4-[5-fluoro-7-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-N,N-bis[4-[5-fluoro-7-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]phenyl]aniline

C108H93F3N10S6 — CID 132937915

IUPAC4-[5-fluoro-7-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-N,N-bis[4-[5-fluoro-7-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]phenyl]aniline
SMILESCCCCCCCCn1c2ccccc2c2cc(-c3ccc(-c4cc(F)c(-c5ccc(N(c6ccc(-c7c(F)cc(-c8ccc(-c9ccc%10c(c9)c9ccccc9n%10CCCCCCCC)s8)c8nsnc78)cc6)c6ccc(-c7c(F)cc(-c8ccc(-c9ccc%10c(c9)c9ccccc9n%10CCCCCCCC)s8)c8nsnc78)cc6)cc5)c5nsnc45)s3)ccc21
InChIInChI=1S/C108H93F3N10S6/c1-4-7-10-13-16-25-58-118-88-31-22-19-28-76(88)79-61-70(40-49-91(79)118)94-52-55-97(122-94)82-64-85(109)100(106-103(82)112-125-115-106)67-34-43-73(44-35-67)121(74-45-36-68(37-46-74)101-86(110)65-83(104-107(101)116-126-113-104)98-56-53-95(123-98)71-41-50-92-80(62-71)77-29-20-23-32-89(77)119(92)59-26-17-14-11-8-5-2)75-47-38-69(39-48-75)102-87(111)66-84(105-108(102)117-127-114-105)99-57-54-96(124-99)72-42-51-93-81(63-72)78-30-21-24-33-90(78)120(93)60-27-18-15-12-9-6-3/h19-24,28-57,61-66H,4-18,25-27,58-60H2,1-3H3
InChIKeyZNQCHFZEMWQZOM-UHFFFAOYSA-N
MW1780.40 g/mol
LogP34.18
Rot. Bonds33

About 4-[5-fluoro-7-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-N,N-bis[4-[5-fluoro-7-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]phenyl]aniline

4-[5-fluoro-7-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-N,N-bis[4-[5-fluoro-7-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]phenyl]aniline (PubChem CID 132937915) has the molecular formula C108H93F3N10S6 and a molecular weight of 1780.40 g/mol. Its IUPAC name is 4-[5-fluoro-7-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-N,N-bis[4-[5-fluoro-7-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]phenyl]aniline.

Molecular Properties

Compound Name4-[5-fluoro-7-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-N,N-bis[4-[5-fluoro-7-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]phenyl]aniline
PubChem CID132937915
Molecular FormulaC108H93F3N10S6
Molecular Weight1780.40 g/mol
Exact Mass1778.59
IUPAC Name4-[5-fluoro-7-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-N,N-bis[4-[5-fluoro-7-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]phenyl]aniline
SMILESCCCCCCCCn1c2ccccc2c2cc(-c3ccc(-c4cc(F)c(-c5ccc(N(c6ccc(-c7c(F)cc(-c8ccc(-c9ccc%10c(c9)c9ccccc9n%10CCCCCCCC)s8)c8nsnc78)cc6)c6ccc(-c7c(F)cc(-c8ccc(-c9ccc%10c(c9)c9ccccc9n%10CCCCCCCC)s8)c8nsnc78)cc6)cc5)c5nsnc45)s3)ccc21
InChIInChI=1S/C108H93F3N10S6/c1-4-7-10-13-16-25-58-118-88-31-22-19-28-76(88)79-61-70(40-49-91(79)118)94-52-55-97(122-94)82-64-85(109)100(106-103(82)112-125-115-106)67-34-43-73(44-35-67)121(74-45-36-68(37-46-74)101-86(110)65-83(104-107(101)116-126-113-104)98-56-53-95(123-98)71-41-50-92-80(62-71)77-29-20-23-32-89(77)119(92)59-26-17-14-11-8-5-2)75-47-38-69(39-48-75)102-87(111)66-84(105-108(102)117-127-114-105)99-57-54-96(124-99)72-42-51-93-81(63-72)78-30-21-24-33-90(78)120(93)60-27-18-15-12-9-6-3/h19-24,28-57,61-66H,4-18,25-27,58-60H2,1-3H3
InChIKeyZNQCHFZEMWQZOM-UHFFFAOYSA-N
XLogP34.18
TPSA95.37 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds33
Heavy Atoms127
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001780.40
LogP ≤ 534.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 4-[5-fluoro-7-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-N,N-bis[4-[5-fluoro-7-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]phenyl]aniline with MolForge

