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

C50H26N4S2 — CID 169287426

IUPAC4-([1]benzothiolo[2,3-a]carbazol-12-yl)-2-[5-([1]benzothiolo[2,3-a]carbazol-12-yl)-2-cyanophenyl]benzonitrile
SMILESN#Cc1ccc(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)cc1-c1cc(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)ccc1C#N
InChIInChI=1S/C50H26N4S2/c51-27-29-17-19-31(53-43-13-5-1-9-33(43)37-21-23-39-35-11-3-7-15-45(35)55-49(39)47(37)53)25-41(29)42-26-32(20-18-30(42)28-52)54-44-14-6-2-10-34(44)38-22-24-40-36-12-4-8-16-46(36)56-50(40)48(38)54/h1-26H
InChIKeyNXWIASZIDSDPNJ-UHFFFAOYSA-N
MW746.92 g/mol
LogP14.03
Rot. Bonds3

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

4-([1]benzothiolo[2,3-a]carbazol-12-yl)-2-[5-([1]benzothiolo[2,3-a]carbazol-12-yl)-2-cyanophenyl]benzonitrile (PubChem CID 169287426) has the molecular formula C50H26N4S2 and a molecular weight of 746.92 g/mol. Its IUPAC name is 4-([1]benzothiolo[2,3-a]carbazol-12-yl)-2-[5-([1]benzothiolo[2,3-a]carbazol-12-yl)-2-cyanophenyl]benzonitrile.

Molecular Properties

Compound Name4-([1]benzothiolo[2,3-a]carbazol-12-yl)-2-[5-([1]benzothiolo[2,3-a]carbazol-12-yl)-2-cyanophenyl]benzonitrile
PubChem CID169287426
Molecular FormulaC50H26N4S2
Molecular Weight746.92 g/mol
Exact Mass746.16
IUPAC Name4-([1]benzothiolo[2,3-a]carbazol-12-yl)-2-[5-([1]benzothiolo[2,3-a]carbazol-12-yl)-2-cyanophenyl]benzonitrile
SMILESN#Cc1ccc(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)cc1-c1cc(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)ccc1C#N
InChIInChI=1S/C50H26N4S2/c51-27-29-17-19-31(53-43-13-5-1-9-33(43)37-21-23-39-35-11-3-7-15-45(35)55-49(39)47(37)53)25-41(29)42-26-32(20-18-30(42)28-52)54-44-14-6-2-10-34(44)38-22-24-40-36-12-4-8-16-46(36)56-50(40)48(38)54/h1-26H
InChIKeyNXWIASZIDSDPNJ-UHFFFAOYSA-N
XLogP14.03
TPSA57.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.92
LogP ≤ 514.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

12-(6-carbazol-9-ylnaphthalen-2-yl)-[1]benzothiolo[2,3-a]carbazole
CID 167193290
12-(3-carbazol-9-ylphenyl)-[1]benzothiolo[2,3-a]carbazole
CID 118503017
4,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2-(2,3,4,5,6-pentafluorophenyl)benzonitrile
CID 154960014
2,7-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-10-isocyanophenanthrene-9-carbonitrile
CID 176774588
2-benzo[c]carbazol-7-yl-5-(3-carbazol-9-yl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzene-1,4-dicarbonitrile
CID 121328689
4-[4-([1]benzothiolo[3,2-a]carbazol-12-yl)-2-dibenzothiophen-2-ylphenyl]-2-(2-cyanophenyl)benzonitrile
CID 139339715
2,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-isocyanobenzonitrile
CID 153462196
2-[2,4-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3-(2-carbazol-9-ylpropan-2-yl)-5-(2-cyanophenyl)phenyl]benzonitrile
CID 147763255
12-[5-(9H-fluoren-1-yl)-9H-fluoren-3-yl]-[1]benzothiolo[2,3-a]carbazole
CID 170284217
2,4,6-tris([1]benzothiolo[2,3-a]carbazol-12-yl)-3,5-di(dibenzothiophen-4-yl)benzonitrile
CID 139442068
3,8-di(carbazol-9-yl)-12-phenyl-[1]benzothiolo[2,3-a]carbazole
CID 67952823
12-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 90050986

Frequently Asked Questions

What is the IUPAC name of 4-([1]benzothiolo[2,3-a]carbazol-12-yl)-2-[5-([1]benzothiolo[2,3-a]carbazol-12-yl)-2-cyanophenyl]benzonitrile?
The IUPAC name of 4-([1]benzothiolo[2,3-a]carbazol-12-yl)-2-[5-([1]benzothiolo[2,3-a]carbazol-12-yl)-2-cyanophenyl]benzonitrile (CID 169287426) is 4-([1]benzothiolo[2,3-a]carbazol-12-yl)-2-[5-([1]benzothiolo[2,3-a]carbazol-12-yl)-2-cyanophenyl]benzonitrile.
What is the SMILES notation for 4-([1]benzothiolo[2,3-a]carbazol-12-yl)-2-[5-([1]benzothiolo[2,3-a]carbazol-12-yl)-2-cyanophenyl]benzonitrile?
The canonical SMILES for 4-([1]benzothiolo[2,3-a]carbazol-12-yl)-2-[5-([1]benzothiolo[2,3-a]carbazol-12-yl)-2-cyanophenyl]benzonitrile is N#Cc1ccc(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)cc1-c1cc(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)ccc1C#N.
What is the InChIKey of 4-([1]benzothiolo[2,3-a]carbazol-12-yl)-2-[5-([1]benzothiolo[2,3-a]carbazol-12-yl)-2-cyanophenyl]benzonitrile?
The InChIKey is NXWIASZIDSDPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H26N4S2/c51-27-29-17-19-31(53-43-13-5-1-9-33(43)37-21-23-39-35-11-3-7-15-45(35)55-49(39)47(37)53)25-41(29)42-26-32(20-18-30(42)28-52)54-44-14-6-2-10-34(44)38-22-24-40-36-12-4-8-16-46(36)56-50(40)48(38)54/h1-26H.
What are the key properties of 4-([1]benzothiolo[2,3-a]carbazol-12-yl)-2-[5-([1]benzothiolo[2,3-a]carbazol-12-yl)-2-cyanophenyl]benzonitrile?
4-([1]benzothiolo[2,3-a]carbazol-12-yl)-2-[5-([1]benzothiolo[2,3-a]carbazol-12-yl)-2-cyanophenyl]benzonitrile has a molecular weight of 746.92 g/mol, XLogP of 14.03, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-([1]benzothiolo[2,3-a]carbazol-12-yl)-2-[5-([1]benzothiolo[2,3-a]carbazol-12-yl)-2-cyanophenyl]benzonitrile is sourced from PubChem (CID 169287426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).