3-[2,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-pyridinyl]-5-(trifluoromethyl)benzonitrile

C49H25F3N4S2 — CID 146393928

IUPAC3-[2,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-pyridinyl]-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(-c2cc(-n3c4ccccc4c4ccc5sc6ccccc6c5c43)ncc2-n2c3ccccc3c3ccc4sc5ccccc5c4c32)cc(C(F)(F)F)c1
InChIInChI=1S/C49H25F3N4S2/c50-49(51,52)29-22-27(25-53)21-28(23-29)36-24-44(56-38-14-6-2-10-31(38)33-18-20-43-46(48(33)56)35-12-4-8-16-41(35)58-43)54-26-39(36)55-37-13-5-1-9-30(37)32-17-19-42-45(47(32)55)34-11-3-7-15-40(34)57-42/h1-24,26H
InChIKeyAGWCQOKLSMSYEF-UHFFFAOYSA-N
MW790.90 g/mol
LogP14.57
Rot. Bonds3

About 3-[2,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-pyridinyl]-5-(trifluoromethyl)benzonitrile

3-[2,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-pyridinyl]-5-(trifluoromethyl)benzonitrile (PubChem CID 146393928) has the molecular formula C49H25F3N4S2 and a molecular weight of 790.90 g/mol. Its IUPAC name is 3-[2,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-pyridinyl]-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-[2,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-pyridinyl]-5-(trifluoromethyl)benzonitrile
PubChem CID146393928
Molecular FormulaC49H25F3N4S2
Molecular Weight790.90 g/mol
Exact Mass790.15
IUPAC Name3-[2,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-pyridinyl]-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(-c2cc(-n3c4ccccc4c4ccc5sc6ccccc6c5c43)ncc2-n2c3ccccc3c3ccc4sc5ccccc5c4c32)cc(C(F)(F)F)c1
InChIInChI=1S/C49H25F3N4S2/c50-49(51,52)29-22-27(25-53)21-28(23-29)36-24-44(56-38-14-6-2-10-31(38)33-18-20-43-46(48(33)56)35-12-4-8-16-41(35)58-43)54-26-39(36)55-37-13-5-1-9-30(37)32-17-19-42-45(47(32)55)34-11-3-7-15-40(34)57-42/h1-24,26H
InChIKeyAGWCQOKLSMSYEF-UHFFFAOYSA-N
XLogP14.57
TPSA46.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.90
LogP ≤ 514.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-(trifluoromethyl)phenyl]benzonitrile
CID 146237854
3-[2,5-bis[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridinyl]-5-(trifluoromethyl)benzonitrile
CID 146394115
5-[9-[5-[3,6-bis(3,5-dicyanophenyl)carbazol-9-yl]-4-[3-cyano-5-(trifluoromethyl)phenyl]-2-pyridinyl]-6-(3,5-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 162572240
3,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-(2,3,4,5,6-pentafluorophenyl)benzonitrile
CID 142489595
12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[4-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 170270213
4,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-2-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile
CID 142508601
12-(5-dibenzothiophen-2-yl-2-pyridinyl)-[1]benzothiolo[3,2-a]carbazole
CID 118503126
12-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)-2-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 142501933
4-([1]benzothiolo[3,2-a]carbazol-12-yl)-3-[4-[2-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-cyanophenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 138712823
5-[4-([1]benzothiolo[3,2-a]carbazol-12-yl)-3-cyanophenyl]-2-carbazol-9-ylbenzonitrile
CID 129290884
2,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile
CID 137382179
4-[2,5-bis(11-methylindolo[2,3-a]carbazol-12-yl)-4-pyridinyl]benzonitrile
CID 146546450

Frequently Asked Questions

What is the IUPAC name of 3-[2,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-pyridinyl]-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 3-[2,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-pyridinyl]-5-(trifluoromethyl)benzonitrile (CID 146393928) is 3-[2,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-pyridinyl]-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3-[2,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-pyridinyl]-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3-[2,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-pyridinyl]-5-(trifluoromethyl)benzonitrile is N#Cc1cc(-c2cc(-n3c4ccccc4c4ccc5sc6ccccc6c5c43)ncc2-n2c3ccccc3c3ccc4sc5ccccc5c4c32)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[2,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-pyridinyl]-5-(trifluoromethyl)benzonitrile?
The InChIKey is AGWCQOKLSMSYEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H25F3N4S2/c50-49(51,52)29-22-27(25-53)21-28(23-29)36-24-44(56-38-14-6-2-10-31(38)33-18-20-43-46(48(33)56)35-12-4-8-16-41(35)58-43)54-26-39(36)55-37-13-5-1-9-30(37)32-17-19-42-45(47(32)55)34-11-3-7-15-40(34)57-42/h1-24,26H.
What are the key properties of 3-[2,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-pyridinyl]-5-(trifluoromethyl)benzonitrile?
3-[2,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-pyridinyl]-5-(trifluoromethyl)benzonitrile has a molecular weight of 790.90 g/mol, XLogP of 14.57, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-pyridinyl]-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 146393928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).