6,7-dichloro-5-[5-(7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-2,3-bis(3-octoxyphenyl)-8-thiophen-2-ylquinoxaline

C69H84Cl2N2O2S4 — CID 122204517

IUPAC6,7-dichloro-5-[5-(7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-2,3-bis(3-octoxyphenyl)-8-thiophen-2-ylquinoxaline
SMILESCCCCCCCCOc1cccc(-c2nc3c(-c4cccs4)c(Cl)c(Cl)c(-c4ccc(-c5cc6c(s5)-c5sccc5C6(CCCCCCCC)CCCCCCCC)s4)c3nc2-c2cccc(OCCCCCCCC)c2)c1
InChIInChI=1S/C69H84Cl2N2O2S4/c1-5-9-13-17-21-25-40-69(41-26-22-18-14-10-6-2)53-39-45-77-67(53)68-54(69)48-58(79-68)55-37-38-57(78-55)60-62(71)61(70)59(56-36-31-44-76-56)65-66(60)73-64(50-33-30-35-52(47-50)75-43-28-24-20-16-12-8-4)63(72-65)49-32-29-34-51(46-49)74-42-27-23-19-15-11-7-3/h29-39,44-48H,5-28,40-43H2,1-4H3
InChIKeyMDKFVCNUFCZRIN-UHFFFAOYSA-N
MW1172.62 g/mol
LogP24.76
Rot. Bonds35

About 6,7-dichloro-5-[5-(7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-2,3-bis(3-octoxyphenyl)-8-thiophen-2-ylquinoxaline

6,7-dichloro-5-[5-(7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-2,3-bis(3-octoxyphenyl)-8-thiophen-2-ylquinoxaline (PubChem CID 122204517) has the molecular formula C69H84Cl2N2O2S4 and a molecular weight of 1172.62 g/mol. Its IUPAC name is 6,7-dichloro-5-[5-(7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-2,3-bis(3-octoxyphenyl)-8-thiophen-2-ylquinoxaline.

Molecular Properties

Compound Name6,7-dichloro-5-[5-(7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-2,3-bis(3-octoxyphenyl)-8-thiophen-2-ylquinoxaline
PubChem CID122204517
Molecular FormulaC69H84Cl2N2O2S4
Molecular Weight1172.62 g/mol
Exact Mass1170.48
IUPAC Name6,7-dichloro-5-[5-(7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-2,3-bis(3-octoxyphenyl)-8-thiophen-2-ylquinoxaline
SMILESCCCCCCCCOc1cccc(-c2nc3c(-c4cccs4)c(Cl)c(Cl)c(-c4ccc(-c5cc6c(s5)-c5sccc5C6(CCCCCCCC)CCCCCCCC)s4)c3nc2-c2cccc(OCCCCCCCC)c2)c1
InChIInChI=1S/C69H84Cl2N2O2S4/c1-5-9-13-17-21-25-40-69(41-26-22-18-14-10-6-2)53-39-45-77-67(53)68-54(69)48-58(79-68)55-37-38-57(78-55)60-62(71)61(70)59(56-36-31-44-76-56)65-66(60)73-64(50-33-30-35-52(47-50)75-43-28-24-20-16-12-8-4)63(72-65)49-32-29-34-51(46-49)74-42-27-23-19-15-11-7-3/h29-39,44-48H,5-28,40-43H2,1-4H3
InChIKeyMDKFVCNUFCZRIN-UHFFFAOYSA-N
XLogP24.76
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds35
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001172.62
LogP ≤ 524.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6,7-dichloro-5-[5-(7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-2,3-bis(3-octoxyphenyl)-8-thiophen-2-ylquinoxaline with MolForge

