2,4,6-tri(dibenzothiophen-4-yl)-3-[2-(1,1-difluoroethyl)-9H-fluoren-9-yl]-5-[2-(trifluoromethyl)carbazol-9-yl]benzonitrile

C71H39F5N2S3 — CID 160546594

IUPAC2,4,6-tri(dibenzothiophen-4-yl)-3-[2-(1,1-difluoroethyl)-9H-fluoren-9-yl]-5-[2-(trifluoromethyl)carbazol-9-yl]benzonitrile
SMILESCC(F)(F)c1ccc2c(c1)C(c1c(-c3cccc4c3sc3ccccc34)c(C#N)c(-c3cccc4c3sc3ccccc34)c(-n3c4ccccc4c4ccc(C(F)(F)F)cc43)c1-c1cccc3c1sc1ccccc13)c1ccccc1-2
InChIInChI=1S/C71H39F5N2S3/c1-70(72,73)38-31-33-41-40-15-2-3-20-47(40)61(54(41)35-38)65-62(51-24-12-21-48-44-17-5-9-28-58(44)79-67(48)51)55(37-77)63(52-25-13-22-49-45-18-6-10-29-59(45)80-68(49)52)66(64(65)53-26-14-23-50-46-19-7-11-30-60(46)81-69(50)53)78-56-27-8-4-16-42(56)43-34-32-39(36-57(43)78)71(74,75)76/h2-36,61H,1H3
InChIKeySRDYTWKPZUIAGD-UHFFFAOYSA-N
MW1111.30 g/mol
LogP22.05
Rot. Bonds6

About 2,4,6-tri(dibenzothiophen-4-yl)-3-[2-(1,1-difluoroethyl)-9H-fluoren-9-yl]-5-[2-(trifluoromethyl)carbazol-9-yl]benzonitrile

2,4,6-tri(dibenzothiophen-4-yl)-3-[2-(1,1-difluoroethyl)-9H-fluoren-9-yl]-5-[2-(trifluoromethyl)carbazol-9-yl]benzonitrile (PubChem CID 160546594) has the molecular formula C71H39F5N2S3 and a molecular weight of 1111.30 g/mol. Its IUPAC name is 2,4,6-tri(dibenzothiophen-4-yl)-3-[2-(1,1-difluoroethyl)-9H-fluoren-9-yl]-5-[2-(trifluoromethyl)carbazol-9-yl]benzonitrile.

Molecular Properties

Compound Name2,4,6-tri(dibenzothiophen-4-yl)-3-[2-(1,1-difluoroethyl)-9H-fluoren-9-yl]-5-[2-(trifluoromethyl)carbazol-9-yl]benzonitrile
PubChem CID160546594
Molecular FormulaC71H39F5N2S3
Molecular Weight1111.30 g/mol
Exact Mass1110.22
IUPAC Name2,4,6-tri(dibenzothiophen-4-yl)-3-[2-(1,1-difluoroethyl)-9H-fluoren-9-yl]-5-[2-(trifluoromethyl)carbazol-9-yl]benzonitrile
SMILESCC(F)(F)c1ccc2c(c1)C(c1c(-c3cccc4c3sc3ccccc34)c(C#N)c(-c3cccc4c3sc3ccccc34)c(-n3c4ccccc4c4ccc(C(F)(F)F)cc43)c1-c1cccc3c1sc1ccccc13)c1ccccc1-2
InChIInChI=1S/C71H39F5N2S3/c1-70(72,73)38-31-33-41-40-15-2-3-20-47(40)61(54(41)35-38)65-62(51-24-12-21-48-44-17-5-9-28-58(44)79-67(48)51)55(37-77)63(52-25-13-22-49-45-18-6-10-29-59(45)80-68(49)52)66(64(65)53-26-14-23-50-46-19-7-11-30-60(46)81-69(50)53)78-56-27-8-4-16-42(56)43-34-32-39(36-57(43)78)71(74,75)76/h2-36,61H,1H3
InChIKeySRDYTWKPZUIAGD-UHFFFAOYSA-N
XLogP22.05
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001111.30
LogP ≤ 522.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2,4,6-tri(dibenzothiophen-4-yl)-3-[2-(1,1-difluoroethyl)-9H-fluoren-9-yl]-5-[2-(trifluoromethyl)carbazol-9-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
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
N-[4-[9-(4-fluorophenyl)carbazol-3-yl]phenyl]-N-(4-phenylphenyl)-8,9-dihydrodibenzothiophen-2-amine
CID 68230341
N-(4-dibenzothiophen-4-ylphenyl)-N-[4-[9-(4-fluorophenyl)carbazol-3-yl]phenyl]-4-phenylaniline
CID 68230343
4-(Fluoromethyl)-2-methyl-1-[[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]indole-5-carbonitrile
CID 68244308
3-Dibenzothiophen-4-yl-9-[4-(3-dibenzothiophen-4-ylcarbazol-9-yl)-2,5-difluorophenyl]carbazole
CID 71004821
3-Dibenzothiophen-4-yl-9-[3-(3-dibenzothiophen-4-ylcarbazol-9-yl)-5-fluorophenyl]carbazole
CID 71004829
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
3-Dibenzothiophen-4-yl-9-[4-(3-dibenzothiophen-4-ylcarbazol-9-yl)-2-fluorophenyl]carbazole
CID 71004845
3-Dibenzothiophen-4-yl-9-[3-(3-dibenzothiophen-4-ylcarbazol-9-yl)-2-fluorophenyl]carbazole
CID 71005035
3-Dibenzothiophen-4-yl-9-[4-[10-[4-(trifluoromethyl)phenyl]anthracen-9-yl]phenyl]carbazole
CID 87156532

