2-[2-[5-[2-(5-dodecylsulfanylthiophen-2-yl)ethynyl]thiophen-2-yl]ethynyl]-5-[2-[5-[2-(5-nitrothiophen-2-yl)ethynyl]thiophen-2-yl]ethynyl]thiophene

C40H35NO2S6 — CID 102178425

IUPAC2-[2-[5-[2-(5-dodecylsulfanylthiophen-2-yl)ethynyl]thiophen-2-yl]ethynyl]-5-[2-[5-[2-(5-nitrothiophen-2-yl)ethynyl]thiophen-2-yl]ethynyl]thiophene
SMILESCCCCCCCCCCCCSc1ccc(C#Cc2ccc(C#Cc3ccc(C#Cc4ccc(C#Cc5ccc([N+](=O)[O-])s5)s4)s3)s2)s1
InChIInChI=1S/C40H35NO2S6/c1-2-3-4-5-6-7-8-9-10-11-30-44-40-29-27-38(49-40)25-23-36-21-19-34(47-36)17-15-32-13-12-31(45-32)14-16-33-18-20-35(46-33)22-24-37-26-28-39(48-37)41(42)43/h12-13,18-21,26-29H,2-11,30H2,1H3
InChIKeyNCFQNVFKTGLEHC-UHFFFAOYSA-N
MW754.13 g/mol
LogP12.51
Rot. Bonds13

About 2-[2-[5-[2-(5-dodecylsulfanylthiophen-2-yl)ethynyl]thiophen-2-yl]ethynyl]-5-[2-[5-[2-(5-nitrothiophen-2-yl)ethynyl]thiophen-2-yl]ethynyl]thiophene

2-[2-[5-[2-(5-dodecylsulfanylthiophen-2-yl)ethynyl]thiophen-2-yl]ethynyl]-5-[2-[5-[2-(5-nitrothiophen-2-yl)ethynyl]thiophen-2-yl]ethynyl]thiophene (PubChem CID 102178425) has the molecular formula C40H35NO2S6 and a molecular weight of 754.13 g/mol. Its IUPAC name is 2-[2-[5-[2-(5-dodecylsulfanylthiophen-2-yl)ethynyl]thiophen-2-yl]ethynyl]-5-[2-[5-[2-(5-nitrothiophen-2-yl)ethynyl]thiophen-2-yl]ethynyl]thiophene.

Molecular Properties

Compound Name2-[2-[5-[2-(5-dodecylsulfanylthiophen-2-yl)ethynyl]thiophen-2-yl]ethynyl]-5-[2-[5-[2-(5-nitrothiophen-2-yl)ethynyl]thiophen-2-yl]ethynyl]thiophene
PubChem CID102178425
Molecular FormulaC40H35NO2S6
Molecular Weight754.13 g/mol
Exact Mass753.10
IUPAC Name2-[2-[5-[2-(5-dodecylsulfanylthiophen-2-yl)ethynyl]thiophen-2-yl]ethynyl]-5-[2-[5-[2-(5-nitrothiophen-2-yl)ethynyl]thiophen-2-yl]ethynyl]thiophene
SMILESCCCCCCCCCCCCSc1ccc(C#Cc2ccc(C#Cc3ccc(C#Cc4ccc(C#Cc5ccc([N+](=O)[O-])s5)s4)s3)s2)s1
InChIInChI=1S/C40H35NO2S6/c1-2-3-4-5-6-7-8-9-10-11-30-44-40-29-27-38(49-40)25-23-36-21-19-34(47-36)17-15-32-13-12-31(45-32)14-16-33-18-20-35(46-33)22-24-37-26-28-39(48-37)41(42)43/h12-13,18-21,26-29H,2-11,30H2,1H3
InChIKeyNCFQNVFKTGLEHC-UHFFFAOYSA-N
XLogP12.51
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.13
LogP ≤ 512.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[2-[5-[2-(5-dodecylsulfanylthiophen-2-yl)ethynyl]thiophen-2-yl]ethynyl]-5-[2-[5-[2-(5-nitrothiophen-2-yl)ethynyl]thiophen-2-yl]ethynyl]thiophene with MolForge

