5-chloro-2-[2-[10-[2-(5-chloro-3-dodecylthiophen-2-yl)ethynyl]anthracen-9-yl]ethynyl]-3-dodecylthiophene;3-dodecyl-2-[2-[4-[2-(3-dodecyl-5-methylthiophen-2-yl)ethynyl]phenyl]ethynyl]-5-methylthiophene

C94H122Cl2S4 — CID 90953619

IUPAC5-chloro-2-[2-[10-[2-(5-chloro-3-dodecylthiophen-2-yl)ethynyl]anthracen-9-yl]ethynyl]-3-dodecylthiophene;3-dodecyl-2-[2-[4-[2-(3-dodecyl-5-methylthiophen-2-yl)ethynyl]phenyl]ethynyl]-5-methylthiophene
SMILESCCCCCCCCCCCCc1cc(C)sc1C#Cc1ccc(C#Cc2sc(C)cc2CCCCCCCCCCCC)cc1.CCCCCCCCCCCCc1cc(Cl)sc1C#Cc1c2ccccc2c(C#Cc2sc(Cl)cc2CCCCCCCCCCCC)c2ccccc12
InChIInChI=1S/C50H60Cl2S2.C44H62S2/c1-3-5-7-9-11-13-15-17-19-21-27-39-37-49(51)53-47(39)35-33-45-41-29-23-25-31-43(41)46(44-32-26-24-30-42(44)45)34-36-48-40(38-50(52)54-48)28-22-20-18-16-14-12-10-8-6-4-2;1-5-7-9-11-13-15-17-19-21-23-25-41-35-37(3)45-43(41)33-31-39-27-29-40(30-28-39)32-34-44-42(36-38(4)46-44)26-24-22-20-18-16-14-12-10-8-6-2/h23-26,29-32,37-38H,3-22,27-28H2,1-2H3;27-30,35-36H,5-26H2,1-4H3
InChIKeyCHDZEOMEHARPJV-UHFFFAOYSA-N
MW1451.18 g/mol
LogP31.30
Rot. Bonds44

About 5-chloro-2-[2-[10-[2-(5-chloro-3-dodecylthiophen-2-yl)ethynyl]anthracen-9-yl]ethynyl]-3-dodecylthiophene;3-dodecyl-2-[2-[4-[2-(3-dodecyl-5-methylthiophen-2-yl)ethynyl]phenyl]ethynyl]-5-methylthiophene

5-chloro-2-[2-[10-[2-(5-chloro-3-dodecylthiophen-2-yl)ethynyl]anthracen-9-yl]ethynyl]-3-dodecylthiophene;3-dodecyl-2-[2-[4-[2-(3-dodecyl-5-methylthiophen-2-yl)ethynyl]phenyl]ethynyl]-5-methylthiophene (PubChem CID 90953619) has the molecular formula C94H122Cl2S4 and a molecular weight of 1451.18 g/mol. Its IUPAC name is 5-chloro-2-[2-[10-[2-(5-chloro-3-dodecylthiophen-2-yl)ethynyl]anthracen-9-yl]ethynyl]-3-dodecylthiophene;3-dodecyl-2-[2-[4-[2-(3-dodecyl-5-methylthiophen-2-yl)ethynyl]phenyl]ethynyl]-5-methylthiophene.

