5-[5-[5-[2,3-bis(4-dodecoxyphenyl)-8-[5-(5-methylthiophen-2-yl)thiophen-2-yl]quinoxalin-5-yl]thiophen-2-yl]thiophen-2-yl]-2-methylbenzonitrile

C69H77N3O2S4 — CID 59718121

IUPAC5-[5-[5-[2,3-bis(4-dodecoxyphenyl)-8-[5-(5-methylthiophen-2-yl)thiophen-2-yl]quinoxalin-5-yl]thiophen-2-yl]thiophen-2-yl]-2-methylbenzonitrile
SMILESCCCCCCCCCCCCOc1ccc(-c2nc3c(-c4ccc(-c5ccc(C)s5)s4)ccc(-c4ccc(-c5ccc(-c6ccc(C)c(C#N)c6)s5)s4)c3nc2-c2ccc(OCCCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C69H77N3O2S4/c1-5-7-9-11-13-15-17-19-21-23-45-73-55-32-28-51(29-33-55)66-67(52-30-34-56(35-31-52)74-46-24-22-20-18-16-14-12-10-8-6-2)72-69-58(37-36-57(68(69)71-66)60-40-43-63(77-60)62-38-26-50(4)75-62)61-41-44-65(78-61)64-42-39-59(76-64)53-27-25-49(3)54(47-53)48-70/h25-44,47H,5-24,45-46H2,1-4H3
InChIKeyNGENULYRKWVUCG-UHFFFAOYSA-N
MW1108.66 g/mol
LogP22.63
Rot. Bonds31

About 5-[5-[5-[2,3-bis(4-dodecoxyphenyl)-8-[5-(5-methylthiophen-2-yl)thiophen-2-yl]quinoxalin-5-yl]thiophen-2-yl]thiophen-2-yl]-2-methylbenzonitrile

5-[5-[5-[2,3-bis(4-dodecoxyphenyl)-8-[5-(5-methylthiophen-2-yl)thiophen-2-yl]quinoxalin-5-yl]thiophen-2-yl]thiophen-2-yl]-2-methylbenzonitrile (PubChem CID 59718121) has the molecular formula C69H77N3O2S4 and a molecular weight of 1108.66 g/mol. Its IUPAC name is 5-[5-[5-[2,3-bis(4-dodecoxyphenyl)-8-[5-(5-methylthiophen-2-yl)thiophen-2-yl]quinoxalin-5-yl]thiophen-2-yl]thiophen-2-yl]-2-methylbenzonitrile.

Molecular Properties

Compound Name5-[5-[5-[2,3-bis(4-dodecoxyphenyl)-8-[5-(5-methylthiophen-2-yl)thiophen-2-yl]quinoxalin-5-yl]thiophen-2-yl]thiophen-2-yl]-2-methylbenzonitrile
PubChem CID59718121
Molecular FormulaC69H77N3O2S4
Molecular Weight1108.66 g/mol
Exact Mass1107.49
IUPAC Name5-[5-[5-[2,3-bis(4-dodecoxyphenyl)-8-[5-(5-methylthiophen-2-yl)thiophen-2-yl]quinoxalin-5-yl]thiophen-2-yl]thiophen-2-yl]-2-methylbenzonitrile
SMILESCCCCCCCCCCCCOc1ccc(-c2nc3c(-c4ccc(-c5ccc(C)s5)s4)ccc(-c4ccc(-c5ccc(-c6ccc(C)c(C#N)c6)s5)s4)c3nc2-c2ccc(OCCCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C69H77N3O2S4/c1-5-7-9-11-13-15-17-19-21-23-45-73-55-32-28-51(29-33-55)66-67(52-30-34-56(35-31-52)74-46-24-22-20-18-16-14-12-10-8-6-2)72-69-58(37-36-57(68(69)71-66)60-40-43-63(77-60)62-38-26-50(4)75-62)61-41-44-65(78-61)64-42-39-59(76-64)53-27-25-49(3)54(47-53)48-70/h25-44,47H,5-24,45-46H2,1-4H3
InChIKeyNGENULYRKWVUCG-UHFFFAOYSA-N
XLogP22.63
TPSA68.03 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds31
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001108.66
LogP ≤ 522.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5-[5-[5-[2,3-bis(4-dodecoxyphenyl)-8-[5-(5-methylthiophen-2-yl)thiophen-2-yl]quinoxalin-5-yl]thiophen-2-yl]thiophen-2-yl]-2-methylbenzonitrile with MolForge

