3,27-bis(2-ethylhexyl)-8,22-dimethyl-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

C38H42N4O2S5 — CID 146552257

IUPAC3,27-bis(2-ethylhexyl)-8,22-dimethyl-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
SMILESCCCCC(CC)Cn1c2c3sc(C=O)c(C)c3sc2c2c3nsnc3c3c4sc5c(C)c(C=O)sc5c4n(CC(CC)CCCC)c3c21
InChIInChI=1S/C38H42N4O2S5/c1-7-11-13-21(9-3)15-41-29-25(35-31(41)37-33(47-35)19(5)23(17-43)45-37)27-28(40-49-39-27)26-30(29)42(16-22(10-4)14-12-8-2)32-36(26)48-34-20(6)24(18-44)46-38(32)34/h17-18,21-22H,7-16H2,1-6H3
InChIKeyACDJQNBZNLMZNO-UHFFFAOYSA-N
MW747.11 g/mol
LogP13.13
Rot. Bonds14

About 3,27-bis(2-ethylhexyl)-8,22-dimethyl-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-dimethyl-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 146552257) has the molecular formula C38H42N4O2S5 and a molecular weight of 747.11 g/mol. Its IUPAC name is 3,27-bis(2-ethylhexyl)-8,22-dimethyl-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-dimethyl-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 CID146552257
Molecular FormulaC38H42N4O2S5
Molecular Weight747.11 g/mol
Exact Mass746.19
IUPAC Name3,27-bis(2-ethylhexyl)-8,22-dimethyl-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
SMILESCCCCC(CC)Cn1c2c3sc(C=O)c(C)c3sc2c2c3nsnc3c3c4sc5c(C)c(C=O)sc5c4n(CC(CC)CCCC)c3c21
InChIInChI=1S/C38H42N4O2S5/c1-7-11-13-21(9-3)15-41-29-25(35-31(41)37-33(47-35)19(5)23(17-43)45-37)27-28(40-49-39-27)26-30(29)42(16-22(10-4)14-12-8-2)32-36(26)48-34-20(6)24(18-44)46-38(32)34/h17-18,21-22H,7-16H2,1-6H3
InChIKeyACDJQNBZNLMZNO-UHFFFAOYSA-N
XLogP13.13
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500747.11
LogP ≤ 513.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3,27-bis(2-ethylhexyl)-8,22-dimethyl-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-dimethyl-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-dimethyl-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 146552257) is 3,27-bis(2-ethylhexyl)-8,22-dimethyl-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-dimethyl-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-dimethyl-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(C)c3sc2c2c3nsnc3c3c4sc5c(C)c(C=O)sc5c4n(CC(CC)CCCC)c3c21.
What is the InChIKey of 3,27-bis(2-ethylhexyl)-8,22-dimethyl-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 ACDJQNBZNLMZNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42N4O2S5/c1-7-11-13-21(9-3)15-41-29-25(35-31(41)37-33(47-35)19(5)23(17-43)45-37)27-28(40-49-39-27)26-30(29)42(16-22(10-4)14-12-8-2)32-36(26)48-34-20(6)24(18-44)46-38(32)34/h17-18,21-22H,7-16H2,1-6H3.
What are the key properties of 3,27-bis(2-ethylhexyl)-8,22-dimethyl-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-dimethyl-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 747.11 g/mol, XLogP of 13.13, 14 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-dimethyl-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 146552257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).