4,6-bis([1]benzothiolo[2,3-b]carbazol-7-yl)-2,5-di(dibenzothiophen-3-yl)benzene-1,3-dicarbonitrile

C68H34N4S4 — CID 167209021

IUPAC4,6-bis([1]benzothiolo[2,3-b]carbazol-7-yl)-2,5-di(dibenzothiophen-3-yl)benzene-1,3-dicarbonitrile
SMILESN#Cc1c(-c2ccc3c(c2)sc2ccccc23)c(C#N)c(-n2c3ccccc3c3cc4c(cc32)sc2ccccc24)c(-c2ccc3c(c2)sc2ccccc23)c1-n1c2ccccc2c2cc3c(cc21)sc1ccccc13
InChIInChI=1S/C68H34N4S4/c69-35-51-65(37-25-27-45-41-15-3-9-21-57(41)73-61(45)29-37)52(36-70)68(72-54-20-8-2-14-40(54)48-32-50-44-18-6-12-24-60(44)76-64(50)34-56(48)72)66(38-26-28-46-42-16-4-10-22-58(42)74-62(46)30-38)67(51)71-53-19-7-1-13-39(53)47-31-49-43-17-5-11-23-59(43)75-63(49)33-55(47)71/h1-34H
InChIKeyMJECRKNLOQJAKF-UHFFFAOYSA-N
MW1035.32 g/mol
LogP20.43
Rot. Bonds4

About 4,6-bis([1]benzothiolo[2,3-b]carbazol-7-yl)-2,5-di(dibenzothiophen-3-yl)benzene-1,3-dicarbonitrile

4,6-bis([1]benzothiolo[2,3-b]carbazol-7-yl)-2,5-di(dibenzothiophen-3-yl)benzene-1,3-dicarbonitrile (PubChem CID 167209021) 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-b]carbazol-7-yl)-2,5-di(dibenzothiophen-3-yl)benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name4,6-bis([1]benzothiolo[2,3-b]carbazol-7-yl)-2,5-di(dibenzothiophen-3-yl)benzene-1,3-dicarbonitrile
PubChem CID167209021
Molecular FormulaC68H34N4S4
Molecular Weight1035.32 g/mol
Exact Mass1034.17
IUPAC Name4,6-bis([1]benzothiolo[2,3-b]carbazol-7-yl)-2,5-di(dibenzothiophen-3-yl)benzene-1,3-dicarbonitrile
SMILESN#Cc1c(-c2ccc3c(c2)sc2ccccc23)c(C#N)c(-n2c3ccccc3c3cc4c(cc32)sc2ccccc24)c(-c2ccc3c(c2)sc2ccccc23)c1-n1c2ccccc2c2cc3c(cc21)sc1ccccc13
InChIInChI=1S/C68H34N4S4/c69-35-51-65(37-25-27-45-41-15-3-9-21-57(41)73-61(45)29-37)52(36-70)68(72-54-20-8-2-14-40(54)48-32-50-44-18-6-12-24-60(44)76-64(50)34-56(48)72)66(38-26-28-46-42-16-4-10-22-58(42)74-62(46)30-38)67(51)71-53-19-7-1-13-39(53)47-31-49-43-17-5-11-23-59(43)75-63(49)33-55(47)71/h1-34H
InChIKeyMJECRKNLOQJAKF-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