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Related Compounds

5,8-Bis(5-bromothiophen-2-yl)-2,3-bis(4-(octyloxy)phenyl)quinoxaline
CID 59718116
6,7-Difluoro-2,3-bis(4-methoxyphenyl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline
CID 58500549
5-[5-(2,5-Difluoro-4-methylphenyl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-bis(4-octoxyphenyl)quinoxaline
CID 59718117
5-[5-(2,5-Difluoro-4-methylphenyl)-4-hexylthiophen-2-yl]-2,3-bis(4-hexoxyphenyl)-8-(4-hexyl-5-methylthiophen-2-yl)quinoxaline
CID 59718120
2,3-Bis(4-hexoxyphenyl)-5-[5-(5-methyl-3-octylthiophen-2-yl)thiophen-2-yl]-8-[5-[3-octyl-5-(2,3,5,6-tetrafluoro-4-methylphenyl)thiophen-2-yl]thiophen-2-yl]quinoxaline
CID 59718123
5-(5-Methylthiophen-2-yl)-2,3-bis(4-octoxyphenyl)-8-[5-(2,3,5,6-tetrafluoro-4-methylphenyl)thiophen-2-yl]quinoxaline
CID 59718128
5,8-Bis(5-bromothiophen-2-yl)-6,7-difluoro-2,3-bis(4-octoxyphenyl)quinoxaline
CID 102131349
6,7-Difluoro-2,3-bis(4-octoxyphenyl)-5,8-dithiophen-2-ylquinoxaline
CID 142722003
6,7-Difluoro-2,3-bis(3-(hexyloxy)phenyl)-5,8-di(thiophen-2-yl)quinoxaline
CID 154704262
17,19-Di(dibenzothiophen-4-yl)-4,11-bis(2,4,6-trifluorophenoxy)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene
CID 155467215
5-[4,8-Bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-8-[5-[4-[5-[6,7-difluoro-8-methyl-3-(3-methylphenyl)-2-(3-octoxyphenyl)quinoxalin-5-yl]thiophen-2-yl]-2,5-difluorophenyl]thiophen-2-yl]-6,7-difluoro-2,3-bis(3-octoxyphenyl)quinoxaline
CID 158343941
6,7-Difluoro-2-(3-hexoxyphenyl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-3-(3-methylphenyl)-8-(5-methylthiophen-2-yl)quinoxaline
CID 158450989

Frequently Asked Questions

What is the IUPAC name of 5-[5-[5-[2,3-bis(4-dodecoxyphenyl)-8-[5-(5-methylthiophen-2-yl)thiophen-2-yl]quinoxalin-5-yl]thiophen-2-yl]thiophen-2-yl]-2-methylbenzonitrile?
The IUPAC name of 5-[5-[5-[2,3-bis(4-dodecoxyphenyl)-8-[5-(5-methylthiophen-2-yl)thiophen-2-yl]quinoxalin-5-yl]thiophen-2-yl]thiophen-2-yl]-2-methylbenzonitrile (CID 59718121) is 5-[5-[5-[2,3-bis(4-dodecoxyphenyl)-8-[5-(5-methylthiophen-2-yl)thiophen-2-yl]quinoxalin-5-yl]thiophen-2-yl]thiophen-2-yl]-2-methylbenzonitrile.
What is the SMILES notation for 5-[5-[5-[2,3-bis(4-dodecoxyphenyl)-8-[5-(5-methylthiophen-2-yl)thiophen-2-yl]quinoxalin-5-yl]thiophen-2-yl]thiophen-2-yl]-2-methylbenzonitrile?
The canonical SMILES for 5-[5-[5-[2,3-bis(4-dodecoxyphenyl)-8-[5-(5-methylthiophen-2-yl)thiophen-2-yl]quinoxalin-5-yl]thiophen-2-yl]thiophen-2-yl]-2-methylbenzonitrile is CCCCCCCCCCCCOc1ccc(-c2nc3c(-c4ccc(-c5ccc(C)s5)s4)ccc(-c4ccc(-c5ccc(-c6ccc(C)c(C#N)c6)s5)s4)c3nc2-c2ccc(OCCCCCCCCCCCC)cc2)cc1.
What is the InChIKey of 5-[5-[5-[2,3-bis(4-dodecoxyphenyl)-8-[5-(5-methylthiophen-2-yl)thiophen-2-yl]quinoxalin-5-yl]thiophen-2-yl]thiophen-2-yl]-2-methylbenzonitrile?
The InChIKey is NGENULYRKWVUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H77N3O2S4/c1-5-7-9-11-13-15-17-19-21-23-45-73-55-32-28-51(29-33-55)66-67(52-30-34-56(35-31-52)74-46-24-22-20-18-16-14-12-10-8-6-2)72-69-58(37-36-57(68(69)71-66)60-40-43-63(77-60)62-38-26-50(4)75-62)61-41-44-65(78-61)64-42-39-59(76-64)53-27-25-49(3)54(47-53)48-70/h25-44,47H,5-24,45-46H2,1-4H3.
What are the key properties of 5-[5-[5-[2,3-bis(4-dodecoxyphenyl)-8-[5-(5-methylthiophen-2-yl)thiophen-2-yl]quinoxalin-5-yl]thiophen-2-yl]thiophen-2-yl]-2-methylbenzonitrile?
5-[5-[5-[2,3-bis(4-dodecoxyphenyl)-8-[5-(5-methylthiophen-2-yl)thiophen-2-yl]quinoxalin-5-yl]thiophen-2-yl]thiophen-2-yl]-2-methylbenzonitrile has a molecular weight of 1108.66 g/mol, XLogP of 22.63, 31 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[5-[2,3-bis(4-dodecoxyphenyl)-8-[5-(5-methylthiophen-2-yl)thiophen-2-yl]quinoxalin-5-yl]thiophen-2-yl]thiophen-2-yl]-2-methylbenzonitrile is sourced from PubChem (CID 59718121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).