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Related Compounds

6,7-dichloro-5,8-bis(9,9-dioctylfluoren-2-yl)-2,3-bis(3-octoxyphenyl)quinoxaline
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2,3-bis(3-hexoxyphenyl)-5-thiophen-2-yl-6,7-dihydroquinoxaline
CID 141377390
2-(9,9-dihexyl-7-thiophen-2-ylfluoren-2-yl)-5-(4-methoxyphenyl)thiophene
CID 137380529
2-(4-octoxyphenyl)-5-[7-[5-[5-[7-[5-[5-[7-[5-(4-octoxyphenyl)thiophen-2-yl]-9,9-dioctylfluoren-2-yl]thiophen-2-yl]thiophen-2-yl]-9,9-dioctylfluoren-2-yl]thiophen-2-yl]thiophen-2-yl]-9,9-dioctylfluoren-2-yl]thiophene
CID 102048532
5-[5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]-2,3-bis[4-(2-ethylhexoxy)phenyl]-7-thiophen-2-ylthieno[3,4-b]pyrazine
CID 102165525
2-(6-decoxynaphthalen-2-yl)-5-(5-phenylthiophen-2-yl)thiophene
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4-[5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]-9-[5-[7-[5-[4-[5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]-6,7-diphenyl-[1,2,5]thiadiazolo[3,4-g]quinoxalin-9-yl]thiophen-2-yl]-9,9-dioctylfluoren-2-yl]thiophen-2-yl]-6,7-diphenyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline
CID 101390581
6,7-dichloro-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxaline;6,7-difluoro-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-2,3-bis(4-methylphenyl)-8-(5-methylthiophen-2-yl)quinoxaline;6,7-difluoro-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxaline;7-methyl-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-diphenyl-6-(trifluoromethyl)quinoxaline
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5,9-bis(5-bromothiophen-2-yl)-7-(2-ethylhexyl)-2,3-bis(3-octoxyphenyl)pyrrolo[3,4-g]quinoxaline-6,8-dione
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2-(7-methyl-9,9-dioctylfluoren-2-yl)-5-(4-octoxyphenyl)thiophene
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4-[3-decoxy-5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]-7-(3-decoxythiophen-2-yl)-2,1,3-benzothiadiazole
CID 101422873

Frequently Asked Questions

What is the IUPAC name of 6,7-dichloro-5-[5-(7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-2,3-bis(3-octoxyphenyl)-8-thiophen-2-ylquinoxaline?
The IUPAC name of 6,7-dichloro-5-[5-(7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-2,3-bis(3-octoxyphenyl)-8-thiophen-2-ylquinoxaline (CID 122204517) is 6,7-dichloro-5-[5-(7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-2,3-bis(3-octoxyphenyl)-8-thiophen-2-ylquinoxaline.
What is the SMILES notation for 6,7-dichloro-5-[5-(7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-2,3-bis(3-octoxyphenyl)-8-thiophen-2-ylquinoxaline?
The canonical SMILES for 6,7-dichloro-5-[5-(7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-2,3-bis(3-octoxyphenyl)-8-thiophen-2-ylquinoxaline is CCCCCCCCOc1cccc(-c2nc3c(-c4cccs4)c(Cl)c(Cl)c(-c4ccc(-c5cc6c(s5)-c5sccc5C6(CCCCCCCC)CCCCCCCC)s4)c3nc2-c2cccc(OCCCCCCCC)c2)c1.
What is the InChIKey of 6,7-dichloro-5-[5-(7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-2,3-bis(3-octoxyphenyl)-8-thiophen-2-ylquinoxaline?
The InChIKey is MDKFVCNUFCZRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H84Cl2N2O2S4/c1-5-9-13-17-21-25-40-69(41-26-22-18-14-10-6-2)53-39-45-77-67(53)68-54(69)48-58(79-68)55-37-38-57(78-55)60-62(71)61(70)59(56-36-31-44-76-56)65-66(60)73-64(50-33-30-35-52(47-50)75-43-28-24-20-16-12-8-4)63(72-65)49-32-29-34-51(46-49)74-42-27-23-19-15-11-7-3/h29-39,44-48H,5-28,40-43H2,1-4H3.
What are the key properties of 6,7-dichloro-5-[5-(7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-2,3-bis(3-octoxyphenyl)-8-thiophen-2-ylquinoxaline?
6,7-dichloro-5-[5-(7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-2,3-bis(3-octoxyphenyl)-8-thiophen-2-ylquinoxaline has a molecular weight of 1172.62 g/mol, XLogP of 24.76, 35 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dichloro-5-[5-(7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-2,3-bis(3-octoxyphenyl)-8-thiophen-2-ylquinoxaline is sourced from PubChem (CID 122204517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).