Frequently Asked Questions

What is the IUPAC name of 2,4,6-tri(dibenzothiophen-4-yl)-3-[2-(1,1-difluoroethyl)-9H-fluoren-9-yl]-5-[2-(trifluoromethyl)carbazol-9-yl]benzonitrile?
The IUPAC name of 2,4,6-tri(dibenzothiophen-4-yl)-3-[2-(1,1-difluoroethyl)-9H-fluoren-9-yl]-5-[2-(trifluoromethyl)carbazol-9-yl]benzonitrile (CID 160546594) is 2,4,6-tri(dibenzothiophen-4-yl)-3-[2-(1,1-difluoroethyl)-9H-fluoren-9-yl]-5-[2-(trifluoromethyl)carbazol-9-yl]benzonitrile.
What is the SMILES notation for 2,4,6-tri(dibenzothiophen-4-yl)-3-[2-(1,1-difluoroethyl)-9H-fluoren-9-yl]-5-[2-(trifluoromethyl)carbazol-9-yl]benzonitrile?
The canonical SMILES for 2,4,6-tri(dibenzothiophen-4-yl)-3-[2-(1,1-difluoroethyl)-9H-fluoren-9-yl]-5-[2-(trifluoromethyl)carbazol-9-yl]benzonitrile is CC(F)(F)c1ccc2c(c1)C(c1c(-c3cccc4c3sc3ccccc34)c(C#N)c(-c3cccc4c3sc3ccccc34)c(-n3c4ccccc4c4ccc(C(F)(F)F)cc43)c1-c1cccc3c1sc1ccccc13)c1ccccc1-2.
What is the InChIKey of 2,4,6-tri(dibenzothiophen-4-yl)-3-[2-(1,1-difluoroethyl)-9H-fluoren-9-yl]-5-[2-(trifluoromethyl)carbazol-9-yl]benzonitrile?
The InChIKey is SRDYTWKPZUIAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H39F5N2S3/c1-70(72,73)38-31-33-41-40-15-2-3-20-47(40)61(54(41)35-38)65-62(51-24-12-21-48-44-17-5-9-28-58(44)79-67(48)51)55(37-77)63(52-25-13-22-49-45-18-6-10-29-59(45)80-68(49)52)66(64(65)53-26-14-23-50-46-19-7-11-30-60(46)81-69(50)53)78-56-27-8-4-16-42(56)43-34-32-39(36-57(43)78)71(74,75)76/h2-36,61H,1H3.
What are the key properties of 2,4,6-tri(dibenzothiophen-4-yl)-3-[2-(1,1-difluoroethyl)-9H-fluoren-9-yl]-5-[2-(trifluoromethyl)carbazol-9-yl]benzonitrile?
2,4,6-tri(dibenzothiophen-4-yl)-3-[2-(1,1-difluoroethyl)-9H-fluoren-9-yl]-5-[2-(trifluoromethyl)carbazol-9-yl]benzonitrile has a molecular weight of 1111.30 g/mol, XLogP of 22.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tri(dibenzothiophen-4-yl)-3-[2-(1,1-difluoroethyl)-9H-fluoren-9-yl]-5-[2-(trifluoromethyl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 160546594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).