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Related Compounds

2-dodecyl-5-[2-(5-nitrothiophen-2-yl)ethynyl]thiophene
CID 5326130
2,5-bis(5-octylsulfanylthiophen-2-yl)thiophene
CID 71361773
2-hexylsulfanyl-5-[5-[5-[5-[5-(5-hexylsulfanylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 15187094
5-decylsulfanylthiophene-2-carbaldehyde
CID 10469146
1-(5-tetradecylsulfanylthiophen-2-yl)ethanone
CID 71390469
1-hexylsulfanyl-4-nitrobenzene
CID 13010697
1-dodecylsulfanyl-4-nitrobenzene
CID 13010698
2-(4-chlorobut-1-ynyl)-5-nitrothiophene
CID 170467535
2-decylsulfanyl-5-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(5-decylsulfanylthiophen-2-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]thiophene
CID 10440027
3-nitro-2-octylsulfanylpyridine
CID 174979790
1-[1-(5-nitrothiophen-2-yl)hex-1-en-2-yl]pyrrolidine
CID 71366725
1-(4-methylphenyl)-3-(5-nitrothiophen-2-yl)prop-2-yn-1-one
CID 15211026

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-[2-(5-dodecylsulfanylthiophen-2-yl)ethynyl]thiophen-2-yl]ethynyl]-5-[2-[5-[2-(5-nitrothiophen-2-yl)ethynyl]thiophen-2-yl]ethynyl]thiophene?
The IUPAC name of 2-[2-[5-[2-(5-dodecylsulfanylthiophen-2-yl)ethynyl]thiophen-2-yl]ethynyl]-5-[2-[5-[2-(5-nitrothiophen-2-yl)ethynyl]thiophen-2-yl]ethynyl]thiophene (CID 102178425) is 2-[2-[5-[2-(5-dodecylsulfanylthiophen-2-yl)ethynyl]thiophen-2-yl]ethynyl]-5-[2-[5-[2-(5-nitrothiophen-2-yl)ethynyl]thiophen-2-yl]ethynyl]thiophene.
What is the SMILES notation for 2-[2-[5-[2-(5-dodecylsulfanylthiophen-2-yl)ethynyl]thiophen-2-yl]ethynyl]-5-[2-[5-[2-(5-nitrothiophen-2-yl)ethynyl]thiophen-2-yl]ethynyl]thiophene?
The canonical SMILES for 2-[2-[5-[2-(5-dodecylsulfanylthiophen-2-yl)ethynyl]thiophen-2-yl]ethynyl]-5-[2-[5-[2-(5-nitrothiophen-2-yl)ethynyl]thiophen-2-yl]ethynyl]thiophene is CCCCCCCCCCCCSc1ccc(C#Cc2ccc(C#Cc3ccc(C#Cc4ccc(C#Cc5ccc([N+](=O)[O-])s5)s4)s3)s2)s1.
What is the InChIKey of 2-[2-[5-[2-(5-dodecylsulfanylthiophen-2-yl)ethynyl]thiophen-2-yl]ethynyl]-5-[2-[5-[2-(5-nitrothiophen-2-yl)ethynyl]thiophen-2-yl]ethynyl]thiophene?
The InChIKey is NCFQNVFKTGLEHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H35NO2S6/c1-2-3-4-5-6-7-8-9-10-11-30-44-40-29-27-38(49-40)25-23-36-21-19-34(47-36)17-15-32-13-12-31(45-32)14-16-33-18-20-35(46-33)22-24-37-26-28-39(48-37)41(42)43/h12-13,18-21,26-29H,2-11,30H2,1H3.
What are the key properties of 2-[2-[5-[2-(5-dodecylsulfanylthiophen-2-yl)ethynyl]thiophen-2-yl]ethynyl]-5-[2-[5-[2-(5-nitrothiophen-2-yl)ethynyl]thiophen-2-yl]ethynyl]thiophene?
2-[2-[5-[2-(5-dodecylsulfanylthiophen-2-yl)ethynyl]thiophen-2-yl]ethynyl]-5-[2-[5-[2-(5-nitrothiophen-2-yl)ethynyl]thiophen-2-yl]ethynyl]thiophene has a molecular weight of 754.13 g/mol, XLogP of 12.51, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-[2-(5-dodecylsulfanylthiophen-2-yl)ethynyl]thiophen-2-yl]ethynyl]-5-[2-[5-[2-(5-nitrothiophen-2-yl)ethynyl]thiophen-2-yl]ethynyl]thiophene is sourced from PubChem (CID 102178425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).