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

C68H34N4S4 — CID 164819589

IUPAC4,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2,5-di(dibenzothiophen-3-yl)benzene-1,3-dicarbonitrile
SMILESN#Cc1c(-c2ccc3c(c2)sc2ccccc23)c(C#N)c(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c(-c2ccc3c(c2)sc2ccccc23)c1-n1c2ccccc2c2ccc3c4ccccc4sc3c21
InChIInChI=1S/C68H34N4S4/c69-35-51-61(37-25-27-45-41-15-3-9-21-55(41)73-59(45)33-37)52(36-70)64(72-54-20-8-2-14-40(54)48-30-32-50-44-18-6-12-24-58(44)76-68(50)66(48)72)62(38-26-28-46-42-16-4-10-22-56(42)74-60(46)34-38)63(51)71-53-19-7-1-13-39(53)47-29-31-49-43-17-5-11-23-57(43)75-67(49)65(47)71/h1-34H
InChIKeyGYDDMGFOIFPJPC-UHFFFAOYSA-N
MW1035.32 g/mol
LogP20.43
Rot. Bonds4

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

4,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2,5-di(dibenzothiophen-3-yl)benzene-1,3-dicarbonitrile (PubChem CID 164819589) has the molecular formula C68H34N4S4 and a molecular weight of 1035.32 g/mol. Its IUPAC name is 4,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2,5-di(dibenzothiophen-3-yl)benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name4,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2,5-di(dibenzothiophen-3-yl)benzene-1,3-dicarbonitrile
PubChem CID164819589
Molecular FormulaC68H34N4S4
Molecular Weight1035.32 g/mol
Exact Mass1034.17
IUPAC Name4,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2,5-di(dibenzothiophen-3-yl)benzene-1,3-dicarbonitrile
SMILESN#Cc1c(-c2ccc3c(c2)sc2ccccc23)c(C#N)c(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c(-c2ccc3c(c2)sc2ccccc23)c1-n1c2ccccc2c2ccc3c4ccccc4sc3c21
InChIInChI=1S/C68H34N4S4/c69-35-51-61(37-25-27-45-41-15-3-9-21-55(41)73-59(45)33-37)52(36-70)64(72-54-20-8-2-14-40(54)48-30-32-50-44-18-6-12-24-58(44)76-68(50)66(48)72)62(38-26-28-46-42-16-4-10-22-56(42)74-60(46)34-38)63(51)71-53-19-7-1-13-39(53)47-29-31-49-43-17-5-11-23-57(43)75-67(49)65(47)71/h1-34H
InChIKeyGYDDMGFOIFPJPC-UHFFFAOYSA-N
XLogP20.43
TPSA57.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001035.32
LogP ≤ 520.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3,5-diphenylbenzene-1,4-dicarbonitrile
CID 164819587
4,6-bis([1]benzothiolo[2,3-b]carbazol-7-yl)-2,5-di(dibenzothiophen-3-yl)benzene-1,3-dicarbonitrile
CID 167209021
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-1-yl)benzene-1,3-dicarbonitrile
CID 164819827
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
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
2,3,5-tri(carbazol-9-yl)-6-(3-naphthalen-1-yl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzene-1,4-dicarbonitrile
CID 166567186
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
2,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3,6-di(carbazol-9-yl)benzene-1,4-dicarbonitrile;2,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-3,6-di(carbazol-9-yl)benzene-1,4-dicarbonitrile;2,5-bis([1]benzothiolo[3,2-b]carbazol-11-yl)-3,6-di(carbazol-9-yl)benzene-1,4-dicarbonitrile
CID 158184322
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)-3,5-di(carbazol-9-yl)-4-[3-(2,2-dimethylpropyl)phenyl]benzonitrile
CID 153496723

Frequently Asked Questions

What is the IUPAC name of 4,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2,5-di(dibenzothiophen-3-yl)benzene-1,3-dicarbonitrile?
The IUPAC name of 4,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2,5-di(dibenzothiophen-3-yl)benzene-1,3-dicarbonitrile (CID 164819589) is 4,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2,5-di(dibenzothiophen-3-yl)benzene-1,3-dicarbonitrile.
What is the SMILES notation for 4,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2,5-di(dibenzothiophen-3-yl)benzene-1,3-dicarbonitrile?
The canonical SMILES for 4,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2,5-di(dibenzothiophen-3-yl)benzene-1,3-dicarbonitrile is N#Cc1c(-c2ccc3c(c2)sc2ccccc23)c(C#N)c(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c(-c2ccc3c(c2)sc2ccccc23)c1-n1c2ccccc2c2ccc3c4ccccc4sc3c21.
What is the InChIKey of 4,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2,5-di(dibenzothiophen-3-yl)benzene-1,3-dicarbonitrile?
The InChIKey is GYDDMGFOIFPJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H34N4S4/c69-35-51-61(37-25-27-45-41-15-3-9-21-55(41)73-59(45)33-37)52(36-70)64(72-54-20-8-2-14-40(54)48-30-32-50-44-18-6-12-24-58(44)76-68(50)66(48)72)62(38-26-28-46-42-16-4-10-22-56(42)74-60(46)34-38)63(51)71-53-19-7-1-13-39(53)47-29-31-49-43-17-5-11-23-57(43)75-67(49)65(47)71/h1-34H.
What are the key properties of 4,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2,5-di(dibenzothiophen-3-yl)benzene-1,3-dicarbonitrile?
4,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2,5-di(dibenzothiophen-3-yl)benzene-1,3-dicarbonitrile has a molecular weight of 1035.32 g/mol, XLogP of 20.43, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2,5-di(dibenzothiophen-3-yl)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 164819589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).