4-[5-[3,6-difluoro-9-(2-hexyldecyl)-7-phenylcarbazol-2-yl]thiophen-2-yl]-5,6-dioctoxy-7-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazole

C70H85F2N3O2S3 — CID 122394215

IUPAC4-[5-[3,6-difluoro-9-(2-hexyldecyl)-7-phenylcarbazol-2-yl]thiophen-2-yl]-5,6-dioctoxy-7-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazole
SMILESCCCCCCCCOc1c(OCCCCCCCC)c(-c2ccc(-c3cc4c(cc3F)c3cc(F)c(-c5ccccc5)cc3n4CC(CCCCCC)CCCCCCCC)s2)c2nsnc2c1-c1ccc(-c2ccccc2)s1
InChIInChI=1S/C70H85F2N3O2S3/c1-5-9-13-17-20-26-34-50(33-25-16-12-8-4)49-75-59-47-53(51-35-27-23-28-36-51)57(71)45-54(59)55-46-58(72)56(48-60(55)75)62-40-42-64(79-62)66-68-67(73-80-74-68)65(63-41-39-61(78-63)52-37-29-24-30-38-52)69(76-43-31-21-18-14-10-6-2)70(66)77-44-32-22-19-15-11-7-3/h23-24,27-30,35-42,45-48,50H,5-22,25-26,31-34,43-44,49H2,1-4H3
InChIKeyFVELDKZCDBMRPD-UHFFFAOYSA-N
MW1134.67 g/mol
LogP23.35
Rot. Bonds35

About 4-[5-[3,6-difluoro-9-(2-hexyldecyl)-7-phenylcarbazol-2-yl]thiophen-2-yl]-5,6-dioctoxy-7-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazole

4-[5-[3,6-difluoro-9-(2-hexyldecyl)-7-phenylcarbazol-2-yl]thiophen-2-yl]-5,6-dioctoxy-7-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazole (PubChem CID 122394215) has the molecular formula C70H85F2N3O2S3 and a molecular weight of 1134.67 g/mol. Its IUPAC name is 4-[5-[3,6-difluoro-9-(2-hexyldecyl)-7-phenylcarbazol-2-yl]thiophen-2-yl]-5,6-dioctoxy-7-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-[5-[3,6-difluoro-9-(2-hexyldecyl)-7-phenylcarbazol-2-yl]thiophen-2-yl]-5,6-dioctoxy-7-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazole
PubChem CID122394215
Molecular FormulaC70H85F2N3O2S3
Molecular Weight1134.67 g/mol
Exact Mass1133.58
IUPAC Name4-[5-[3,6-difluoro-9-(2-hexyldecyl)-7-phenylcarbazol-2-yl]thiophen-2-yl]-5,6-dioctoxy-7-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazole
SMILESCCCCCCCCOc1c(OCCCCCCCC)c(-c2ccc(-c3cc4c(cc3F)c3cc(F)c(-c5ccccc5)cc3n4CC(CCCCCC)CCCCCCCC)s2)c2nsnc2c1-c1ccc(-c2ccccc2)s1
InChIInChI=1S/C70H85F2N3O2S3/c1-5-9-13-17-20-26-34-50(33-25-16-12-8-4)49-75-59-47-53(51-35-27-23-28-36-51)57(71)45-54(59)55-46-58(72)56(48-60(55)75)62-40-42-64(79-62)66-68-67(73-80-74-68)65(63-41-39-61(78-63)52-37-29-24-30-38-52)69(76-43-31-21-18-14-10-6-2)70(66)77-44-32-22-19-15-11-7-3/h23-24,27-30,35-42,45-48,50H,5-22,25-26,31-34,43-44,49H2,1-4H3
InChIKeyFVELDKZCDBMRPD-UHFFFAOYSA-N
XLogP23.35
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds35
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001134.67
LogP ≤ 523.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[5-[3,6-difluoro-9-(2-hexyldecyl)-7-phenylcarbazol-2-yl]thiophen-2-yl]-5,6-dioctoxy-7-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[3,6-difluoro-9-(2-hexyldecyl)-7-phenylcarbazol-2-yl]thiophen-2-yl]-5,6-dioctoxy-7-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazole?
The IUPAC name of 4-[5-[3,6-difluoro-9-(2-hexyldecyl)-7-phenylcarbazol-2-yl]thiophen-2-yl]-5,6-dioctoxy-7-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazole (CID 122394215) is 4-[5-[3,6-difluoro-9-(2-hexyldecyl)-7-phenylcarbazol-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-[3,6-difluoro-9-(2-hexyldecyl)-7-phenylcarbazol-2-yl]thiophen-2-yl]-5,6-dioctoxy-7-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazole?
The canonical SMILES for 4-[5-[3,6-difluoro-9-(2-hexyldecyl)-7-phenylcarbazol-2-yl]thiophen-2-yl]-5,6-dioctoxy-7-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazole is CCCCCCCCOc1c(OCCCCCCCC)c(-c2ccc(-c3cc4c(cc3F)c3cc(F)c(-c5ccccc5)cc3n4CC(CCCCCC)CCCCCCCC)s2)c2nsnc2c1-c1ccc(-c2ccccc2)s1.
What is the InChIKey of 4-[5-[3,6-difluoro-9-(2-hexyldecyl)-7-phenylcarbazol-2-yl]thiophen-2-yl]-5,6-dioctoxy-7-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazole?
The InChIKey is FVELDKZCDBMRPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H85F2N3O2S3/c1-5-9-13-17-20-26-34-50(33-25-16-12-8-4)49-75-59-47-53(51-35-27-23-28-36-51)57(71)45-54(59)55-46-58(72)56(48-60(55)75)62-40-42-64(79-62)66-68-67(73-80-74-68)65(63-41-39-61(78-63)52-37-29-24-30-38-52)69(76-43-31-21-18-14-10-6-2)70(66)77-44-32-22-19-15-11-7-3/h23-24,27-30,35-42,45-48,50H,5-22,25-26,31-34,43-44,49H2,1-4H3.
What are the key properties of 4-[5-[3,6-difluoro-9-(2-hexyldecyl)-7-phenylcarbazol-2-yl]thiophen-2-yl]-5,6-dioctoxy-7-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazole?
4-[5-[3,6-difluoro-9-(2-hexyldecyl)-7-phenylcarbazol-2-yl]thiophen-2-yl]-5,6-dioctoxy-7-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazole has a molecular weight of 1134.67 g/mol, XLogP of 23.35, 35 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3,6-difluoro-9-(2-hexyldecyl)-7-phenylcarbazol-2-yl]thiophen-2-yl]-5,6-dioctoxy-7-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazole is sourced from PubChem (CID 122394215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).