2-[7,22-ditert-butyl-26,34,36-tris(5-hexylthiophen-2-yl)-11-decacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2(36),3,5(35),6,8,10,12,14,16,18,20,22,24,26,28(32),29,33-octadecaenyl]-5-hexylthiophene

C84H90S4 — CID 122550321

IUPAC2-[7,22-ditert-butyl-26,34,36-tris(5-hexylthiophen-2-yl)-11-decacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2(36),3,5(35),6,8,10,12,14,16,18,20,22,24,26,28(32),29,33-octadecaenyl]-5-hexylthiophene
SMILESCCCCCCc1ccc(-c2cc3cc(C(C)(C)C)cc4cc(-c5ccc(CCCCCC)s5)c5c6ccc7c8c(-c9ccc(CCCCCC)s9)cc9cc(C(C)(C)C)cc%10cc(-c%11ccc(CCCCCC)s%11)c(c%11ccc(c2c5c34)c6c%117)c8c%109)s1
InChIInChI=1S/C84H90S4/c1-11-15-19-23-27-57-31-39-69(85-57)65-47-51-43-55(83(5,6)7)44-52-48-66(70-40-32-58(86-70)28-24-20-16-12-2)78-62-37-38-64-76-63(36-35-61(75(62)76)77(65)81(78)73(51)52)79-67(71-41-33-59(87-71)29-25-21-17-13-3)49-53-45-56(84(8,9)10)46-54-50-68(80(64)82(79)74(53)54)72-42-34-60(88-72)30-26-22-18-14-4/h31-50H,11-30H2,1-10H3
InChIKeyMCWZCRRUOIMDCZ-UHFFFAOYSA-N
MW1227.91 g/mol
LogP28.38
Rot. Bonds24

About 2-[7,22-ditert-butyl-26,34,36-tris(5-hexylthiophen-2-yl)-11-decacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2(36),3,5(35),6,8,10,12,14,16,18,20,22,24,26,28(32),29,33-octadecaenyl]-5-hexylthiophene

2-[7,22-ditert-butyl-26,34,36-tris(5-hexylthiophen-2-yl)-11-decacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2(36),3,5(35),6,8,10,12,14,16,18,20,22,24,26,28(32),29,33-octadecaenyl]-5-hexylthiophene (PubChem CID 122550321) has the molecular formula C84H90S4 and a molecular weight of 1227.91 g/mol. Its IUPAC name is 2-[7,22-ditert-butyl-26,34,36-tris(5-hexylthiophen-2-yl)-11-decacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2(36),3,5(35),6,8,10,12,14,16,18,20,22,24,26,28(32),29,33-octadecaenyl]-5-hexylthiophene.

Molecular Properties

Compound Name2-[7,22-ditert-butyl-26,34,36-tris(5-hexylthiophen-2-yl)-11-decacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2(36),3,5(35),6,8,10,12,14,16,18,20,22,24,26,28(32),29,33-octadecaenyl]-5-hexylthiophene
PubChem CID122550321
Molecular FormulaC84H90S4
Molecular Weight1227.91 g/mol
Exact Mass1226.59
IUPAC Name2-[7,22-ditert-butyl-26,34,36-tris(5-hexylthiophen-2-yl)-11-decacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2(36),3,5(35),6,8,10,12,14,16,18,20,22,24,26,28(32),29,33-octadecaenyl]-5-hexylthiophene
SMILESCCCCCCc1ccc(-c2cc3cc(C(C)(C)C)cc4cc(-c5ccc(CCCCCC)s5)c5c6ccc7c8c(-c9ccc(CCCCCC)s9)cc9cc(C(C)(C)C)cc%10cc(-c%11ccc(CCCCCC)s%11)c(c%11ccc(c2c5c34)c6c%117)c8c%109)s1
InChIInChI=1S/C84H90S4/c1-11-15-19-23-27-57-31-39-69(85-57)65-47-51-43-55(83(5,6)7)44-52-48-66(70-40-32-58(86-70)28-24-20-16-12-2)78-62-37-38-64-76-63(36-35-61(75(62)76)77(65)81(78)73(51)52)79-67(71-41-33-59(87-71)29-25-21-17-13-3)49-53-45-56(84(8,9)10)46-54-50-68(80(64)82(79)74(53)54)72-42-34-60(88-72)30-26-22-18-14-4/h31-50H,11-30H2,1-10H3
InChIKeyMCWZCRRUOIMDCZ-UHFFFAOYSA-N
XLogP28.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001227.91
LogP ≤ 528.38
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': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-[7,22-ditert-butyl-26,34,36-tris(5-hexylthiophen-2-yl)-11-decacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2(36),3,5(35),6,8,10,12,14,16,18,20,22,24,26,28(32),29,33-octadecaenyl]-5-hexylthiophene with MolForge

