3,21-bis(2-hexyldecyl)-18-methoxy-5,19-di(undecyl)-7,17-dithia-12-selena-3,11,13,21-tetrazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),5,10,13,16(20),18-octaene-6-carbaldehyde

C70H116N4O2S2Se — CID 162457257

IUPAC3,21-bis(2-hexyldecyl)-18-methoxy-5,19-di(undecyl)-7,17-dithia-12-selena-3,11,13,21-tetrazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),5,10,13,16(20),18-octaene-6-carbaldehyde
SMILESCCCCCCCCCCCc1c(C=O)sc2c3c4n[se]nc4c4c5sc(OC)c(CCCCCCCCCCC)c5n(CC(CCCCCC)CCCCCCCC)c4c3n(CC(CCCCCC)CCCCCCCC)c12
InChIInChI=1S/C70H116N4O2S2Se/c1-8-14-20-26-30-32-34-38-44-50-57-59(54-75)77-68-60-62-63(72-79-71-62)61-67(66(60)73(64(57)68)52-55(46-40-24-18-12-5)48-42-36-28-22-16-10-3)74(53-56(47-41-25-19-13-6)49-43-37-29-23-17-11-4)65-58(70(76-7)78-69(61)65)51-45-39-35-33-31-27-21-15-9-2/h54-56H,8-53H2,1-7H3
InChIKeyCHVYEBULXNDLEQ-UHFFFAOYSA-N
MW1188.82 g/mol
LogP23.67
Rot. Bonds50

About 3,21-bis(2-hexyldecyl)-18-methoxy-5,19-di(undecyl)-7,17-dithia-12-selena-3,11,13,21-tetrazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),5,10,13,16(20),18-octaene-6-carbaldehyde

3,21-bis(2-hexyldecyl)-18-methoxy-5,19-di(undecyl)-7,17-dithia-12-selena-3,11,13,21-tetrazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),5,10,13,16(20),18-octaene-6-carbaldehyde (PubChem CID 162457257) has the molecular formula C70H116N4O2S2Se and a molecular weight of 1188.82 g/mol. Its IUPAC name is 3,21-bis(2-hexyldecyl)-18-methoxy-5,19-di(undecyl)-7,17-dithia-12-selena-3,11,13,21-tetrazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),5,10,13,16(20),18-octaene-6-carbaldehyde.

Molecular Properties

Compound Name3,21-bis(2-hexyldecyl)-18-methoxy-5,19-di(undecyl)-7,17-dithia-12-selena-3,11,13,21-tetrazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),5,10,13,16(20),18-octaene-6-carbaldehyde
PubChem CID162457257
Molecular FormulaC70H116N4O2S2Se
Molecular Weight1188.82 g/mol
Exact Mass1188.77
IUPAC Name3,21-bis(2-hexyldecyl)-18-methoxy-5,19-di(undecyl)-7,17-dithia-12-selena-3,11,13,21-tetrazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),5,10,13,16(20),18-octaene-6-carbaldehyde
SMILESCCCCCCCCCCCc1c(C=O)sc2c3c4n[se]nc4c4c5sc(OC)c(CCCCCCCCCCC)c5n(CC(CCCCCC)CCCCCCCC)c4c3n(CC(CCCCCC)CCCCCCCC)c12
InChIInChI=1S/C70H116N4O2S2Se/c1-8-14-20-26-30-32-34-38-44-50-57-59(54-75)77-68-60-62-63(72-79-71-62)61-67(66(60)73(64(57)68)52-55(46-40-24-18-12-5)48-42-36-28-22-16-10-3)74(53-56(47-41-25-19-13-6)49-43-37-29-23-17-11-4)65-58(70(76-7)78-69(61)65)51-45-39-35-33-31-27-21-15-9-2/h54-56H,8-53H2,1-7H3
InChIKeyCHVYEBULXNDLEQ-UHFFFAOYSA-N
XLogP23.67
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds50
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001188.82
LogP ≤ 523.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3,21-bis(2-hexyldecyl)-18-methoxy-5,19-di(undecyl)-7,17-dithia-12-selena-3,11,13,21-tetrazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),5,10,13,16(20),18-octaene-6-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,21-bis(2-hexyldecyl)-18-methoxy-5,19-di(undecyl)-7,17-dithia-12-selena-3,11,13,21-tetrazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),5,10,13,16(20),18-octaene-6-carbaldehyde?
The IUPAC name of 3,21-bis(2-hexyldecyl)-18-methoxy-5,19-di(undecyl)-7,17-dithia-12-selena-3,11,13,21-tetrazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),5,10,13,16(20),18-octaene-6-carbaldehyde (CID 162457257) is 3,21-bis(2-hexyldecyl)-18-methoxy-5,19-di(undecyl)-7,17-dithia-12-selena-3,11,13,21-tetrazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),5,10,13,16(20),18-octaene-6-carbaldehyde.
What is the SMILES notation for 3,21-bis(2-hexyldecyl)-18-methoxy-5,19-di(undecyl)-7,17-dithia-12-selena-3,11,13,21-tetrazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),5,10,13,16(20),18-octaene-6-carbaldehyde?
The canonical SMILES for 3,21-bis(2-hexyldecyl)-18-methoxy-5,19-di(undecyl)-7,17-dithia-12-selena-3,11,13,21-tetrazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),5,10,13,16(20),18-octaene-6-carbaldehyde is CCCCCCCCCCCc1c(C=O)sc2c3c4n[se]nc4c4c5sc(OC)c(CCCCCCCCCCC)c5n(CC(CCCCCC)CCCCCCCC)c4c3n(CC(CCCCCC)CCCCCCCC)c12.
What is the InChIKey of 3,21-bis(2-hexyldecyl)-18-methoxy-5,19-di(undecyl)-7,17-dithia-12-selena-3,11,13,21-tetrazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),5,10,13,16(20),18-octaene-6-carbaldehyde?
The InChIKey is CHVYEBULXNDLEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H116N4O2S2Se/c1-8-14-20-26-30-32-34-38-44-50-57-59(54-75)77-68-60-62-63(72-79-71-62)61-67(66(60)73(64(57)68)52-55(46-40-24-18-12-5)48-42-36-28-22-16-10-3)74(53-56(47-41-25-19-13-6)49-43-37-29-23-17-11-4)65-58(70(76-7)78-69(61)65)51-45-39-35-33-31-27-21-15-9-2/h54-56H,8-53H2,1-7H3.
What are the key properties of 3,21-bis(2-hexyldecyl)-18-methoxy-5,19-di(undecyl)-7,17-dithia-12-selena-3,11,13,21-tetrazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),5,10,13,16(20),18-octaene-6-carbaldehyde?
3,21-bis(2-hexyldecyl)-18-methoxy-5,19-di(undecyl)-7,17-dithia-12-selena-3,11,13,21-tetrazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),5,10,13,16(20),18-octaene-6-carbaldehyde has a molecular weight of 1188.82 g/mol, XLogP of 23.67, 50 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,21-bis(2-hexyldecyl)-18-methoxy-5,19-di(undecyl)-7,17-dithia-12-selena-3,11,13,21-tetrazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),5,10,13,16(20),18-octaene-6-carbaldehyde is sourced from PubChem (CID 162457257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).