Molecular Properties

Compound Name5-chloro-2-[2-[10-[2-(5-chloro-3-dodecylthiophen-2-yl)ethynyl]anthracen-9-yl]ethynyl]-3-dodecylthiophene;3-dodecyl-2-[2-[4-[2-(3-dodecyl-5-methylthiophen-2-yl)ethynyl]phenyl]ethynyl]-5-methylthiophene
PubChem CID90953619
Molecular FormulaC94H122Cl2S4
Molecular Weight1451.18 g/mol
Exact Mass1448.78
IUPAC Name5-chloro-2-[2-[10-[2-(5-chloro-3-dodecylthiophen-2-yl)ethynyl]anthracen-9-yl]ethynyl]-3-dodecylthiophene;3-dodecyl-2-[2-[4-[2-(3-dodecyl-5-methylthiophen-2-yl)ethynyl]phenyl]ethynyl]-5-methylthiophene
SMILESCCCCCCCCCCCCc1cc(C)sc1C#Cc1ccc(C#Cc2sc(C)cc2CCCCCCCCCCCC)cc1.CCCCCCCCCCCCc1cc(Cl)sc1C#Cc1c2ccccc2c(C#Cc2sc(Cl)cc2CCCCCCCCCCCC)c2ccccc12
InChIInChI=1S/C50H60Cl2S2.C44H62S2/c1-3-5-7-9-11-13-15-17-19-21-27-39-37-49(51)53-47(39)35-33-45-41-29-23-25-31-43(41)46(44-32-26-24-30-42(44)45)34-36-48-40(38-50(52)54-48)28-22-20-18-16-14-12-10-8-6-4-2;1-5-7-9-11-13-15-17-19-21-23-25-41-35-37(3)45-43(41)33-31-39-27-29-40(30-28-39)32-34-44-42(36-38(4)46-44)26-24-22-20-18-16-14-12-10-8-6-2/h23-26,29-32,37-38H,3-22,27-28H2,1-2H3;27-30,35-36H,5-26H2,1-4H3
InChIKeyCHDZEOMEHARPJV-UHFFFAOYSA-N
XLogP31.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds44
Heavy Atoms100
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001451.18
LogP ≤ 531.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5-chloro-2-[2-[10-[2-(5-chloro-3-dodecylthiophen-2-yl)ethynyl]anthracen-9-yl]ethynyl]-3-dodecylthiophene;3-dodecyl-2-[2-[4-[2-(3-dodecyl-5-methylthiophen-2-yl)ethynyl]phenyl]ethynyl]-5-methylthiophene with MolForge

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Related Compounds

3-dodecyl-2-[2-[10-[2-(3-dodecylthiophen-2-yl)ethynyl]anthracen-9-yl]ethynyl]thiophene
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CID 102359102
5,7,12,14-tetrakis[2-(4-hexyl-2,6-dimethylphenyl)ethynyl]pentacene
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CID 101034716
4-[2-[5-[2-(2,6-dipyridin-2-yl-4-pyridinyl)ethynyl]-3-dodecylthiophen-2-yl]ethynyl]-2,6-dipyridin-2-ylpyridine
CID 102373835
1,2,3,4,5,6-hexakis[2-(4-nonylphenyl)ethynyl]benzene
CID 20581935
5-chloro-3-methyl-2-[2-(4-pentylphenyl)ethynyl]-1-benzothiophene
CID 168861302
2,4,6,8-tetrakis[2-(4-hexylphenyl)ethynyl]thieno[2,3-f][1]benzothiole
CID 102440068
8,19-bis[2-(4-hexoxyphenyl)ethynyl]hexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2,4,6,8,10,12(24),13,15,17,19,21-dodecaene
CID 88555061
1,4-bis[2-(4-butylphenyl)ethynyl]-2-methylnaphthalene
CID 123720306
sodium;1-heptadecyl-2-methylbenzene;hydride
CID 173344564
1-hexyl-3-phenyl-2-(2-phenylethynyl)benzene
CID 101034679

