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

C70H36F6N2S3 — CID 139441753

IUPAC2,4,6-tri(dibenzothiophen-4-yl)-3-[2-(trifluoromethyl)carbazol-9-yl]-5-[2-(trifluoromethyl)-9H-fluoren-9-yl]benzonitrile
SMILESN#Cc1c(-c2cccc3c2sc2ccccc23)c(C2c3ccccc3-c3ccc(C(F)(F)F)cc32)c(-c2cccc3c2sc2ccccc23)c(-n2c3ccccc3c3ccc(C(F)(F)F)cc32)c1-c1cccc2c1sc1ccccc12
InChIInChI=1S/C70H36F6N2S3/c71-69(72,73)37-30-32-40-39-14-1-2-19-46(39)60(53(40)34-37)64-61(50-23-11-20-47-43-16-4-8-27-57(43)79-66(47)50)54(36-77)62(51-24-12-21-48-44-17-5-9-28-58(44)80-67(48)51)65(63(64)52-25-13-22-49-45-18-6-10-29-59(45)81-68(49)52)78-55-26-7-3-15-41(55)42-33-31-38(35-56(42)78)70(74,75)76/h1-35,60H
InChIKeyPNIPMXXERFUUKA-UHFFFAOYSA-N
MW1115.26 g/mol
LogP21.96
Rot. Bonds5

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

2,4,6-tri(dibenzothiophen-4-yl)-3-[2-(trifluoromethyl)carbazol-9-yl]-5-[2-(trifluoromethyl)-9H-fluoren-9-yl]benzonitrile (PubChem CID 139441753) has the molecular formula C70H36F6N2S3 and a molecular weight of 1115.26 g/mol. Its IUPAC name is 2,4,6-tri(dibenzothiophen-4-yl)-3-[2-(trifluoromethyl)carbazol-9-yl]-5-[2-(trifluoromethyl)-9H-fluoren-9-yl]benzonitrile.

Molecular Properties

Compound Name2,4,6-tri(dibenzothiophen-4-yl)-3-[2-(trifluoromethyl)carbazol-9-yl]-5-[2-(trifluoromethyl)-9H-fluoren-9-yl]benzonitrile
PubChem CID139441753
Molecular FormulaC70H36F6N2S3
Molecular Weight1115.26 g/mol
Exact Mass1114.19
IUPAC Name2,4,6-tri(dibenzothiophen-4-yl)-3-[2-(trifluoromethyl)carbazol-9-yl]-5-[2-(trifluoromethyl)-9H-fluoren-9-yl]benzonitrile
SMILESN#Cc1c(-c2cccc3c2sc2ccccc23)c(C2c3ccccc3-c3ccc(C(F)(F)F)cc32)c(-c2cccc3c2sc2ccccc23)c(-n2c3ccccc3c3ccc(C(F)(F)F)cc32)c1-c1cccc2c1sc1ccccc12
InChIInChI=1S/C70H36F6N2S3/c71-69(72,73)37-30-32-40-39-14-1-2-19-46(39)60(53(40)34-37)64-61(50-23-11-20-47-43-16-4-8-27-57(43)79-66(47)50)54(36-77)62(51-24-12-21-48-44-17-5-9-28-58(44)80-67(48)51)65(63(64)52-25-13-22-49-45-18-6-10-29-59(45)81-68(49)52)78-55-26-7-3-15-41(55)42-33-31-38(35-56(42)78)70(74,75)76/h1-35,60H
InChIKeyPNIPMXXERFUUKA-UHFFFAOYSA-N
XLogP21.96
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001115.26
LogP ≤ 521.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-tri(dibenzothiophen-4-yl)-3-[2-(trifluoromethyl)carbazol-9-yl]-5-[2-(trifluoromethyl)-9H-fluoren-9-yl]benzonitrile?
The IUPAC name of 2,4,6-tri(dibenzothiophen-4-yl)-3-[2-(trifluoromethyl)carbazol-9-yl]-5-[2-(trifluoromethyl)-9H-fluoren-9-yl]benzonitrile (CID 139441753) is 2,4,6-tri(dibenzothiophen-4-yl)-3-[2-(trifluoromethyl)carbazol-9-yl]-5-[2-(trifluoromethyl)-9H-fluoren-9-yl]benzonitrile.
What is the SMILES notation for 2,4,6-tri(dibenzothiophen-4-yl)-3-[2-(trifluoromethyl)carbazol-9-yl]-5-[2-(trifluoromethyl)-9H-fluoren-9-yl]benzonitrile?
The canonical SMILES for 2,4,6-tri(dibenzothiophen-4-yl)-3-[2-(trifluoromethyl)carbazol-9-yl]-5-[2-(trifluoromethyl)-9H-fluoren-9-yl]benzonitrile is N#Cc1c(-c2cccc3c2sc2ccccc23)c(C2c3ccccc3-c3ccc(C(F)(F)F)cc32)c(-c2cccc3c2sc2ccccc23)c(-n2c3ccccc3c3ccc(C(F)(F)F)cc32)c1-c1cccc2c1sc1ccccc12.
What is the InChIKey of 2,4,6-tri(dibenzothiophen-4-yl)-3-[2-(trifluoromethyl)carbazol-9-yl]-5-[2-(trifluoromethyl)-9H-fluoren-9-yl]benzonitrile?
The InChIKey is PNIPMXXERFUUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H36F6N2S3/c71-69(72,73)37-30-32-40-39-14-1-2-19-46(39)60(53(40)34-37)64-61(50-23-11-20-47-43-16-4-8-27-57(43)79-66(47)50)54(36-77)62(51-24-12-21-48-44-17-5-9-28-58(44)80-67(48)51)65(63(64)52-25-13-22-49-45-18-6-10-29-59(45)81-68(49)52)78-55-26-7-3-15-41(55)42-33-31-38(35-56(42)78)70(74,75)76/h1-35,60H.
What are the key properties of 2,4,6-tri(dibenzothiophen-4-yl)-3-[2-(trifluoromethyl)carbazol-9-yl]-5-[2-(trifluoromethyl)-9H-fluoren-9-yl]benzonitrile?
2,4,6-tri(dibenzothiophen-4-yl)-3-[2-(trifluoromethyl)carbazol-9-yl]-5-[2-(trifluoromethyl)-9H-fluoren-9-yl]benzonitrile has a molecular weight of 1115.26 g/mol, XLogP of 21.96, 5 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-(trifluoromethyl)carbazol-9-yl]-5-[2-(trifluoromethyl)-9H-fluoren-9-yl]benzonitrile is sourced from PubChem (CID 139441753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).