4-(7-dodecyl-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

C82H123N5O2S3 — CID 162474121

IUPAC4-(7-dodecyl-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
SMILESCCCCCCCCCCCCn1c2cc(C)sc2c2sc(-c3c4nsnc4c(C)c4nc(-c5ccc(OCC(CCCCCCCC)CCCCCCCCCC)cc5)c(-c5ccc(OCC(CCCCCCCC)CCCCCCCCCC)cc5)nc34)cc21
InChIInChI=1S/C82H123N5O2S3/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/h50-57,59-60,65-66H,8-49,58,61-62H2,1-7H3
InChIKeyHSZLAWXFXJBBOP-UHFFFAOYSA-N
MW1307.12 g/mol
LogP27.96
Rot. Bonds52

About 4-(7-dodecyl-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-dodecyl-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 162474121) has the molecular formula C82H123N5O2S3 and a molecular weight of 1307.12 g/mol. Its IUPAC name is 4-(7-dodecyl-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 Name4-(7-dodecyl-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 CID162474121
Molecular FormulaC82H123N5O2S3
Molecular Weight1307.12 g/mol
Exact Mass1305.88
IUPAC Name4-(7-dodecyl-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
SMILESCCCCCCCCCCCCn1c2cc(C)sc2c2sc(-c3c4nsnc4c(C)c4nc(-c5ccc(OCC(CCCCCCCC)CCCCCCCCCC)cc5)c(-c5ccc(OCC(CCCCCCCC)CCCCCCCCCC)cc5)nc34)cc21
InChIInChI=1S/C82H123N5O2S3/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/h50-57,59-60,65-66H,8-49,58,61-62H2,1-7H3
InChIKeyHSZLAWXFXJBBOP-UHFFFAOYSA-N
XLogP27.96
TPSA74.95 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds52
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001307.12
LogP ≤ 527.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-(7-dodecyl-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 with MolForge

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Related Compounds

4,9-Bis[5-[4-(1,1-difluorobutoxy)phenyl]thiophen-2-yl]-6,7-diethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline
CID 122679979
4,9-Bis[5-[4-(1,1-difluorobutoxy)phenyl]thiophen-2-yl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline
CID 122679993
4-[5-[4-(1,1-Difluorobutoxy)phenyl]thiophen-2-yl]-9-[5-[4-(1,1-difluoroethoxy)phenyl]thiophen-2-yl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline
CID 134536202
4,9-Bis[5-[4-(1,1-difluoroethoxy)phenyl]thiophen-2-yl]-6,7-diethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline
CID 145181986
4,9-Bis[5-[4-(1,1-difluoroethoxy)phenyl]thiophen-2-yl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline
CID 145182014
5,10-Bis[bis(4-hexoxyphenyl)methyl]-3,8-difluoro-2,7-bis[4-hexyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]indolo[3,2-b]indole
CID 163404650
5,10-Bis[bis(4-hexoxyphenyl)methyl]-3,8-difluoro-2,7-bis[4-hexyl-5-(5-hexylthiophen-2-yl)thiophen-2-yl]indolo[3,2-b]indole
CID 163404655
5,10-Bis[bis(4-hexoxyphenyl)methyl]-3,8-difluoro-2,7-bis(3-hexyl-5-thiophen-2-ylthiophen-2-yl)indolo[3,2-b]indole
CID 163404660
5,10-Bis[bis(4-hexoxyphenyl)methyl]-3,8-difluoro-2,7-bis(4-hexyl-5-thiophen-2-ylthiophen-2-yl)indolo[3,2-b]indole
CID 163404668
5,10-Bis[bis(4-hexoxyphenyl)methyl]-2,7-bis[3-(2-ethylhexyl)-5-thiophen-2-ylthiophen-2-yl]-3,8-difluoroindolo[3,2-b]indole
CID 163404679
5,10-Bis[bis(4-hexoxyphenyl)methyl]-2,7-bis[4-(2-ethylhexyl)-5-(5-hexylthiophen-2-yl)thiophen-2-yl]-3,8-difluoroindolo[3,2-b]indole
CID 163404687
5,10-Bis[bis(4-hexoxyphenyl)methyl]-2,7-bis[4-(2-ethylhexyl)-5-(5-methylthiophen-2-yl)thiophen-2-yl]-3,8-difluoroindolo[3,2-b]indole
CID 163404691

Frequently Asked Questions

What is the IUPAC name of 4-(7-dodecyl-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-dodecyl-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 162474121) is 4-(7-dodecyl-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-dodecyl-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-dodecyl-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 CCCCCCCCCCCCn1c2cc(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-dodecyl-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 HSZLAWXFXJBBOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H123N5O2S3/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/h50-57,59-60,65-66H,8-49,58,61-62H2,1-7H3.
What are the key properties of 4-(7-dodecyl-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-dodecyl-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 1307.12 g/mol, XLogP of 27.96, 52 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-dodecyl-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 162474121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).