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

C68H34N4O2S2 — CID 167165670

IUPAC4,6-bis([1]benzothiolo[2,3-b]carbazol-7-yl)-2,5-di(dibenzofuran-1-yl)benzene-1,3-dicarbonitrile
SMILESN#Cc1c(-c2cccc3oc4ccccc4c23)c(C#N)c(-n2c3ccccc3c3cc4c(cc32)sc2ccccc24)c(-c2cccc3oc4ccccc4c23)c1-n1c2ccccc2c2cc3c(cc21)sc1ccccc13
InChIInChI=1S/C68H34N4O2S2/c69-35-49-63(43-21-13-27-57-64(43)41-19-3-9-25-55(41)73-57)50(36-70)68(72-52-24-8-2-16-38(52)46-32-48-40-18-6-12-30-60(40)76-62(48)34-54(46)72)66(44-22-14-28-58-65(44)42-20-4-10-26-56(42)74-58)67(49)71-51-23-7-1-15-37(51)45-31-47-39-17-5-11-29-59(39)75-61(47)33-53(45)71/h1-34H
InChIKeyFXCTVIABOIFGNA-UHFFFAOYSA-N
MW1003.18 g/mol
LogP19.49
Rot. Bonds4

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

4,6-bis([1]benzothiolo[2,3-b]carbazol-7-yl)-2,5-di(dibenzofuran-1-yl)benzene-1,3-dicarbonitrile (PubChem CID 167165670) has the molecular formula C68H34N4O2S2 and a molecular weight of 1003.18 g/mol. Its IUPAC name is 4,6-bis([1]benzothiolo[2,3-b]carbazol-7-yl)-2,5-di(dibenzofuran-1-yl)benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name4,6-bis([1]benzothiolo[2,3-b]carbazol-7-yl)-2,5-di(dibenzofuran-1-yl)benzene-1,3-dicarbonitrile
PubChem CID167165670
Molecular FormulaC68H34N4O2S2
Molecular Weight1003.18 g/mol
Exact Mass1002.21
IUPAC Name4,6-bis([1]benzothiolo[2,3-b]carbazol-7-yl)-2,5-di(dibenzofuran-1-yl)benzene-1,3-dicarbonitrile
SMILESN#Cc1c(-c2cccc3oc4ccccc4c23)c(C#N)c(-n2c3ccccc3c3cc4c(cc32)sc2ccccc24)c(-c2cccc3oc4ccccc4c23)c1-n1c2ccccc2c2cc3c(cc21)sc1ccccc13
InChIInChI=1S/C68H34N4O2S2/c69-35-49-63(43-21-13-27-57-64(43)41-19-3-9-25-55(41)73-57)50(36-70)68(72-52-24-8-2-16-38(52)46-32-48-40-18-6-12-30-60(40)76-62(48)34-54(46)72)66(44-22-14-28-58-65(44)42-20-4-10-26-56(42)74-58)67(49)71-51-23-7-1-15-37(51)45-31-47-39-17-5-11-29-59(39)75-61(47)33-53(45)71/h1-34H
InChIKeyFXCTVIABOIFGNA-UHFFFAOYSA-N
XLogP19.49
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001003.18
LogP ≤ 519.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2,4-bis([1]benzothiolo[2,3-b]carbazol-7-yl)-3,6-di(dibenzofuran-1-yl)-5-isocyanobenzonitrile
CID 164819737
2,5-di(carbazol-9-yl)-3,6-di(dibenzofuran-1-yl)benzene-1,4-dicarbonitrile
CID 164819616
4,6-bis([1]benzothiolo[2,3-b]carbazol-7-yl)-2,5-di(dibenzothiophen-3-yl)benzene-1,3-dicarbonitrile
CID 167209021
4-(3-dibenzofuran-1-ylcarbazol-9-yl)-6-(3,27-diphenyl-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(27),2,4,6,8,10,13,16,19,21,23,25-dodecaen-15-yl)-2,5-diphenylbenzene-1,3-dicarbonitrile
CID 167220441
2,6-di(dibenzothiophen-1-yl)-3,4,5-tris(9-oxa-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)benzonitrile
CID 139442062
2,3-bis([1]benzothiolo[2,3-b]carbazol-7-yl)benzene-1,4-dicarbonitrile
CID 166572494
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
4,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2,5-di(dibenzothiophen-1-yl)benzene-1,3-dicarbonitrile
CID 164819827
9-(9-dibenzofuran-1-yldibenzothiophen-2-yl)carbazole
CID 170278265
9-(9-dibenzothiophen-3-yldibenzofuran-2-yl)carbazole
CID 170276632
4,6-di(carbazol-9-yl)-2,5-dinaphthalen-1-ylbenzene-1,3-dicarbonitrile
CID 164819632
4-dibenzothiophen-1-yl-2,3,5,6-tetrakis(2-phenylcarbazol-9-yl)benzonitrile
CID 139368530

Frequently Asked Questions

What is the IUPAC name of 4,6-bis([1]benzothiolo[2,3-b]carbazol-7-yl)-2,5-di(dibenzofuran-1-yl)benzene-1,3-dicarbonitrile?
The IUPAC name of 4,6-bis([1]benzothiolo[2,3-b]carbazol-7-yl)-2,5-di(dibenzofuran-1-yl)benzene-1,3-dicarbonitrile (CID 167165670) is 4,6-bis([1]benzothiolo[2,3-b]carbazol-7-yl)-2,5-di(dibenzofuran-1-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(dibenzofuran-1-yl)benzene-1,3-dicarbonitrile?
The canonical SMILES for 4,6-bis([1]benzothiolo[2,3-b]carbazol-7-yl)-2,5-di(dibenzofuran-1-yl)benzene-1,3-dicarbonitrile is N#Cc1c(-c2cccc3oc4ccccc4c23)c(C#N)c(-n2c3ccccc3c3cc4c(cc32)sc2ccccc24)c(-c2cccc3oc4ccccc4c23)c1-n1c2ccccc2c2cc3c(cc21)sc1ccccc13.
What is the InChIKey of 4,6-bis([1]benzothiolo[2,3-b]carbazol-7-yl)-2,5-di(dibenzofuran-1-yl)benzene-1,3-dicarbonitrile?
The InChIKey is FXCTVIABOIFGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H34N4O2S2/c69-35-49-63(43-21-13-27-57-64(43)41-19-3-9-25-55(41)73-57)50(36-70)68(72-52-24-8-2-16-38(52)46-32-48-40-18-6-12-30-60(40)76-62(48)34-54(46)72)66(44-22-14-28-58-65(44)42-20-4-10-26-56(42)74-58)67(49)71-51-23-7-1-15-37(51)45-31-47-39-17-5-11-29-59(39)75-61(47)33-53(45)71/h1-34H.
What are the key properties of 4,6-bis([1]benzothiolo[2,3-b]carbazol-7-yl)-2,5-di(dibenzofuran-1-yl)benzene-1,3-dicarbonitrile?
4,6-bis([1]benzothiolo[2,3-b]carbazol-7-yl)-2,5-di(dibenzofuran-1-yl)benzene-1,3-dicarbonitrile has a molecular weight of 1003.18 g/mol, XLogP of 19.49, 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(dibenzofuran-1-yl)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 167165670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).