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

C29H13NO3S5 — CID 11599578

IUPAC2-[2-[5-[2-(5-methoxythiophen-2-yl)ethynyl]thiophen-2-yl]ethynyl]-5-[2-[5-[2-(5-nitrothiophen-2-yl)ethynyl]thiophen-2-yl]ethynyl]thiophene
SMILESCOc1ccc(C#Cc2ccc(C#Cc3ccc(C#Cc4ccc(C#Cc5ccc([N+](=O)[O-])s5)s4)s3)s2)s1
InChIInChI=1S/C29H13NO3S5/c1-33-29-19-17-27(38-29)15-13-25-11-9-23(36-25)7-5-21-3-2-20(34-21)4-6-22-8-10-24(35-22)12-14-26-16-18-28(37-26)30(31)32/h2-3,8-11,16-19H,1H3
InChIKeyXLNIFIQUFNELKX-UHFFFAOYSA-N
MW583.76 g/mol
LogP7.51
Rot. Bonds2

About 2-[2-[5-[2-(5-methoxythiophen-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-methoxythiophen-2-yl)ethynyl]thiophen-2-yl]ethynyl]-5-[2-[5-[2-(5-nitrothiophen-2-yl)ethynyl]thiophen-2-yl]ethynyl]thiophene (PubChem CID 11599578) has the molecular formula C29H13NO3S5 and a molecular weight of 583.76 g/mol. Its IUPAC name is 2-[2-[5-[2-(5-methoxythiophen-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-methoxythiophen-2-yl)ethynyl]thiophen-2-yl]ethynyl]-5-[2-[5-[2-(5-nitrothiophen-2-yl)ethynyl]thiophen-2-yl]ethynyl]thiophene
PubChem CID11599578
Molecular FormulaC29H13NO3S5
Molecular Weight583.76 g/mol
Exact Mass582.95
IUPAC Name2-[2-[5-[2-(5-methoxythiophen-2-yl)ethynyl]thiophen-2-yl]ethynyl]-5-[2-[5-[2-(5-nitrothiophen-2-yl)ethynyl]thiophen-2-yl]ethynyl]thiophene
SMILESCOc1ccc(C#Cc2ccc(C#Cc3ccc(C#Cc4ccc(C#Cc5ccc([N+](=O)[O-])s5)s4)s3)s2)s1
InChIInChI=1S/C29H13NO3S5/c1-33-29-19-17-27(38-29)15-13-25-11-9-23(36-25)7-5-21-3-2-20(34-21)4-6-22-8-10-24(35-22)12-14-26-16-18-28(37-26)30(31)32/h2-3,8-11,16-19H,1H3
InChIKeyXLNIFIQUFNELKX-UHFFFAOYSA-N
XLogP7.51
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.76
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-methoxythiophen-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
[4-[2-(5-nitrothiophen-2-yl)ethynyl]phenyl]methanol
CID 58463697
2-(4-chlorobut-1-ynyl)-5-nitrothiophene
CID 170467535
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
1-(4-methylphenyl)-3-(5-nitrothiophen-2-yl)prop-2-yn-1-one
CID 15211026
2-methoxy-5-[(Z)-4-methoxybut-3-en-1-ynyl]thiophene
CID 11063302
2,5-bis(5-nitrothiophen-2-yl)thiophene
CID 11046018
2-[(E)-1,2-difluoro-2-(5-nitrothiophen-2-yl)ethenyl]-5-nitrothiophene
CID 10615473
N-methoxy-2-(5-nitrothiophen-2-yl)ethenamine
CID 57045037
N,N-dimethyl-4-[3-[2-(5-nitrothiophen-2-yl)ethynyl]-6-tri(propan-2-yl)silyl-4-[2-tri(propan-2-yl)silylethynyl]hex-3-en-1,5-diynyl]aniline
CID 15441211
5-nitrothiophen-2-amine;hydrochloride
CID 115008612
2-(1-chloroethyl)-5-nitrothiophene
CID 12583139

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-[2-(5-methoxythiophen-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-methoxythiophen-2-yl)ethynyl]thiophen-2-yl]ethynyl]-5-[2-[5-[2-(5-nitrothiophen-2-yl)ethynyl]thiophen-2-yl]ethynyl]thiophene (CID 11599578) is 2-[2-[5-[2-(5-methoxythiophen-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-methoxythiophen-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-methoxythiophen-2-yl)ethynyl]thiophen-2-yl]ethynyl]-5-[2-[5-[2-(5-nitrothiophen-2-yl)ethynyl]thiophen-2-yl]ethynyl]thiophene is COc1ccc(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-methoxythiophen-2-yl)ethynyl]thiophen-2-yl]ethynyl]-5-[2-[5-[2-(5-nitrothiophen-2-yl)ethynyl]thiophen-2-yl]ethynyl]thiophene?
The InChIKey is XLNIFIQUFNELKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H13NO3S5/c1-33-29-19-17-27(38-29)15-13-25-11-9-23(36-25)7-5-21-3-2-20(34-21)4-6-22-8-10-24(35-22)12-14-26-16-18-28(37-26)30(31)32/h2-3,8-11,16-19H,1H3.
What are the key properties of 2-[2-[5-[2-(5-methoxythiophen-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-methoxythiophen-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 583.76 g/mol, XLogP of 7.51, 2 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-methoxythiophen-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 11599578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).