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[2-[10-[2-(5-chloro-3-dodecylthiophen-2-yl)ethynyl]anthracen-9-yl]ethynyl]-3-dodecylthiophene;3-dodecyl-2-[2-[4-[2-(3-dodecyl-5-methylthiophen-2-yl)ethynyl]phenyl]ethynyl]-5-methylthiophene?
The IUPAC name of 5-chloro-2-[2-[10-[2-(5-chloro-3-dodecylthiophen-2-yl)ethynyl]anthracen-9-yl]ethynyl]-3-dodecylthiophene;3-dodecyl-2-[2-[4-[2-(3-dodecyl-5-methylthiophen-2-yl)ethynyl]phenyl]ethynyl]-5-methylthiophene (CID 90953619) is 5-chloro-2-[2-[10-[2-(5-chloro-3-dodecylthiophen-2-yl)ethynyl]anthracen-9-yl]ethynyl]-3-dodecylthiophene;3-dodecyl-2-[2-[4-[2-(3-dodecyl-5-methylthiophen-2-yl)ethynyl]phenyl]ethynyl]-5-methylthiophene.
What is the SMILES notation for 5-chloro-2-[2-[10-[2-(5-chloro-3-dodecylthiophen-2-yl)ethynyl]anthracen-9-yl]ethynyl]-3-dodecylthiophene;3-dodecyl-2-[2-[4-[2-(3-dodecyl-5-methylthiophen-2-yl)ethynyl]phenyl]ethynyl]-5-methylthiophene?
The canonical SMILES for 5-chloro-2-[2-[10-[2-(5-chloro-3-dodecylthiophen-2-yl)ethynyl]anthracen-9-yl]ethynyl]-3-dodecylthiophene;3-dodecyl-2-[2-[4-[2-(3-dodecyl-5-methylthiophen-2-yl)ethynyl]phenyl]ethynyl]-5-methylthiophene is CCCCCCCCCCCCc1cc(C)sc1C#Cc1ccc(C#Cc2sc(C)cc2CCCCCCCCCCCC)cc1.CCCCCCCCCCCCc1cc(Cl)sc1C#Cc1c2ccccc2c(C#Cc2sc(Cl)cc2CCCCCCCCCCCC)c2ccccc12.
What is the InChIKey of 5-chloro-2-[2-[10-[2-(5-chloro-3-dodecylthiophen-2-yl)ethynyl]anthracen-9-yl]ethynyl]-3-dodecylthiophene;3-dodecyl-2-[2-[4-[2-(3-dodecyl-5-methylthiophen-2-yl)ethynyl]phenyl]ethynyl]-5-methylthiophene?
The InChIKey is CHDZEOMEHARPJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H60Cl2S2.C44H62S2/c1-3-5-7-9-11-13-15-17-19-21-27-39-37-49(51)53-47(39)35-33-45-41-29-23-25-31-43(41)46(44-32-26-24-30-42(44)45)34-36-48-40(38-50(52)54-48)28-22-20-18-16-14-12-10-8-6-4-2;1-5-7-9-11-13-15-17-19-21-23-25-41-35-37(3)45-43(41)33-31-39-27-29-40(30-28-39)32-34-44-42(36-38(4)46-44)26-24-22-20-18-16-14-12-10-8-6-2/h23-26,29-32,37-38H,3-22,27-28H2,1-2H3;27-30,35-36H,5-26H2,1-4H3.
What are the key properties of 5-chloro-2-[2-[10-[2-(5-chloro-3-dodecylthiophen-2-yl)ethynyl]anthracen-9-yl]ethynyl]-3-dodecylthiophene;3-dodecyl-2-[2-[4-[2-(3-dodecyl-5-methylthiophen-2-yl)ethynyl]phenyl]ethynyl]-5-methylthiophene?
5-chloro-2-[2-[10-[2-(5-chloro-3-dodecylthiophen-2-yl)ethynyl]anthracen-9-yl]ethynyl]-3-dodecylthiophene;3-dodecyl-2-[2-[4-[2-(3-dodecyl-5-methylthiophen-2-yl)ethynyl]phenyl]ethynyl]-5-methylthiophene has a molecular weight of 1451.18 g/mol, XLogP of 31.30, 44 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[2-[10-[2-(5-chloro-3-dodecylthiophen-2-yl)ethynyl]anthracen-9-yl]ethynyl]-3-dodecylthiophene;3-dodecyl-2-[2-[4-[2-(3-dodecyl-5-methylthiophen-2-yl)ethynyl]phenyl]ethynyl]-5-methylthiophene is sourced from PubChem (CID 90953619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).