4-[5-(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)thiophen-2-yl]-9-(5-methylthiophen-2-yl)-6,7-bis[4-(2-octyldodecoxy)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline

C90H103N5O2S5 — CID 162474126

About 4-[5-(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)thiophen-2-yl]-9-(5-methylthiophen-2-yl)-6,7-bis[4-(2-octyldodecoxy)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline

4-[5-(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)thiophen-2-yl]-9-(5-methylthiophen-2-yl)-6,7-bis[4-(2-octyldodecoxy)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline (PubChem CID 162474126) has the molecular formula C90H103N5O2S5 and a molecular weight of 1447.18 g/mol. Its IUPAC name is 4-[5-(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)thiophen-2-yl]-9-(5-methylthiophen-2-yl)-6,7-bis[4-(2-octyldodecoxy)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline.

Molecular Properties

• Compound Name: 4-[5-(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)thiophen-2-yl]-9-(5-methylthiophen-2-yl)-6,7-bis[4-(2-octyldodecoxy)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline
• PubChem CID: 162474126
• Molecular Formula: C90H103N5O2S5
• Molecular Weight: 1447.18 g/mol
• Exact Mass: 1445.67
• IUPAC Name: 4-[5-(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)thiophen-2-yl]-9-(5-methylthiophen-2-yl)-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(-c3ccc(-c4c5nsnc5c(-c5ccc(C)s5)c5nc(-c6ccc(OCC(CCCCCCCC)CCCCCCCCCC)cc6)c(-c6ccc(OCC(CCCCCCCC)CCCCCCCCCC)cc6)nc45)s3)cc21
• InChI: InChI=1S/C90H103N5O2S5/c1-8-13-18-23-28-31-32-35-40-45-62-95-75-63-68(7)99-89(75)90-76(95)64-80(101-90)77-60-61-79(100-77)82-86-85(81(78-59-50-67(6)98-78)87-88(82)94-102-93-87)91-83(71-51-55-73(56-52-71)96-65-69(46-41-36-26-21-16-11-4)48-43-38-33-29-24-19-14-9-2)84(92-86)72-53-57-74(58-54-72)97-66-70(47-42-37-27-22-17-12-5)49-44-39-34-30-25-20-15-10-3/h1,50-61,63-64,69-70H,9-12,14-17,19-22,24-27,29-30,33-34,36-39,41-44,46-49,65-66H2,2-7H3
• InChIKey: NCMMHGPPGJXULX-UHFFFAOYSA-N
• XLogP: 26.95
• TPSA: 74.95 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 43
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1447.18
LogP ≤ 5	26.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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-[5-(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)thiophen-2-yl]-9-(5-methylthiophen-2-yl)-6,7-bis[4-(2-octyldodecoxy)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline?

The IUPAC name of 4-[5-(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)thiophen-2-yl]-9-(5-methylthiophen-2-yl)-6,7-bis[4-(2-octyldodecoxy)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline (CID 162474126) is 4-[5-(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)thiophen-2-yl]-9-(5-methylthiophen-2-yl)-6,7-bis[4-(2-octyldodecoxy)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline.

What is the SMILES notation for 4-[5-(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)thiophen-2-yl]-9-(5-methylthiophen-2-yl)-6,7-bis[4-(2-octyldodecoxy)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline?

The canonical SMILES for 4-[5-(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)thiophen-2-yl]-9-(5-methylthiophen-2-yl)-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(-c3ccc(-c4c5nsnc5c(-c5ccc(C)s5)c5nc(-c6ccc(OCC(CCCCCCCC)CCCCCCCCCC)cc6)c(-c6ccc(OCC(CCCCCCCC)CCCCCCCCCC)cc6)nc45)s3)cc21.

What is the InChIKey of 4-[5-(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)thiophen-2-yl]-9-(5-methylthiophen-2-yl)-6,7-bis[4-(2-octyldodecoxy)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline?

The InChIKey is NCMMHGPPGJXULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H103N5O2S5/c1-8-13-18-23-28-31-32-35-40-45-62-95-75-63-68(7)99-89(75)90-76(95)64-80(101-90)77-60-61-79(100-77)82-86-85(81(78-59-50-67(6)98-78)87-88(82)94-102-93-87)91-83(71-51-55-73(56-52-71)96-65-69(46-41-36-26-21-16-11-4)48-43-38-33-29-24-19-14-9-2)84(92-86)72-53-57-74(58-54-72)97-66-70(47-42-37-27-22-17-12-5)49-44-39-34-30-25-20-15-10-3/h1,50-61,63-64,69-70H,9-12,14-17,19-22,24-27,29-30,33-34,36-39,41-44,46-49,65-66H2,2-7H3.

What are the key properties of 4-[5-(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)thiophen-2-yl]-9-(5-methylthiophen-2-yl)-6,7-bis[4-(2-octyldodecoxy)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline?

4-[5-(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)thiophen-2-yl]-9-(5-methylthiophen-2-yl)-6,7-bis[4-(2-octyldodecoxy)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline has a molecular weight of 1447.18 g/mol, XLogP of 26.95, 43 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(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)thiophen-2-yl]-9-(5-methylthiophen-2-yl)-6,7-bis[4-(2-octyldodecoxy)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline is sourced from PubChem (CID 162474126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).