4-[5-[9-[bis(4-octoxyphenyl)methylidene]-7-phenylfluoren-2-yl]thiophen-2-yl]-5,6-dioctoxy-7-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazole

C84H96N2O4S3 — CID 122394214

IUPAC4-[5-[9-[bis(4-octoxyphenyl)methylidene]-7-phenylfluoren-2-yl]thiophen-2-yl]-5,6-dioctoxy-7-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazole
SMILESCCCCCCCCOc1ccc(C(=C2c3cc(-c4ccccc4)ccc3-c3ccc(-c4ccc(-c5c(OCCCCCCCC)c(OCCCCCCCC)c(-c6ccc(-c7ccccc7)s6)c6nsnc56)s4)cc32)c2ccc(OCCCCCCCC)cc2)cc1
InChIInChI=1S/C84H96N2O4S3/c1-5-9-13-17-21-31-55-87-67-45-39-63(40-46-67)77(64-41-47-68(48-42-64)88-56-32-22-18-14-10-6-2)78-71-59-65(61-35-27-25-28-36-61)43-49-69(71)70-50-44-66(60-72(70)78)74-52-54-76(92-74)80-82-81(85-93-86-82)79(75-53-51-73(91-75)62-37-29-26-30-38-62)83(89-57-33-23-19-15-11-7-3)84(80)90-58-34-24-20-16-12-8-4/h25-30,35-54,59-60H,5-24,31-34,55-58H2,1-4H3
InChIKeyBJCZEBKELGFOOW-UHFFFAOYSA-N
MW1293.90 g/mol
LogP26.09
Rot. Bonds39

About 4-[5-[9-[bis(4-octoxyphenyl)methylidene]-7-phenylfluoren-2-yl]thiophen-2-yl]-5,6-dioctoxy-7-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazole

4-[5-[9-[bis(4-octoxyphenyl)methylidene]-7-phenylfluoren-2-yl]thiophen-2-yl]-5,6-dioctoxy-7-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazole (PubChem CID 122394214) has the molecular formula C84H96N2O4S3 and a molecular weight of 1293.90 g/mol. Its IUPAC name is 4-[5-[9-[bis(4-octoxyphenyl)methylidene]-7-phenylfluoren-2-yl]thiophen-2-yl]-5,6-dioctoxy-7-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-[5-[9-[bis(4-octoxyphenyl)methylidene]-7-phenylfluoren-2-yl]thiophen-2-yl]-5,6-dioctoxy-7-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazole
PubChem CID122394214
Molecular FormulaC84H96N2O4S3
Molecular Weight1293.90 g/mol
Exact Mass1292.65
IUPAC Name4-[5-[9-[bis(4-octoxyphenyl)methylidene]-7-phenylfluoren-2-yl]thiophen-2-yl]-5,6-dioctoxy-7-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazole
SMILESCCCCCCCCOc1ccc(C(=C2c3cc(-c4ccccc4)ccc3-c3ccc(-c4ccc(-c5c(OCCCCCCCC)c(OCCCCCCCC)c(-c6ccc(-c7ccccc7)s6)c6nsnc56)s4)cc32)c2ccc(OCCCCCCCC)cc2)cc1
InChIInChI=1S/C84H96N2O4S3/c1-5-9-13-17-21-31-55-87-67-45-39-63(40-46-67)77(64-41-47-68(48-42-64)88-56-32-22-18-14-10-6-2)78-71-59-65(61-35-27-25-28-36-61)43-49-69(71)70-50-44-66(60-72(70)78)74-52-54-76(92-74)80-82-81(85-93-86-82)79(75-53-51-73(91-75)62-37-29-26-30-38-62)83(89-57-33-23-19-15-11-7-3)84(80)90-58-34-24-20-16-12-8-4/h25-30,35-54,59-60H,5-24,31-34,55-58H2,1-4H3
InChIKeyBJCZEBKELGFOOW-UHFFFAOYSA-N
XLogP26.09
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds39
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001293.90
LogP ≤ 526.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[9-[bis(4-octoxyphenyl)methylidene]-7-phenylfluoren-2-yl]thiophen-2-yl]-5,6-dioctoxy-7-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazole?
The IUPAC name of 4-[5-[9-[bis(4-octoxyphenyl)methylidene]-7-phenylfluoren-2-yl]thiophen-2-yl]-5,6-dioctoxy-7-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazole (CID 122394214) is 4-[5-[9-[bis(4-octoxyphenyl)methylidene]-7-phenylfluoren-2-yl]thiophen-2-yl]-5,6-dioctoxy-7-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-[5-[9-[bis(4-octoxyphenyl)methylidene]-7-phenylfluoren-2-yl]thiophen-2-yl]-5,6-dioctoxy-7-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazole?
The canonical SMILES for 4-[5-[9-[bis(4-octoxyphenyl)methylidene]-7-phenylfluoren-2-yl]thiophen-2-yl]-5,6-dioctoxy-7-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazole is CCCCCCCCOc1ccc(C(=C2c3cc(-c4ccccc4)ccc3-c3ccc(-c4ccc(-c5c(OCCCCCCCC)c(OCCCCCCCC)c(-c6ccc(-c7ccccc7)s6)c6nsnc56)s4)cc32)c2ccc(OCCCCCCCC)cc2)cc1.
What is the InChIKey of 4-[5-[9-[bis(4-octoxyphenyl)methylidene]-7-phenylfluoren-2-yl]thiophen-2-yl]-5,6-dioctoxy-7-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazole?
The InChIKey is BJCZEBKELGFOOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H96N2O4S3/c1-5-9-13-17-21-31-55-87-67-45-39-63(40-46-67)77(64-41-47-68(48-42-64)88-56-32-22-18-14-10-6-2)78-71-59-65(61-35-27-25-28-36-61)43-49-69(71)70-50-44-66(60-72(70)78)74-52-54-76(92-74)80-82-81(85-93-86-82)79(75-53-51-73(91-75)62-37-29-26-30-38-62)83(89-57-33-23-19-15-11-7-3)84(80)90-58-34-24-20-16-12-8-4/h25-30,35-54,59-60H,5-24,31-34,55-58H2,1-4H3.
What are the key properties of 4-[5-[9-[bis(4-octoxyphenyl)methylidene]-7-phenylfluoren-2-yl]thiophen-2-yl]-5,6-dioctoxy-7-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazole?
4-[5-[9-[bis(4-octoxyphenyl)methylidene]-7-phenylfluoren-2-yl]thiophen-2-yl]-5,6-dioctoxy-7-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazole has a molecular weight of 1293.90 g/mol, XLogP of 26.09, 39 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[9-[bis(4-octoxyphenyl)methylidene]-7-phenylfluoren-2-yl]thiophen-2-yl]-5,6-dioctoxy-7-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazole is sourced from PubChem (CID 122394214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).