2-[4-[3-methylidene-5-[4-[3-methylidene-5-[4-[3-methylidene-5-[4-(2-sulfanylethynyl)phenyl]penta-1,4-diynyl]phenyl]penta-1,4-diynyl]phenyl]penta-1,4-diynyl]phenyl]ethynethiol

C46H24S2 — CID 102036084

IUPAC2-[4-[3-methylidene-5-[4-[3-methylidene-5-[4-[3-methylidene-5-[4-(2-sulfanylethynyl)phenyl]penta-1,4-diynyl]phenyl]penta-1,4-diynyl]phenyl]penta-1,4-diynyl]phenyl]ethynethiol
SMILESC=C(C#Cc1ccc(C#CS)cc1)C#Cc1ccc(C#CC(=C)C#Cc2ccc(C#CC(=C)C#Cc3ccc(C#CS)cc3)cc2)cc1
InChIInChI=1S/C46H24S2/c1-36(4-10-39-16-20-41(21-17-39)12-6-37(2)8-14-43-24-28-45(29-25-43)32-34-47)5-11-40-18-22-42(23-19-40)13-7-38(3)9-15-44-26-30-46(31-27-44)33-35-48/h16-31,47-48H,1-3H2
InChIKeyNAUNUKDSIDZYRT-UHFFFAOYSA-N
MW640.83 g/mol
LogP8.04
Rot. Bonds

About 2-[4-[3-methylidene-5-[4-[3-methylidene-5-[4-[3-methylidene-5-[4-(2-sulfanylethynyl)phenyl]penta-1,4-diynyl]phenyl]penta-1,4-diynyl]phenyl]penta-1,4-diynyl]phenyl]ethynethiol

2-[4-[3-methylidene-5-[4-[3-methylidene-5-[4-[3-methylidene-5-[4-(2-sulfanylethynyl)phenyl]penta-1,4-diynyl]phenyl]penta-1,4-diynyl]phenyl]penta-1,4-diynyl]phenyl]ethynethiol (PubChem CID 102036084) has the molecular formula C46H24S2 and a molecular weight of 640.83 g/mol. Its IUPAC name is 2-[4-[3-methylidene-5-[4-[3-methylidene-5-[4-[3-methylidene-5-[4-(2-sulfanylethynyl)phenyl]penta-1,4-diynyl]phenyl]penta-1,4-diynyl]phenyl]penta-1,4-diynyl]phenyl]ethynethiol.

Molecular Properties

Compound Name2-[4-[3-methylidene-5-[4-[3-methylidene-5-[4-[3-methylidene-5-[4-(2-sulfanylethynyl)phenyl]penta-1,4-diynyl]phenyl]penta-1,4-diynyl]phenyl]penta-1,4-diynyl]phenyl]ethynethiol
PubChem CID102036084
Molecular FormulaC46H24S2
Molecular Weight640.83 g/mol
Exact Mass640.13
IUPAC Name2-[4-[3-methylidene-5-[4-[3-methylidene-5-[4-[3-methylidene-5-[4-(2-sulfanylethynyl)phenyl]penta-1,4-diynyl]phenyl]penta-1,4-diynyl]phenyl]penta-1,4-diynyl]phenyl]ethynethiol
SMILESC=C(C#Cc1ccc(C#CS)cc1)C#Cc1ccc(C#CC(=C)C#Cc2ccc(C#CC(=C)C#Cc3ccc(C#CS)cc3)cc2)cc1
InChIInChI=1S/C46H24S2/c1-36(4-10-39-16-20-41(21-17-39)12-6-37(2)8-14-43-24-28-45(29-25-43)32-34-47)5-11-40-18-22-42(23-19-40)13-7-38(3)9-15-44-26-30-46(31-27-44)33-35-48/h16-31,47-48H,1-3H2
InChIKeyNAUNUKDSIDZYRT-UHFFFAOYSA-N
XLogP8.04
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.83
LogP ≤ 58.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[4-[3-methylidene-5-[4-[3-methylidene-5-[4-[3-methylidene-5-[4-(2-sulfanylethynyl)phenyl]penta-1,4-diynyl]phenyl]penta-1,4-diynyl]phenyl]penta-1,4-diynyl]phenyl]ethynethiol with MolForge

