4-[3,6-bis(triphenyl-λ4-sulfanyl)carbazol-9-yl]-3-(trifluoromethyl)benzonitrile

C56H39F3N2S2 — CID 138645638

IUPAC4-[3,6-bis(triphenyl-λ4-sulfanyl)carbazol-9-yl]-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(-n2c3ccc(S(c4ccccc4)(c4ccccc4)c4ccccc4)cc3c3cc(S(c4ccccc4)(c4ccccc4)c4ccccc4)ccc32)c(C(F)(F)F)c1
InChIInChI=1S/C56H39F3N2S2/c57-56(58,59)52-37-41(40-60)31-34-55(52)61-53-35-32-48(62(42-19-7-1-8-20-42,43-21-9-2-10-22-43)44-23-11-3-12-24-44)38-50(53)51-39-49(33-36-54(51)61)63(45-25-13-4-14-26-45,46-27-15-5-16-28-46)47-29-17-6-18-30-47/h1-39H
InChIKeyDBVNWYVBMIWAEF-UHFFFAOYSA-N
MW861.07 g/mol
LogP16.36
Rot. Bonds9

About 4-[3,6-bis(triphenyl-λ4-sulfanyl)carbazol-9-yl]-3-(trifluoromethyl)benzonitrile

4-[3,6-bis(triphenyl-λ4-sulfanyl)carbazol-9-yl]-3-(trifluoromethyl)benzonitrile (PubChem CID 138645638) has the molecular formula C56H39F3N2S2 and a molecular weight of 861.07 g/mol. Its IUPAC name is 4-[3,6-bis(triphenyl-λ4-sulfanyl)carbazol-9-yl]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[3,6-bis(triphenyl-λ4-sulfanyl)carbazol-9-yl]-3-(trifluoromethyl)benzonitrile
PubChem CID138645638
Molecular FormulaC56H39F3N2S2
Molecular Weight861.07 g/mol
Exact Mass860.25
IUPAC Name4-[3,6-bis(triphenyl-λ4-sulfanyl)carbazol-9-yl]-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(-n2c3ccc(S(c4ccccc4)(c4ccccc4)c4ccccc4)cc3c3cc(S(c4ccccc4)(c4ccccc4)c4ccccc4)ccc32)c(C(F)(F)F)c1
InChIInChI=1S/C56H39F3N2S2/c57-56(58,59)52-37-41(40-60)31-34-55(52)61-53-35-32-48(62(42-19-7-1-8-20-42,43-21-9-2-10-22-43)44-23-11-3-12-24-44)38-50(53)51-39-49(33-36-54(51)61)63(45-25-13-4-14-26-45,46-27-15-5-16-28-46)47-29-17-6-18-30-47/h1-39H
InChIKeyDBVNWYVBMIWAEF-UHFFFAOYSA-N
XLogP16.36
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.07
LogP ≤ 516.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[2-[3-[4-carbazol-9-yl-3-(trifluoromethyl)phenyl]carbazol-9-yl]-5-cyanophenyl]-3-(trifluoromethyl)benzonitrile
CID 164744024
4-(3-methoxy-6-methylcarbazol-9-yl)-3-(trifluoromethyl)benzonitrile
CID 149290836
3-[4-[2,6-bis(trifluoromethyl)phenyl]-2-(3,6-diphenylcarbazol-9-yl)phenyl]-4-(3,6-diphenylcarbazol-9-yl)benzonitrile
CID 138499752
3-[5-[2,6-bis(trifluoromethyl)phenyl]-2-(3-phenylcarbazol-9-yl)phenyl]-4-(3-phenylcarbazol-9-yl)benzonitrile
CID 138500021
9-[5-[3-(2-cyanocarbazol-9-yl)-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]carbazole-2-carbonitrile
CID 138736023
triphenyl-[9-phenyl-6-(triphenyl-λ4-sulfanyl)carbazol-3-yl]-λ4-sulfane
CID 138489099
4-(2-phenylbenzimidazol-1-yl)-3-(trifluoromethyl)benzonitrile
CID 134169784
9-[4-(3-cyanocarbazol-9-yl)-2-(6-phenyl-2-pyridinyl)-5-(trifluoromethyl)phenyl]carbazole-3-carbonitrile
CID 155216680
4-(3-methylcarbazol-9-yl)-3-[2-(3-methylcarbazol-9-yl)-6-(trifluoromethyl)phenyl]benzonitrile
CID 139525951
9-[4-[2,6-bis(trifluoromethyl)phenyl]-2-[4-cyano-2-(3-cyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 138499425
4-(3-carbazol-9-ylcarbazol-9-yl)-3-[2-(3-carbazol-9-ylcarbazol-9-yl)-6-(trifluoromethyl)phenyl]benzonitrile
CID 139526165
9-[4-[2,4-bis(trifluoromethyl)phenyl]-5-cyano-2-(3-cyanocarbazol-9-yl)phenyl]carbazole-3-carbonitrile
CID 134473582

Frequently Asked Questions

What is the IUPAC name of 4-[3,6-bis(triphenyl-λ4-sulfanyl)carbazol-9-yl]-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[3,6-bis(triphenyl-λ4-sulfanyl)carbazol-9-yl]-3-(trifluoromethyl)benzonitrile (CID 138645638) is 4-[3,6-bis(triphenyl-λ4-sulfanyl)carbazol-9-yl]-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[3,6-bis(triphenyl-λ4-sulfanyl)carbazol-9-yl]-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[3,6-bis(triphenyl-λ4-sulfanyl)carbazol-9-yl]-3-(trifluoromethyl)benzonitrile is N#Cc1ccc(-n2c3ccc(S(c4ccccc4)(c4ccccc4)c4ccccc4)cc3c3cc(S(c4ccccc4)(c4ccccc4)c4ccccc4)ccc32)c(C(F)(F)F)c1.
What is the InChIKey of 4-[3,6-bis(triphenyl-λ4-sulfanyl)carbazol-9-yl]-3-(trifluoromethyl)benzonitrile?
The InChIKey is DBVNWYVBMIWAEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H39F3N2S2/c57-56(58,59)52-37-41(40-60)31-34-55(52)61-53-35-32-48(62(42-19-7-1-8-20-42,43-21-9-2-10-22-43)44-23-11-3-12-24-44)38-50(53)51-39-49(33-36-54(51)61)63(45-25-13-4-14-26-45,46-27-15-5-16-28-46)47-29-17-6-18-30-47/h1-39H.
What are the key properties of 4-[3,6-bis(triphenyl-λ4-sulfanyl)carbazol-9-yl]-3-(trifluoromethyl)benzonitrile?
4-[3,6-bis(triphenyl-λ4-sulfanyl)carbazol-9-yl]-3-(trifluoromethyl)benzonitrile has a molecular weight of 861.07 g/mol, XLogP of 16.36, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,6-bis(triphenyl-λ4-sulfanyl)carbazol-9-yl]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 138645638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).