3-(5-dodecylthiophen-2-yl)-2-[5-[5-[3-(5-dodecylthiophen-2-yl)-5-methylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-methylthiophene

C50H66S6 — CID 58825513

IUPAC3-(5-dodecylthiophen-2-yl)-2-[5-[5-[3-(5-dodecylthiophen-2-yl)-5-methylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-methylthiophene
SMILESCCCCCCCCCCCCc1ccc(-c2cc(C)sc2-c2ccc(-c3ccc(-c4sc(C)cc4-c4ccc(CCCCCCCCCCCC)s4)s3)s2)s1
InChIInChI=1S/C50H66S6/c1-5-7-9-11-13-15-17-19-21-23-25-39-27-29-43(53-39)41-35-37(3)51-49(41)47-33-31-45(55-47)46-32-34-48(56-46)50-42(36-38(4)52-50)44-30-28-40(54-44)26-24-22-20-18-16-14-12-10-8-6-2/h27-36H,5-26H2,1-4H3
InChIKeyVQVSCKDQLXZSGZ-UHFFFAOYSA-N
MW859.48 g/mol
LogP19.93
Rot. Bonds27

About 3-(5-dodecylthiophen-2-yl)-2-[5-[5-[3-(5-dodecylthiophen-2-yl)-5-methylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-methylthiophene

3-(5-dodecylthiophen-2-yl)-2-[5-[5-[3-(5-dodecylthiophen-2-yl)-5-methylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-methylthiophene (PubChem CID 58825513) has the molecular formula C50H66S6 and a molecular weight of 859.48 g/mol. Its IUPAC name is 3-(5-dodecylthiophen-2-yl)-2-[5-[5-[3-(5-dodecylthiophen-2-yl)-5-methylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-methylthiophene.

Molecular Properties

Compound Name3-(5-dodecylthiophen-2-yl)-2-[5-[5-[3-(5-dodecylthiophen-2-yl)-5-methylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-methylthiophene
PubChem CID58825513
Molecular FormulaC50H66S6
Molecular Weight859.48 g/mol
Exact Mass858.35
IUPAC Name3-(5-dodecylthiophen-2-yl)-2-[5-[5-[3-(5-dodecylthiophen-2-yl)-5-methylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-methylthiophene
SMILESCCCCCCCCCCCCc1ccc(-c2cc(C)sc2-c2ccc(-c3ccc(-c4sc(C)cc4-c4ccc(CCCCCCCCCCCC)s4)s3)s2)s1
InChIInChI=1S/C50H66S6/c1-5-7-9-11-13-15-17-19-21-23-25-39-27-29-43(53-39)41-35-37(3)51-49(41)47-33-31-45(55-47)46-32-34-48(56-46)50-42(36-38(4)52-50)44-30-28-40(54-44)26-24-22-20-18-16-14-12-10-8-6-2/h27-36H,5-26H2,1-4H3
InChIKeyVQVSCKDQLXZSGZ-UHFFFAOYSA-N
XLogP19.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.48
LogP ≤ 519.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[5-[3,5-bis[5-[4,5-bis(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]phenyl]thiophen-2-yl]-2,3-bis(5-hexylthiophen-2-yl)thiophene
CID 101383474
2-dodecyl-5-[5-[5-[5-[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 24746397
3-dodecyl-2-[5-[5-(3-dodecyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-methylthiophene
CID 23522605
2-dodecyl-5-[5-[2,3,4,5,6-pentakis[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]phenyl]thiophen-2-yl]thiophene
CID 101109939
3-hexyl-2-[5-[5-[3-hexyl-5-[4-hexyl-5-[5-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-methylthiophene
CID 101128225
2,5-bis(5-octylthiophen-2-yl)thieno[3,2-b]thiophene
CID 71014668
4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-7-[5-[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
CID 102170175
2,3-bis(5-hexylthiophen-2-yl)-5-(2-thiophen-2-ylthiophen-3-yl)thiophene
CID 102394967
4,10-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 86020599
2-[2,5-bis(5-octylthiophen-2-yl)thiophen-3-yl]ethanol
CID 640124
5-(5-octylthiophen-2-yl)thiophen-2-amine
CID 145051414
2,5-diheptylthiophene
CID 607114

Frequently Asked Questions

What is the IUPAC name of 3-(5-dodecylthiophen-2-yl)-2-[5-[5-[3-(5-dodecylthiophen-2-yl)-5-methylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-methylthiophene?
The IUPAC name of 3-(5-dodecylthiophen-2-yl)-2-[5-[5-[3-(5-dodecylthiophen-2-yl)-5-methylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-methylthiophene (CID 58825513) is 3-(5-dodecylthiophen-2-yl)-2-[5-[5-[3-(5-dodecylthiophen-2-yl)-5-methylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-methylthiophene.
What is the SMILES notation for 3-(5-dodecylthiophen-2-yl)-2-[5-[5-[3-(5-dodecylthiophen-2-yl)-5-methylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-methylthiophene?
The canonical SMILES for 3-(5-dodecylthiophen-2-yl)-2-[5-[5-[3-(5-dodecylthiophen-2-yl)-5-methylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-methylthiophene is CCCCCCCCCCCCc1ccc(-c2cc(C)sc2-c2ccc(-c3ccc(-c4sc(C)cc4-c4ccc(CCCCCCCCCCCC)s4)s3)s2)s1.
What is the InChIKey of 3-(5-dodecylthiophen-2-yl)-2-[5-[5-[3-(5-dodecylthiophen-2-yl)-5-methylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-methylthiophene?
The InChIKey is VQVSCKDQLXZSGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H66S6/c1-5-7-9-11-13-15-17-19-21-23-25-39-27-29-43(53-39)41-35-37(3)51-49(41)47-33-31-45(55-47)46-32-34-48(56-46)50-42(36-38(4)52-50)44-30-28-40(54-44)26-24-22-20-18-16-14-12-10-8-6-2/h27-36H,5-26H2,1-4H3.
What are the key properties of 3-(5-dodecylthiophen-2-yl)-2-[5-[5-[3-(5-dodecylthiophen-2-yl)-5-methylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-methylthiophene?
3-(5-dodecylthiophen-2-yl)-2-[5-[5-[3-(5-dodecylthiophen-2-yl)-5-methylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-methylthiophene has a molecular weight of 859.48 g/mol, XLogP of 19.93, 27 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-dodecylthiophen-2-yl)-2-[5-[5-[3-(5-dodecylthiophen-2-yl)-5-methylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-methylthiophene is sourced from PubChem (CID 58825513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).