4,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2,5-di(dibenzothiophen-3-yl)benzene-1,3-dicarbonitrile
CID 164819589
4,6-di(carbazol-9-yl)-2-(3-cyanocarbazol-9-yl)-5-dibenzothiophen-2-ylbenzene-1,3-dicarbonitrile
CID 146562049
2,3-bis([1]benzothiolo[2,3-b]carbazol-7-yl)benzene-1,4-dicarbonitrile
CID 166572494
4,6-bis([1]benzothiolo[3,2-c]carbazol-5-yl)-2,5-bis(9-phenylcarbazol-3-yl)benzene-1,3-dicarbonitrile
CID 167165464
4,6-bis([1]benzothiolo[2,3-b]carbazol-7-yl)-2,5-di(dibenzofuran-1-yl)benzene-1,3-dicarbonitrile
CID 167165670
4,6-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-2,5-bis(3-phenylphenyl)benzene-1,3-dicarbonitrile;4,6-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-2,5-dinaphthalen-2-ylbenzene-1,3-dicarbonitrile;4,6-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-2,5-diphenylbenzene-1,3-dicarbonitrile;4,6-bis([1]benzothiolo[3,2-b]carbazol-11-yl)-2,5-diphenylbenzene-1,3-dicarbonitrile
CID 164970376
2,3,5-tris([1]benzothiolo[2,3-b]carbazol-7-yl)-6-[3-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile
CID 137368911
4-([1]benzothiolo[3,2-b]pyridin-7-yl)-2,3,5,6-tetrakis(2-methylcarbazol-9-yl)benzonitrile
CID 139368613
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-(9-carbazol-9-yl-[1]benzothiolo[2,3-b]carbazol-7-yl)-5-(10-carbazol-9-yl-[1]benzothiolo[2,3-b]carbazol-7-yl)benzene-1,4-dicarbonitrile
CID 121328548
2,6-di(carbazol-9-yl)-4-phenyl-3,5-bis(9-phenyl-[1]benzothiolo[3,2-a]carbazol-12-yl)benzonitrile
CID 170001445
7-[4-[4-(4-carbazol-9-ylphenyl)phenyl]phenyl]-[1]benzothiolo[2,3-b]carbazole
CID 167193393

Frequently Asked Questions

What is the IUPAC name of 4,6-bis([1]benzothiolo[2,3-b]carbazol-7-yl)-2,5-di(dibenzothiophen-3-yl)benzene-1,3-dicarbonitrile?
The IUPAC name of 4,6-bis([1]benzothiolo[2,3-b]carbazol-7-yl)-2,5-di(dibenzothiophen-3-yl)benzene-1,3-dicarbonitrile (CID 167209021) is 4,6-bis([1]benzothiolo[2,3-b]carbazol-7-yl)-2,5-di(dibenzothiophen-3-yl)benzene-1,3-dicarbonitrile.
What is the SMILES notation for 4,6-bis([1]benzothiolo[2,3-b]carbazol-7-yl)-2,5-di(dibenzothiophen-3-yl)benzene-1,3-dicarbonitrile?
The canonical SMILES for 4,6-bis([1]benzothiolo[2,3-b]carbazol-7-yl)-2,5-di(dibenzothiophen-3-yl)benzene-1,3-dicarbonitrile is N#Cc1c(-c2ccc3c(c2)sc2ccccc23)c(C#N)c(-n2c3ccccc3c3cc4c(cc32)sc2ccccc24)c(-c2ccc3c(c2)sc2ccccc23)c1-n1c2ccccc2c2cc3c(cc21)sc1ccccc13.
What is the InChIKey of 4,6-bis([1]benzothiolo[2,3-b]carbazol-7-yl)-2,5-di(dibenzothiophen-3-yl)benzene-1,3-dicarbonitrile?
The InChIKey is MJECRKNLOQJAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H34N4S4/c69-35-51-65(37-25-27-45-41-15-3-9-21-57(41)73-61(45)29-37)52(36-70)68(72-54-20-8-2-14-40(54)48-32-50-44-18-6-12-24-60(44)76-64(50)34-56(48)72)66(38-26-28-46-42-16-4-10-22-58(42)74-62(46)30-38)67(51)71-53-19-7-1-13-39(53)47-31-49-43-17-5-11-23-59(43)75-63(49)33-55(47)71/h1-34H.
What are the key properties of 4,6-bis([1]benzothiolo[2,3-b]carbazol-7-yl)-2,5-di(dibenzothiophen-3-yl)benzene-1,3-dicarbonitrile?
4,6-bis([1]benzothiolo[2,3-b]carbazol-7-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-b]carbazol-7-yl)-2,5-di(dibenzothiophen-3-yl)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 167209021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).