22-20-18-14-8-2/h37-40H,7-36H2,1-6H3
InChIKeyQSBHLTYFYHPIFC-UHFFFAOYSA-N
XLogP20.66
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds34
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001027.65
LogP ≤ 520.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3,27-bis(2-ethylhexyl)-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-dicarbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,27-bis(2-ethylhexyl)-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-dicarbaldehyde?
The IUPAC name of 3,27-bis(2-ethylhexyl)-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-dicarbaldehyde (CID 139594095) is 3,27-bis(2-ethylhexyl)-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-dicarbaldehyde.
What is the SMILES notation for 3,27-bis(2-ethylhexyl)-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-dicarbaldehyde?
The canonical SMILES for 3,27-bis(2-ethylhexyl)-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-dicarbaldehyde is CCCCCCCCCCCc1c(C=O)sc2c1sc1c3c4nsnc4c4c5sc6c(CCCCCCCCCCC)c(C=O)sc6c5n(CC(CC)CCCC)c4c3n(CC(CC)CCCC)c21.
What is the InChIKey of 3,27-bis(2-ethylhexyl)-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-dicarbaldehyde?
The InChIKey is QSBHLTYFYHPIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H82N4O2S5/c1-7-13-17-19-21-23-25-27-29-33-41-43(37-63)65-57-51-55(67-53(41)57)45-47-48(60-69-59-47)46-50(49(45)61(51)35-39(11-5)31-15-9-3)62(36-40(12-6)32-16-10-4)52-56(46)68-54-42(44(38-64)66-58(52)54)34-30-28-26-24-22-20-18-14-8-2/h37-40H,7-36H2,1-6H3.
What are the key properties of 3,27-bis(2-ethylhexyl)-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-dicarbaldehyde?
3,27-bis(2-ethylhexyl)-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-dicarbaldehyde has a molecular weight of 1027.65 g/mol, XLogP of 20.66, 34 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3,27-bis(2-ethylhexyl)-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-dicarbaldehyde is sourced from PubChem (CID 139594095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).