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Related Compounds

1,2-Bis[2-methyl-5-(9-ethyl-9H-carbazole-3-yl)-3-thienyl]-3,3,4,4,5,5-hexafluoro-1-cyclopentene
CID 102047352
4H4Tididf
CID 139049060
2-[5-[2,3-Bis(4-fluorophenyl)-8-(5-methylthiophen-2-yl)quinoxalin-5-yl]thiophen-2-yl]-7-methyl-9-octylcarbazole
CID 58500519
2-[5-[2,3-Bis(4-fluorophenyl)-8-(5-methylthiophen-2-yl)quinoxalin-5-yl]thiophen-2-yl]-9-heptadecan-9-yl-7-methylcarbazole
CID 58500619
2-[5-[6,7-Difluoro-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxalin-5-yl]thiophen-2-yl]-7-methyl-9-octylcarbazole
CID 58500644
2-[5-[6,7-Difluoro-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxalin-5-yl]thiophen-2-yl]-9-hexyl-7-methylcarbazole
CID 58500691
9-[4-[3-[4-[3,6-Bis(trifluoromethyl)carbazol-9-yl]phenyl]-5-[5-(5-carbazol-9-yl-3,4-dimethylthiophen-2-yl)-3,4-dimethylthiophen-2-yl]phenyl]phenyl]-3,6-bis(trifluoromethyl)carbazole
CID 58960685
3-Dibenzothiophen-4-yl-9-[3-[5-(3-dibenzothiophen-4-ylcarbazol-9-yl)-2-fluorophenyl]-4-fluorophenyl]carbazole
CID 71004833
3-Dibenzothiophen-4-yl-9-[3-[5-(3-dibenzothiophen-4-ylcarbazol-9-yl)-2-fluorophenyl]phenyl]carbazole
CID 71004837
9-Heptadecan-9-yl-2-methyl-7-[5-[8-(5-methylthiophen-2-yl)-2,3-bis[4-(trifluoromethyl)phenyl]quinoxalin-5-yl]thiophen-2-yl]carbazole
CID 88981097
9-Heptadecan-9-yl-2-methyl-7-[5-[8-(5-methylthiophen-2-yl)-2,3-bis[3-(trifluoromethyl)phenyl]quinoxalin-5-yl]thiophen-2-yl]carbazole
CID 88981100
4-[5-[7-[3-Dodecyl-5-[7-(4-dodecyl-5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-9-heptadecan-9-ylcarbazol-2-yl]thiophen-2-yl]-5,6-difluoro-7-[5-(9-heptadecan-9-yl-7-methylcarbazol-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole
CID 89738346

Frequently Asked Questions

What is the IUPAC name of 4-[5-fluoro-7-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-N,N-bis[4-[5-fluoro-7-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]phenyl]aniline?
The IUPAC name of 4-[5-fluoro-7-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-N,N-bis[4-[5-fluoro-7-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]phenyl]aniline (CID 132937915) is 4-[5-fluoro-7-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-N,N-bis[4-[5-fluoro-7-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]phenyl]aniline.
What is the SMILES notation for 4-[5-fluoro-7-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-N,N-bis[4-[5-fluoro-7-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]phenyl]aniline?
The canonical SMILES for 4-[5-fluoro-7-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-N,N-bis[4-[5-fluoro-7-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]phenyl]aniline is CCCCCCCCn1c2ccccc2c2cc(-c3ccc(-c4cc(F)c(-c5ccc(N(c6ccc(-c7c(F)cc(-c8ccc(-c9ccc%10c(c9)c9ccccc9n%10CCCCCCCC)s8)c8nsnc78)cc6)c6ccc(-c7c(F)cc(-c8ccc(-c9ccc%10c(c9)c9ccccc9n%10CCCCCCCC)s8)c8nsnc78)cc6)cc5)c5nsnc45)s3)ccc21.
What is the InChIKey of 4-[5-fluoro-7-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-N,N-bis[4-[5-fluoro-7-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]phenyl]aniline?
The InChIKey is ZNQCHFZEMWQZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C108H93F3N10S6/c1-4-7-10-13-16-25-58-118-88-31-22-19-28-76(88)79-61-70(40-49-91(79)118)94-52-55-97(122-94)82-64-85(109)100(106-103(82)112-125-115-106)67-34-43-73(44-35-67)121(74-45-36-68(37-46-74)101-86(110)65-83(104-107(101)116-126-113-104)98-56-53-95(123-98)71-41-50-92-80(62-71)77-29-20-23-32-89(77)119(92)59-26-17-14-11-8-5-2)75-47-38-69(39-48-75)102-87(111)66-84(105-108(102)117-127-114-105)99-57-54-96(124-99)72-42-51-93-81(63-72)78-30-21-24-33-90(78)120(93)60-27-18-15-12-9-6-3/h19-24,28-57,61-66H,4-18,25-27,58-60H2,1-3H3.
What are the key properties of 4-[5-fluoro-7-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-N,N-bis[4-[5-fluoro-7-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]phenyl]aniline?
4-[5-fluoro-7-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-N,N-bis[4-[5-fluoro-7-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]phenyl]aniline has a molecular weight of 1780.40 g/mol, XLogP of 34.18, 33 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-fluoro-7-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-N,N-bis[4-[5-fluoro-7-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]phenyl]aniline is sourced from PubChem (CID 132937915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).