2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile

C50H26F3N3S2 — CID 137386766

IUPAC2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1c(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)cc(-c2ccccc2C(F)(F)F)cc1-n1c2ccccc2c2ccc3c4ccccc4sc3c21
InChIInChI=1S/C50H26F3N3S2/c51-50(52,53)39-16-6-1-11-29(39)28-25-42(55-40-17-7-2-12-30(40)34-21-23-36-32-14-4-9-19-44(32)57-48(36)46(34)55)38(27-54)43(26-28)56-41-18-8-3-13-31(41)35-22-24-37-33-15-5-10-20-45(33)58-49(37)47(35)56/h1-26H
InChIKeyPNAWNUAWUMTHDA-UHFFFAOYSA-N
MW789.91 g/mol
LogP15.17
Rot. Bonds3

About 2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile

2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 137386766) has the molecular formula C50H26F3N3S2 and a molecular weight of 789.91 g/mol. Its IUPAC name is 2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile
PubChem CID137386766
Molecular FormulaC50H26F3N3S2
Molecular Weight789.91 g/mol
Exact Mass789.15
IUPAC Name2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1c(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)cc(-c2ccccc2C(F)(F)F)cc1-n1c2ccccc2c2ccc3c4ccccc4sc3c21
InChIInChI=1S/C50H26F3N3S2/c51-50(52,53)39-16-6-1-11-29(39)28-25-42(55-40-17-7-2-12-30(40)34-21-23-36-32-14-4-9-19-44(32)57-48(36)46(34)55)38(27-54)43(26-28)56-41-18-8-3-13-31(41)35-22-24-37-33-15-5-10-20-45(33)58-49(37)47(35)56/h1-26H
InChIKeyPNAWNUAWUMTHDA-UHFFFAOYSA-N
XLogP15.17
TPSA33.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.91
LogP ≤ 515.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-[2-cyano-4-(trifluoromethyl)phenyl]benzonitrile
CID 153303007
2,3,5-tri(carbazol-9-yl)-6-[4-[2-(trifluoromethyl)phenyl]-[1]benzothiolo[2,3-a]carbazol-12-yl]benzene-1,4-dicarbonitrile
CID 166567127
2,6-bis(5-phenylindolo[3,2-c]carbazol-12-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile
CID 137386767
2-[3-(2-tert-butylphenyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]-3,5,6-tri(carbazol-9-yl)benzene-1,4-dicarbonitrile
CID 166566832
2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-(3-cyano-5-methylphenyl)benzonitrile
CID 158766989
2,6-bis(3-tert-butylcarbazol-9-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile
CID 137386438
12-[2-([1]benzothiolo[2,3-a]carbazol-12-yl)-4-(2,6-difluorophenyl)-5-(trifluoromethyl)phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 154960581
2,4,6-tris([1]benzothiolo[2,3-a]carbazol-12-yl)-3,5-di(dibenzothiophen-4-yl)benzonitrile
CID 139442068
2,6-bis[2-(2,4-dimethylphenyl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile
CID 137386835
2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3,5-diphenylbenzene-1,4-dicarbonitrile
CID 164819587
2,6-bis[3,6-bis(4-methylphenyl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile
CID 137386832
4,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2,5-di(dibenzothiophen-3-yl)benzene-1,3-dicarbonitrile
CID 164819589

Frequently Asked Questions

What is the IUPAC name of 2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile (CID 137386766) is 2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile is N#Cc1c(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)cc(-c2ccccc2C(F)(F)F)cc1-n1c2ccccc2c2ccc3c4ccccc4sc3c21.
What is the InChIKey of 2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is PNAWNUAWUMTHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H26F3N3S2/c51-50(52,53)39-16-6-1-11-29(39)28-25-42(55-40-17-7-2-12-30(40)34-21-23-36-32-14-4-9-19-44(32)57-48(36)46(34)55)38(27-54)43(26-28)56-41-18-8-3-13-31(41)35-22-24-37-33-15-5-10-20-45(33)58-49(37)47(35)56/h1-26H.
What are the key properties of 2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile?
2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 789.91 g/mol, XLogP of 15.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 137386766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).