4-(7-dodeca-1,3,5,7,9,11-hexaynyl-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-9-methyl-6,7-bis[4-(2-octyldodecoxy)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline

C82H99N5O2S3 — CID 162474134

About 4-(7-dodeca-1,3,5,7,9,11-hexaynyl-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-9-methyl-6,7-bis[4-(2-octyldodecoxy)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline

4-(7-dodeca-1,3,5,7,9,11-hexaynyl-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-9-methyl-6,7-bis[4-(2-octyldodecoxy)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline (PubChem CID 162474134) has the molecular formula C82H99N5O2S3 and a molecular weight of 1282.93 g/mol. Its IUPAC name is 4-(7-dodeca-1,3,5,7,9,11-hexaynyl-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-9-methyl-6,7-bis[4-(2-octyldodecoxy)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline.

Molecular Properties

• Compound Name: 4-(7-dodeca-1,3,5,7,9,11-hexaynyl-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-9-methyl-6,7-bis[4-(2-octyldodecoxy)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline
• PubChem CID: 162474134
• Molecular Formula: C82H99N5O2S3
• Molecular Weight: 1282.93 g/mol
• Exact Mass: 1281.70
• IUPAC Name: 4-(7-dodeca-1,3,5,7,9,11-hexaynyl-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-9-methyl-6,7-bis[4-(2-octyldodecoxy)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline
• SMILES: C#CC#CC#CC#CC#CC#Cn1c2cc(C)sc2c2sc(-c3c4nsnc4c(C)c4nc(-c5ccc(OCC(CCCCCCCC)CCCCCCCCCC)cc5)c(-c5ccc(OCC(CCCCCCCC)CCCCCCCCCC)cc5)nc34)cc21
• InChI: InChI=1S/C82H99N5O2S3/c1-8-13-18-23-28-31-32-35-40-45-58-87-71-59-63(6)90-81(71)82-72(87)60-73(91-82)74-79-75(64(7)76-80(74)86-92-85-76)83-77(67-50-54-69(55-51-67)88-61-65(46-41-36-26-21-16-11-4)48-43-38-33-29-24-19-14-9-2)78(84-79)68-52-56-70(57-53-68)89-62-66(47-42-37-27-22-17-12-5)49-44-39-34-30-25-20-15-10-3/h1,50-57,59-60,65-66H,9-12,14-17,19-22,24-27,29-30,33-34,36-39,41-44,46-49,61-62H2,2-7H3
• InChIKey: CXZGXYFPSRKDBU-UHFFFAOYSA-N
• XLogP: 23.49
• TPSA: 74.95 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 41
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1282.93
LogP ≤ 5	23.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(7-dodeca-1,3,5,7,9,11-hexaynyl-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-9-methyl-6,7-bis[4-(2-octyldodecoxy)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline?

The IUPAC name of 4-(7-dodeca-1,3,5,7,9,11-hexaynyl-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-9-methyl-6,7-bis[4-(2-octyldodecoxy)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline (CID 162474134) is 4-(7-dodeca-1,3,5,7,9,11-hexaynyl-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-9-methyl-6,7-bis[4-(2-octyldodecoxy)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline.

What is the SMILES notation for 4-(7-dodeca-1,3,5,7,9,11-hexaynyl-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-9-methyl-6,7-bis[4-(2-octyldodecoxy)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline?

The canonical SMILES for 4-(7-dodeca-1,3,5,7,9,11-hexaynyl-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-9-methyl-6,7-bis[4-(2-octyldodecoxy)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline is C#CC#CC#CC#CC#CC#Cn1c2cc(C)sc2c2sc(-c3c4nsnc4c(C)c4nc(-c5ccc(OCC(CCCCCCCC)CCCCCCCCCC)cc5)c(-c5ccc(OCC(CCCCCCCC)CCCCCCCCCC)cc5)nc34)cc21.

What is the InChIKey of 4-(7-dodeca-1,3,5,7,9,11-hexaynyl-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-9-methyl-6,7-bis[4-(2-octyldodecoxy)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline?

The InChIKey is CXZGXYFPSRKDBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H99N5O2S3/c1-8-13-18-23-28-31-32-35-40-45-58-87-71-59-63(6)90-81(71)82-72(87)60-73(91-82)74-79-75(64(7)76-80(74)86-92-85-76)83-77(67-50-54-69(55-51-67)88-61-65(46-41-36-26-21-16-11-4)48-43-38-33-29-24-19-14-9-2)78(84-79)68-52-56-70(57-53-68)89-62-66(47-42-37-27-22-17-12-5)49-44-39-34-30-25-20-15-10-3/h1,50-57,59-60,65-66H,9-12,14-17,19-22,24-27,29-30,33-34,36-39,41-44,46-49,61-62H2,2-7H3.

What are the key properties of 4-(7-dodeca-1,3,5,7,9,11-hexaynyl-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-9-methyl-6,7-bis[4-(2-octyldodecoxy)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline?

4-(7-dodeca-1,3,5,7,9,11-hexaynyl-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-9-methyl-6,7-bis[4-(2-octyldodecoxy)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline has a molecular weight of 1282.93 g/mol, XLogP of 23.49, 41 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(7-dodeca-1,3,5,7,9,11-hexaynyl-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-9-methyl-6,7-bis[4-(2-octyldodecoxy)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline is sourced from PubChem (CID 162474134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).