4-[5,6-difluoro-4-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-N,N-bis[4-[5,6-difluoro-4-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]phenyl]aniline

C108H90F6N10S6 — CID 132937916

About 4-[5,6-difluoro-4-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-N,N-bis[4-[5,6-difluoro-4-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]phenyl]aniline

4-[5,6-difluoro-4-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-N,N-bis[4-[5,6-difluoro-4-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]phenyl]aniline (PubChem CID 132937916) has the molecular formula C108H90F6N10S6 and a molecular weight of 1834.37 g/mol. Its IUPAC name is 4-[5,6-difluoro-4-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-N,N-bis[4-[5,6-difluoro-4-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]phenyl]aniline.

Molecular Properties

• Compound Name: 4-[5,6-difluoro-4-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-N,N-bis[4-[5,6-difluoro-4-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]phenyl]aniline
• PubChem CID: 132937916
• Molecular Formula: C108H90F6N10S6
• Molecular Weight: 1834.37 g/mol
• Exact Mass: 1832.56
• IUPAC Name: 4-[5,6-difluoro-4-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-N,N-bis[4-[5,6-difluoro-4-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]phenyl]aniline
• SMILES: CCCCCCCCn1c2ccccc2c2cc(-c3ccc(-c4c(F)c(F)c(-c5ccc(N(c6ccc(-c7c(F)c(F)c(-c8ccc(-c9ccc%10c(c9)c9ccccc9n%10CCCCCCCC)s8)c8nsnc78)cc6)c6ccc(-c7c(F)c(F)c(-c8ccc(-c9ccc%10c(c9)c9ccccc9n%10CCCCCCCC)s8)c8nsnc78)cc6)cc5)c5nsnc45)s3)ccc21
• InChI: InChI=1S/C108H90F6N10S6/c1-4-7-10-13-16-25-58-121-79-31-22-19-28-73(79)76-61-67(40-49-82(76)121)85-52-55-88(125-85)94-100(112)97(109)91(103-106(94)118-128-115-103)64-34-43-70(44-35-64)124(71-45-36-65(37-46-71)92-98(110)101(113)95(107-104(92)116-129-119-107)89-56-53-86(126-89)68-41-50-83-77(62-68)74-29-20-23-32-80(74)122(83)59-26-17-14-11-8-5-2)72-47-38-66(39-48-72)93-99(111)102(114)96(108-105(93)117-130-120-108)90-57-54-87(127-90)69-42-51-84-78(63-69)75-30-21-24-33-81(75)123(84)60-27-18-15-12-9-6-3/h19-24,28-57,61-63H,4-18,25-27,58-60H2,1-3H3
• InChIKey: XRGMFHQXYKCUCC-UHFFFAOYSA-N
• XLogP: 34.60
• TPSA: 95.37 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 33
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1834.37
LogP ≤ 5	34.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5,6-difluoro-4-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-N,N-bis[4-[5,6-difluoro-4-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]phenyl]aniline?

The IUPAC name of 4-[5,6-difluoro-4-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-N,N-bis[4-[5,6-difluoro-4-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]phenyl]aniline (CID 132937916) is 4-[5,6-difluoro-4-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-N,N-bis[4-[5,6-difluoro-4-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]phenyl]aniline.

What is the SMILES notation for 4-[5,6-difluoro-4-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-N,N-bis[4-[5,6-difluoro-4-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]phenyl]aniline?

The canonical SMILES for 4-[5,6-difluoro-4-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-N,N-bis[4-[5,6-difluoro-4-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]phenyl]aniline is CCCCCCCCn1c2ccccc2c2cc(-c3ccc(-c4c(F)c(F)c(-c5ccc(N(c6ccc(-c7c(F)c(F)c(-c8ccc(-c9ccc%10c(c9)c9ccccc9n%10CCCCCCCC)s8)c8nsnc78)cc6)c6ccc(-c7c(F)c(F)c(-c8ccc(-c9ccc%10c(c9)c9ccccc9n%10CCCCCCCC)s8)c8nsnc78)cc6)cc5)c5nsnc45)s3)ccc21.

What is the InChIKey of 4-[5,6-difluoro-4-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-N,N-bis[4-[5,6-difluoro-4-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]phenyl]aniline?

The InChIKey is XRGMFHQXYKCUCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C108H90F6N10S6/c1-4-7-10-13-16-25-58-121-79-31-22-19-28-73(79)76-61-67(40-49-82(76)121)85-52-55-88(125-85)94-100(112)97(109)91(103-106(94)118-128-115-103)64-34-43-70(44-35-64)124(71-45-36-65(37-46-71)92-98(110)101(113)95(107-104(92)116-129-119-107)89-56-53-86(126-89)68-41-50-83-77(62-68)74-29-20-23-32-80(74)122(83)59-26-17-14-11-8-5-2)72-47-38-66(39-48-72)93-99(111)102(114)96(108-105(93)117-130-120-108)90-57-54-87(127-90)69-42-51-84-78(63-69)75-30-21-24-33-81(75)123(84)60-27-18-15-12-9-6-3/h19-24,28-57,61-63H,4-18,25-27,58-60H2,1-3H3.

What are the key properties of 4-[5,6-difluoro-4-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-N,N-bis[4-[5,6-difluoro-4-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]phenyl]aniline?

4-[5,6-difluoro-4-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-N,N-bis[4-[5,6-difluoro-4-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]phenyl]aniline has a molecular weight of 1834.37 g/mol, XLogP of 34.60, 33 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5,6-difluoro-4-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-N,N-bis[4-[5,6-difluoro-4-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]phenyl]aniline is sourced from PubChem (CID 132937916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).