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Related Compounds

4-(2-sulfanylethynyl)benzonitrile
CID 101453739
1-methyl-4-[4-(3-methylbut-3-en-1-ynyl)phenyl]benzene
CID 143070366
1-methyl-4-[3-(trifluoromethyl)but-3-en-1-ynyl]benzene
CID 141357258
1,6-diphenylhex-3-en-1,5-diyne-3,4-dithiol
CID 72543052
2-methylidene-4-phenylbut-3-yn-1-ol
CID 10534945
3-(methylsulfinylmethyl)but-3-en-1-ynylbenzene
CID 86044232
1-chloro-4-[3-(methoxymethyl)but-3-en-1-ynyl]benzene
CID 125480476
1-fluoro-4-[1,2,4-tris(4-fluorophenyl)but-1-en-3-ynyl]benzene
CID 45277382
1,4-bis(2-bromoethynyl)benzene
CID 11055182
1-methyl-4-[3-(4-methylpent-2-en-3-ylsulfanyl)but-3-en-1-ynyl]benzene
CID 123851067
1-butoxy-4-[3-(4-butoxyphenyl)but-3-en-1-ynyl]benzene
CID 102225390
trihydroxy-[4-[2-[4-[2-(4-trihydroxysilylphenyl)ethynyl]phenyl]ethynyl]phenyl]silane
CID 101167679

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-methylidene-5-[4-[3-methylidene-5-[4-[3-methylidene-5-[4-(2-sulfanylethynyl)phenyl]penta-1,4-diynyl]phenyl]penta-1,4-diynyl]phenyl]penta-1,4-diynyl]phenyl]ethynethiol?
The IUPAC name of 2-[4-[3-methylidene-5-[4-[3-methylidene-5-[4-[3-methylidene-5-[4-(2-sulfanylethynyl)phenyl]penta-1,4-diynyl]phenyl]penta-1,4-diynyl]phenyl]penta-1,4-diynyl]phenyl]ethynethiol (CID 102036084) is 2-[4-[3-methylidene-5-[4-[3-methylidene-5-[4-[3-methylidene-5-[4-(2-sulfanylethynyl)phenyl]penta-1,4-diynyl]phenyl]penta-1,4-diynyl]phenyl]penta-1,4-diynyl]phenyl]ethynethiol.
What is the SMILES notation for 2-[4-[3-methylidene-5-[4-[3-methylidene-5-[4-[3-methylidene-5-[4-(2-sulfanylethynyl)phenyl]penta-1,4-diynyl]phenyl]penta-1,4-diynyl]phenyl]penta-1,4-diynyl]phenyl]ethynethiol?
The canonical SMILES for 2-[4-[3-methylidene-5-[4-[3-methylidene-5-[4-[3-methylidene-5-[4-(2-sulfanylethynyl)phenyl]penta-1,4-diynyl]phenyl]penta-1,4-diynyl]phenyl]penta-1,4-diynyl]phenyl]ethynethiol is C=C(C#Cc1ccc(C#CS)cc1)C#Cc1ccc(C#CC(=C)C#Cc2ccc(C#CC(=C)C#Cc3ccc(C#CS)cc3)cc2)cc1.
What is the InChIKey of 2-[4-[3-methylidene-5-[4-[3-methylidene-5-[4-[3-methylidene-5-[4-(2-sulfanylethynyl)phenyl]penta-1,4-diynyl]phenyl]penta-1,4-diynyl]phenyl]penta-1,4-diynyl]phenyl]ethynethiol?
The InChIKey is NAUNUKDSIDZYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H24S2/c1-36(4-10-39-16-20-41(21-17-39)12-6-37(2)8-14-43-24-28-45(29-25-43)32-34-47)5-11-40-18-22-42(23-19-40)13-7-38(3)9-15-44-26-30-46(31-27-44)33-35-48/h16-31,47-48H,1-3H2.
What are the key properties of 2-[4-[3-methylidene-5-[4-[3-methylidene-5-[4-[3-methylidene-5-[4-(2-sulfanylethynyl)phenyl]penta-1,4-diynyl]phenyl]penta-1,4-diynyl]phenyl]penta-1,4-diynyl]phenyl]ethynethiol?
2-[4-[3-methylidene-5-[4-[3-methylidene-5-[4-[3-methylidene-5-[4-(2-sulfanylethynyl)phenyl]penta-1,4-diynyl]phenyl]penta-1,4-diynyl]phenyl]penta-1,4-diynyl]phenyl]ethynethiol has a molecular weight of 640.83 g/mol, XLogP of 8.04, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-methylidene-5-[4-[3-methylidene-5-[4-[3-methylidene-5-[4-(2-sulfanylethynyl)phenyl]penta-1,4-diynyl]phenyl]penta-1,4-diynyl]phenyl]penta-1,4-diynyl]phenyl]ethynethiol is sourced from PubChem (CID 102036084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).