4-[5-(10-methyl-7-phenyl-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

C84H107N5O2S5 — CID 162474122

IUPAC4-[5-(10-methyl-7-phenyl-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
SMILESCCCCCCCCCCC(CCCCCCCC)COc1ccc(-c2nc3c(-c4ccc(C)s4)c4nsnc4c(-c4ccc(-c5cc6c(s5)c5sc(C)cc5n6-c5ccccc5)s4)c3nc2-c2ccc(OCC(CCCCCCCC)CCCCCCCCCC)cc2)cc1
InChIInChI=1S/C84H107N5O2S5/c1-7-11-15-19-23-25-29-34-40-62(38-32-27-21-17-13-9-3)58-90-67-49-45-64(46-50-67)77-78(65-47-51-68(52-48-65)91-59-63(39-33-28-22-18-14-10-4)41-35-30-26-24-20-16-12-8-2)86-80-76(82-81(87-96-88-82)75(79(80)85-77)72-53-44-60(5)92-72)73-55-54-71(94-73)74-57-70-84(95-74)83-69(56-61(6)93-83)89(70)66-42-36-31-37-43-66/h31,36-37,42-57,62-63H,7-30,32-35,38-41,58-59H2,1-6H3
InChIKeyZZDWJRJRHMNDHU-UHFFFAOYSA-N
MW1379.15 g/mol
LogP28.48
Rot. Bonds44

About 4-[5-(10-methyl-7-phenyl-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-(10-methyl-7-phenyl-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 162474122) has the molecular formula C84H107N5O2S5 and a molecular weight of 1379.15 g/mol. Its IUPAC name is 4-[5-(10-methyl-7-phenyl-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 Name4-[5-(10-methyl-7-phenyl-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 CID162474122
Molecular FormulaC84H107N5O2S5
Molecular Weight1379.15 g/mol
Exact Mass1377.70
IUPAC Name4-[5-(10-methyl-7-phenyl-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
SMILESCCCCCCCCCCC(CCCCCCCC)COc1ccc(-c2nc3c(-c4ccc(C)s4)c4nsnc4c(-c4ccc(-c5cc6c(s5)c5sc(C)cc5n6-c5ccccc5)s4)c3nc2-c2ccc(OCC(CCCCCCCC)CCCCCCCCCC)cc2)cc1
InChIInChI=1S/C84H107N5O2S5/c1-7-11-15-19-23-25-29-34-40-62(38-32-27-21-17-13-9-3)58-90-67-49-45-64(46-50-67)77-78(65-47-51-68(52-48-65)91-59-63(39-33-28-22-18-14-10-4)41-35-30-26-24-20-16-12-8-2)86-80-76(82-81(87-96-88-82)75(79(80)85-77)72-53-44-60(5)92-72)73-55-54-71(94-73)74-57-70-84(95-74)83-69(56-61(6)93-83)89(70)66-42-36-31-37-43-66/h31,36-37,42-57,62-63H,7-30,32-35,38-41,58-59H2,1-6H3
InChIKeyZZDWJRJRHMNDHU-UHFFFAOYSA-N
XLogP28.48
TPSA74.95 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds44
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001379.15
LogP ≤ 528.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-[5-(10-methyl-7-phenyl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(10-methyl-7-phenyl-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-(10-methyl-7-phenyl-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 162474122) is 4-[5-(10-methyl-7-phenyl-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-(10-methyl-7-phenyl-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-(10-methyl-7-phenyl-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 CCCCCCCCCCC(CCCCCCCC)COc1ccc(-c2nc3c(-c4ccc(C)s4)c4nsnc4c(-c4ccc(-c5cc6c(s5)c5sc(C)cc5n6-c5ccccc5)s4)c3nc2-c2ccc(OCC(CCCCCCCC)CCCCCCCCCC)cc2)cc1.
What is the InChIKey of 4-[5-(10-methyl-7-phenyl-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 ZZDWJRJRHMNDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H107N5O2S5/c1-7-11-15-19-23-25-29-34-40-62(38-32-27-21-17-13-9-3)58-90-67-49-45-64(46-50-67)77-78(65-47-51-68(52-48-65)91-59-63(39-33-28-22-18-14-10-4)41-35-30-26-24-20-16-12-8-2)86-80-76(82-81(87-96-88-82)75(79(80)85-77)72-53-44-60(5)92-72)73-55-54-71(94-73)74-57-70-84(95-74)83-69(56-61(6)93-83)89(70)66-42-36-31-37-43-66/h31,36-37,42-57,62-63H,7-30,32-35,38-41,58-59H2,1-6H3.
What are the key properties of 4-[5-(10-methyl-7-phenyl-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-(10-methyl-7-phenyl-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 1379.15 g/mol, XLogP of 28.48, 44 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(10-methyl-7-phenyl-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 162474122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).