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

C90H102S12 — CID 101383474

IUPAC5-[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
SMILESCCCCCCc1ccc(-c2cc(-c3ccc(-c4cc(-c5ccc(-c6cc(-c7ccc(CCCCCC)s7)c(-c7ccc(CCCCCC)s7)s6)s5)cc(-c5ccc(-c6cc(-c7ccc(CCCCCC)s7)c(-c7ccc(CCCCCC)s7)s6)s5)c4)s3)sc2-c2ccc(CCCCCC)s2)s1
InChIInChI=1S/C90H102S12/c1-7-13-19-25-31-64-37-43-76(91-64)70-58-85(100-88(70)82-46-40-67(94-82)34-28-22-16-10-4)79-52-49-73(97-79)61-55-62(74-50-53-80(98-74)86-59-71(77-44-38-65(92-77)32-26-20-14-8-2)89(101-86)83-47-41-68(95-83)35-29-23-17-11-5)57-63(56-61)75-51-54-81(99-75)87-60-72(78-45-39-66(93-78)33-27-21-15-9-3)90(102-87)84-48-42-69(96-84)36-30-24-18-12-6/h37-60H,7-36H2,1-6H3
InChIKeyVGXQBGDJCNRZEB-UHFFFAOYSA-N
MW1568.61 g/mol
LogP35.17
Rot. Bonds42

About 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

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 (PubChem CID 101383474) has the molecular formula C90H102S12 and a molecular weight of 1568.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID101383474
Molecular FormulaC90H102S12
Molecular Weight1568.61 g/mol
Exact Mass1566.46
IUPAC Name5-[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
SMILESCCCCCCc1ccc(-c2cc(-c3ccc(-c4cc(-c5ccc(-c6cc(-c7ccc(CCCCCC)s7)c(-c7ccc(CCCCCC)s7)s6)s5)cc(-c5ccc(-c6cc(-c7ccc(CCCCCC)s7)c(-c7ccc(CCCCCC)s7)s6)s5)c4)s3)sc2-c2ccc(CCCCCC)s2)s1
InChIInChI=1S/C90H102S12/c1-7-13-19-25-31-64-37-43-76(91-64)70-58-85(100-88(70)82-46-40-67(94-82)34-28-22-16-10-4)79-52-49-73(97-79)61-55-62(74-50-53-80(98-74)86-59-71(77-44-38-65(92-77)32-26-20-14-8-2)89(101-86)83-47-41-68(95-83)35-29-23-17-11-5)57-63(56-61)75-51-54-81(99-75)87-60-72(78-45-39-66(93-78)33-27-21-15-9-3)90(102-87)84-48-42-69(96-84)36-30-24-18-12-6/h37-60H,7-36H2,1-6H3
InChIKeyVGXQBGDJCNRZEB-UHFFFAOYSA-N
XLogP35.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds42
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001568.61
LogP ≤ 535.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
5-chloro-3-(4-ethylphenyl)-2-[5-[5-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene;3-(4-ethylphenyl)-5-[4-(4-ethylphenyl)-5-[5-[5-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-[5-[5-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 159013218
2,3-bis(5-hexylthiophen-2-yl)-5-(2-thiophen-2-ylthiophen-3-yl)thiophene
CID 102394967
2,5-bis(5-octylthiophen-2-yl)thieno[3,2-b]thiophene
CID 71014668
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
2-[2,5-bis(5-octylthiophen-2-yl)thiophen-3-yl]ethanol
CID 640124
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
3,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]dibenzothiophene
CID 59489217
3-(3-chloro-5-ethylphenyl)-2-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophene
CID 68915856
2-hexyl-5-[5-[5-[4-[4-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]phenoxy]phenyl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 59288478
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCc1ccc(-c2cc(-c3ccc(-c4cc(-c5ccc(-c6cc(-c7ccc(CCCCCC)s7)c(-c7ccc(CCCCCC)s7)s6)s5)cc(-c5ccc(-c6cc(-c7ccc(CCCCCC)s7)c(-c7ccc(CCCCCC)s7)s6)s5)c4)s3)sc2-c2ccc(CCCCCC)s2)s1.
What is the InChIKey of 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?
The InChIKey is VGXQBGDJCNRZEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H102S12/c1-7-13-19-25-31-64-37-43-76(91-64)70-58-85(100-88(70)82-46-40-67(94-82)34-28-22-16-10-4)79-52-49-73(97-79)61-55-62(74-50-53-80(98-74)86-59-71(77-44-38-65(92-77)32-26-20-14-8-2)89(101-86)83-47-41-68(95-83)35-29-23-17-11-5)57-63(56-61)75-51-54-81(99-75)87-60-72(78-45-39-66(93-78)33-27-21-15-9-3)90(102-87)84-48-42-69(96-84)36-30-24-18-12-6/h37-60H,7-36H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 1568.61 g/mol, XLogP of 35.17, 42 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 101383474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).