2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3,5-diphenylbenzene-1,4-dicarbonitrile

C56H30N4S2 — CID 164819587

IUPAC2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3,5-diphenylbenzene-1,4-dicarbonitrile
SMILESN#Cc1c(-c2ccccc2)c(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c(C#N)c(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c1-c1ccccc1
InChIInChI=1S/C56H30N4S2/c57-31-43-49(33-15-3-1-4-16-33)51(59-45-23-11-7-19-35(45)39-27-29-41-37-21-9-13-25-47(37)61-55(41)53(39)59)44(32-58)52(50(43)34-17-5-2-6-18-34)60-46-24-12-8-20-36(46)40-28-30-42-38-22-10-14-26-48(38)62-56(42)54(40)60/h1-30H
InChIKeyFUSTWMWTZMDGCT-UHFFFAOYSA-N
MW823.02 g/mol
LogP15.69
Rot. Bonds4

About 2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3,5-diphenylbenzene-1,4-dicarbonitrile

2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3,5-diphenylbenzene-1,4-dicarbonitrile (PubChem CID 164819587) has the molecular formula C56H30N4S2 and a molecular weight of 823.02 g/mol. Its IUPAC name is 2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3,5-diphenylbenzene-1,4-dicarbonitrile.

Molecular Properties

Compound Name2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3,5-diphenylbenzene-1,4-dicarbonitrile
PubChem CID164819587
Molecular FormulaC56H30N4S2
Molecular Weight823.02 g/mol
Exact Mass822.19
IUPAC Name2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3,5-diphenylbenzene-1,4-dicarbonitrile
SMILESN#Cc1c(-c2ccccc2)c(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c(C#N)c(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c1-c1ccccc1
InChIInChI=1S/C56H30N4S2/c57-31-43-49(33-15-3-1-4-16-33)51(59-45-23-11-7-19-35(45)39-27-29-41-37-21-9-13-25-47(37)61-55(41)53(39)59)44(32-58)52(50(43)34-17-5-2-6-18-34)60-46-24-12-8-20-36(46)40-28-30-42-38-22-10-14-26-48(38)62-56(42)54(40)60/h1-30H
InChIKeyFUSTWMWTZMDGCT-UHFFFAOYSA-N
XLogP15.69
TPSA57.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.02
LogP ≤ 515.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2,4,6-tris([1]benzothiolo[2,3-a]carbazol-12-yl)-3,5-di(dibenzothiophen-4-yl)benzonitrile
CID 139442068
2-([1]benzothiolo[2,3-a]carbazol-12-yl)-3,6-diphenyl-5-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)benzene-1,4-dicarbonitrile
CID 166057067
4,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2,5-di(dibenzothiophen-3-yl)benzene-1,3-dicarbonitrile
CID 164819589
2-([1]benzothiolo[2,3-a]carbazol-12-yl)-3,6-diphenyl-5-(1-phenyl-[1]benzothiolo[2,3-b]carbazol-7-yl)benzene-1,4-dicarbonitrile
CID 164819711
2-(12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaen-15-yl)-3-isocyano-4,6-diphenyl-5-(9-phenyl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzonitrile
CID 172519058
4,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2,5-di(dibenzothiophen-1-yl)benzene-1,3-dicarbonitrile
CID 164819827
2,3,5-tri(carbazol-9-yl)-6-[2-(3-phenylnaphthalen-2-yl)-[1]benzothiolo[2,3-a]carbazol-12-yl]benzene-1,4-dicarbonitrile
CID 166566938
4-[3-(4-cyanophenyl)phenyl]-6-(12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaen-15-yl)-2,5-diphenylbenzene-1,3-dicarbonitrile
CID 172519081
2,4,5-tris([1]benzothiolo[3,2-c]carbazol-5-yl)-6-phenylbenzene-1,3-dicarbonitrile
CID 167209100
2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-isocyano-3,5-dipyridin-2-ylbenzonitrile
CID 164819630
3-(12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaen-15-yl)-5-isocyano-2,4-diphenyl-6-(3-phenyl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzonitrile
CID 172519603
2,4,6-tri(carbazol-9-yl)-5-[3-(2-phenylnaphthalen-1-yl)-[1]benzothiolo[2,3-a]carbazol-12-yl]benzene-1,3-dicarbonitrile
CID 167282595

Frequently Asked Questions

What is the IUPAC name of 2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3,5-diphenylbenzene-1,4-dicarbonitrile?
The IUPAC name of 2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3,5-diphenylbenzene-1,4-dicarbonitrile (CID 164819587) is 2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3,5-diphenylbenzene-1,4-dicarbonitrile.
What is the SMILES notation for 2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3,5-diphenylbenzene-1,4-dicarbonitrile?
The canonical SMILES for 2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3,5-diphenylbenzene-1,4-dicarbonitrile is N#Cc1c(-c2ccccc2)c(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c(C#N)c(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c1-c1ccccc1.
What is the InChIKey of 2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3,5-diphenylbenzene-1,4-dicarbonitrile?
The InChIKey is FUSTWMWTZMDGCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H30N4S2/c57-31-43-49(33-15-3-1-4-16-33)51(59-45-23-11-7-19-35(45)39-27-29-41-37-21-9-13-25-47(37)61-55(41)53(39)59)44(32-58)52(50(43)34-17-5-2-6-18-34)60-46-24-12-8-20-36(46)40-28-30-42-38-22-10-14-26-48(38)62-56(42)54(40)60/h1-30H.
What are the key properties of 2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3,5-diphenylbenzene-1,4-dicarbonitrile?
2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3,5-diphenylbenzene-1,4-dicarbonitrile has a molecular weight of 823.02 g/mol, XLogP of 15.69, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3,5-diphenylbenzene-1,4-dicarbonitrile is sourced from PubChem (CID 164819587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).