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

C50H26F3N3S2 — CID 146237854

IUPAC3-[3,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1cccc(-c2cc(-n3c4ccccc4c4ccc5sc6ccccc6c5c43)c(C(F)(F)F)c(-n3c4ccccc4c4ccc5sc6ccccc6c5c43)c2)c1
InChIInChI=1S/C50H26F3N3S2/c51-50(52,53)47-39(55-37-16-5-1-12-31(37)33-20-22-43-45(48(33)55)35-14-3-7-18-41(35)57-43)25-30(29-11-9-10-28(24-29)27-54)26-40(47)56-38-17-6-2-13-32(38)34-21-23-44-46(49(34)56)36-15-4-8-19-42(36)58-44/h1-26H
InChIKeyQDUPOMQJWSVFHN-UHFFFAOYSA-N
MW789.91 g/mol
LogP15.17
Rot. Bonds3

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

3-[3,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 146237854) has the molecular formula C50H26F3N3S2 and a molecular weight of 789.91 g/mol. Its IUPAC name is 3-[3,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name3-[3,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-(trifluoromethyl)phenyl]benzonitrile
PubChem CID146237854
Molecular FormulaC50H26F3N3S2
Molecular Weight789.91 g/mol
Exact Mass789.15
IUPAC Name3-[3,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1cccc(-c2cc(-n3c4ccccc4c4ccc5sc6ccccc6c5c43)c(C(F)(F)F)c(-n3c4ccccc4c4ccc5sc6ccccc6c5c43)c2)c1
InChIInChI=1S/C50H26F3N3S2/c51-50(52,53)47-39(55-37-16-5-1-12-31(37)33-20-22-43-45(48(33)55)35-14-3-7-18-41(35)57-43)25-30(29-11-9-10-28(24-29)27-54)26-40(47)56-38-17-6-2-13-32(38)34-21-23-44-46(49(34)56)36-15-4-8-19-42(36)58-44/h1-26H
InChIKeyQDUPOMQJWSVFHN-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

12-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-(3,5-difluorophenyl)-2-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 142489542
3-[9-[3-[2,7-bis(3-cyanophenyl)carbazol-9-yl]-5-(3-cyanophenyl)-2-(trifluoromethyl)phenyl]-7-(3-cyanophenyl)carbazol-2-yl]benzonitrile
CID 146238055
5-[4-([1]benzothiolo[3,2-a]carbazol-12-yl)-3-cyanophenyl]-2-carbazol-9-ylbenzonitrile
CID 129290884
3-[2,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-pyridinyl]-5-(trifluoromethyl)benzonitrile
CID 146393928
5-[3,5-di(carbazol-9-yl)-4-(trifluoromethyl)phenyl]benzene-1,3-dicarbonitrile
CID 139538793
3,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-(2,3,4,5,6-pentafluorophenyl)benzonitrile
CID 142489595
5-[9-[3-[2,7-bis(3,5-dicyanophenyl)carbazol-9-yl]-5-(3-cyanophenyl)-2-(trifluoromethyl)phenyl]-7-(3,5-dicyanophenyl)carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 146238063
9-[3-cyano-5-[3-(9-thia-17,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-20-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 139575283
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
12-[3-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 167192716
3-[3,5-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile;3-[3,5-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile;3-[3,5-bis(2-phenylcarbazol-9-yl)-4-(trifluoromethyl)phenyl]benzonitrile;3-[3,5-bis(3-phenylcarbazol-9-yl)-4-(trifluoromethyl)phenyl]benzonitrile
CID 160603792

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 3-[3,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-(trifluoromethyl)phenyl]benzonitrile (CID 146237854) is 3-[3,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 3-[3,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 3-[3,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-(trifluoromethyl)phenyl]benzonitrile is N#Cc1cccc(-c2cc(-n3c4ccccc4c4ccc5sc6ccccc6c5c43)c(C(F)(F)F)c(-n3c4ccccc4c4ccc5sc6ccccc6c5c43)c2)c1.
What is the InChIKey of 3-[3,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is QDUPOMQJWSVFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H26F3N3S2/c51-50(52,53)47-39(55-37-16-5-1-12-31(37)33-20-22-43-45(48(33)55)35-14-3-7-18-41(35)57-43)25-30(29-11-9-10-28(24-29)27-54)26-40(47)56-38-17-6-2-13-32(38)34-21-23-44-46(49(34)56)36-15-4-8-19-42(36)58-44/h1-26H.
What are the key properties of 3-[3,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-(trifluoromethyl)phenyl]benzonitrile?
3-[3,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-(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 3-[3,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 146237854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).