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Related Compounds

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CID 102189823
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Frequently Asked Questions

What is the IUPAC name of 2-[7,22-ditert-butyl-26,34,36-tris(5-hexylthiophen-2-yl)-11-decacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2(36),3,5(35),6,8,10,12,14,16,18,20,22,24,26,28(32),29,33-octadecaenyl]-5-hexylthiophene?
The IUPAC name of 2-[7,22-ditert-butyl-26,34,36-tris(5-hexylthiophen-2-yl)-11-decacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2(36),3,5(35),6,8,10,12,14,16,18,20,22,24,26,28(32),29,33-octadecaenyl]-5-hexylthiophene (CID 122550321) is 2-[7,22-ditert-butyl-26,34,36-tris(5-hexylthiophen-2-yl)-11-decacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2(36),3,5(35),6,8,10,12,14,16,18,20,22,24,26,28(32),29,33-octadecaenyl]-5-hexylthiophene.
What is the SMILES notation for 2-[7,22-ditert-butyl-26,34,36-tris(5-hexylthiophen-2-yl)-11-decacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2(36),3,5(35),6,8,10,12,14,16,18,20,22,24,26,28(32),29,33-octadecaenyl]-5-hexylthiophene?
The canonical SMILES for 2-[7,22-ditert-butyl-26,34,36-tris(5-hexylthiophen-2-yl)-11-decacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2(36),3,5(35),6,8,10,12,14,16,18,20,22,24,26,28(32),29,33-octadecaenyl]-5-hexylthiophene is CCCCCCc1ccc(-c2cc3cc(C(C)(C)C)cc4cc(-c5ccc(CCCCCC)s5)c5c6ccc7c8c(-c9ccc(CCCCCC)s9)cc9cc(C(C)(C)C)cc%10cc(-c%11ccc(CCCCCC)s%11)c(c%11ccc(c2c5c34)c6c%117)c8c%109)s1.
What is the InChIKey of 2-[7,22-ditert-butyl-26,34,36-tris(5-hexylthiophen-2-yl)-11-decacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2(36),3,5(35),6,8,10,12,14,16,18,20,22,24,26,28(32),29,33-octadecaenyl]-5-hexylthiophene?
The InChIKey is MCWZCRRUOIMDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H90S4/c1-11-15-19-23-27-57-31-39-69(85-57)65-47-51-43-55(83(5,6)7)44-52-48-66(70-40-32-58(86-70)28-24-20-16-12-2)78-62-37-38-64-76-63(36-35-61(75(62)76)77(65)81(78)73(51)52)79-67(71-41-33-59(87-71)29-25-21-17-13-3)49-53-45-56(84(8,9)10)46-54-50-68(80(64)82(79)74(53)54)72-42-34-60(88-72)30-26-22-18-14-4/h31-50H,11-30H2,1-10H3.
What are the key properties of 2-[7,22-ditert-butyl-26,34,36-tris(5-hexylthiophen-2-yl)-11-decacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2(36),3,5(35),6,8,10,12,14,16,18,20,22,24,26,28(32),29,33-octadecaenyl]-5-hexylthiophene?
2-[7,22-ditert-butyl-26,34,36-tris(5-hexylthiophen-2-yl)-11-decacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2(36),3,5(35),6,8,10,12,14,16,18,20,22,24,26,28(32),29,33-octadecaenyl]-5-hexylthiophene has a molecular weight of 1227.91 g/mol, XLogP of 28.38, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7,22-ditert-butyl-26,34,36-tris(5-hexylthiophen-2-yl)-11-decacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2(36),3,5(35),6,8,10,12,14,16,18,20,22,24,26,28(32),29,33-octadecaenyl]-5-hexylthiophene is sourced from PubChem (CID 122550321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).