3,5-bis([1]benzofuro[2,3-b]indol-6-yl)-2,4,6-tri(dibenzothiophen-2-yl)benzonitrile

C71H37N3O2S3 — CID 139441526

IUPAC3,5-bis([1]benzofuro[2,3-b]indol-6-yl)-2,4,6-tri(dibenzothiophen-2-yl)benzonitrile
SMILESN#Cc1c(-c2ccc3sc4ccccc4c3c2)c(-n2c3ccccc3c3c4ccccc4oc32)c(-c2ccc3sc4ccccc4c3c2)c(-n2c3ccccc3c3c4ccccc4oc32)c1-c1ccc2sc3ccccc3c2c1
InChIInChI=1S/C71H37N3O2S3/c72-38-52-63(39-29-32-60-49(35-39)42-15-5-12-26-57(42)77-60)68(73-53-22-8-1-18-45(53)66-47-20-3-10-24-55(47)75-70(66)73)65(41-31-34-62-51(37-41)44-17-7-14-28-59(44)79-62)69(64(52)40-30-33-61-50(36-40)43-16-6-13-27-58(43)78-61)74-54-23-9-2-19-46(54)67-48-21-4-11-25-56(48)76-71(67)74/h1-37H
InChIKeyLKYAYMGONGFGNT-UHFFFAOYSA-N
MW1060.30 g/mol
LogP21.35
Rot. Bonds5

About 3,5-bis([1]benzofuro[2,3-b]indol-6-yl)-2,4,6-tri(dibenzothiophen-2-yl)benzonitrile

3,5-bis([1]benzofuro[2,3-b]indol-6-yl)-2,4,6-tri(dibenzothiophen-2-yl)benzonitrile (PubChem CID 139441526) has the molecular formula C71H37N3O2S3 and a molecular weight of 1060.30 g/mol. Its IUPAC name is 3,5-bis([1]benzofuro[2,3-b]indol-6-yl)-2,4,6-tri(dibenzothiophen-2-yl)benzonitrile.

Molecular Properties

Compound Name3,5-bis([1]benzofuro[2,3-b]indol-6-yl)-2,4,6-tri(dibenzothiophen-2-yl)benzonitrile
PubChem CID139441526
Molecular FormulaC71H37N3O2S3
Molecular Weight1060.30 g/mol
Exact Mass1059.20
IUPAC Name3,5-bis([1]benzofuro[2,3-b]indol-6-yl)-2,4,6-tri(dibenzothiophen-2-yl)benzonitrile
SMILESN#Cc1c(-c2ccc3sc4ccccc4c3c2)c(-n2c3ccccc3c3c4ccccc4oc32)c(-c2ccc3sc4ccccc4c3c2)c(-n2c3ccccc3c3c4ccccc4oc32)c1-c1ccc2sc3ccccc3c2c1
InChIInChI=1S/C71H37N3O2S3/c72-38-52-63(39-29-32-60-49(35-39)42-15-5-12-26-57(42)77-60)68(73-53-22-8-1-18-45(53)66-47-20-3-10-24-55(47)75-70(66)73)65(41-31-34-62-51(37-41)44-17-7-14-28-59(44)79-62)69(64(52)40-30-33-61-50(36-40)43-16-6-13-27-58(43)78-61)74-54-23-9-2-19-46(54)67-48-21-4-11-25-56(48)76-71(67)74/h1-37H
InChIKeyLKYAYMGONGFGNT-UHFFFAOYSA-N
XLogP21.35
TPSA59.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001060.30
LogP ≤ 521.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3,5-bis([1]benzofuro[2,3-b]indol-6-yl)-2,4,6-tripyridin-3-ylbenzonitrile
CID 140966566
2-([1]benzothiolo[3,2-a]carbazol-12-yl)-4,6-di(carbazol-9-yl)-5-dibenzofuran-2-ylbenzene-1,3-dicarbonitrile
CID 146562148
4,6-di(carbazol-9-yl)-2-(3-cyanocarbazol-9-yl)-5-dibenzothiophen-2-ylbenzene-1,3-dicarbonitrile
CID 146562049
4-([1]benzofuro[2,3-b]indol-6-yl)-2,3,5,6-tetrapyridin-3-ylbenzonitrile
CID 140966591
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
2,5-di(carbazol-9-yl)-3,6-di(dibenzofuran-2-yl)benzene-1,4-dicarbonitrile
CID 154989339
3,4,5-tris([1]benzofuro[3,2-c]carbazol-5-yl)-2,6-di(dibenzofuran-2-yl)benzonitrile
CID 139441514
4,6-bis([1]benzothiolo[2,3-b]carbazol-7-yl)-2,5-di(dibenzofuran-1-yl)benzene-1,3-dicarbonitrile
CID 167165670
2-[8-(4-carbazol-9-ylphenyl)dibenzothiophen-2-yl]-6-phenyl-[1]benzofuro[2,3-b]indole
CID 165168921
4,6-bis([1]benzothiolo[2,3-b]carbazol-7-yl)-2,5-di(dibenzothiophen-3-yl)benzene-1,3-dicarbonitrile
CID 167209021
5-[2-([1]benzofuro[2,3-b]indol-6-yl)-3-(3,5-dicyanophenyl)phenyl]benzene-1,3-dicarbonitrile
CID 135135944
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

Frequently Asked Questions

What is the IUPAC name of 3,5-bis([1]benzofuro[2,3-b]indol-6-yl)-2,4,6-tri(dibenzothiophen-2-yl)benzonitrile?
The IUPAC name of 3,5-bis([1]benzofuro[2,3-b]indol-6-yl)-2,4,6-tri(dibenzothiophen-2-yl)benzonitrile (CID 139441526) is 3,5-bis([1]benzofuro[2,3-b]indol-6-yl)-2,4,6-tri(dibenzothiophen-2-yl)benzonitrile.
What is the SMILES notation for 3,5-bis([1]benzofuro[2,3-b]indol-6-yl)-2,4,6-tri(dibenzothiophen-2-yl)benzonitrile?
The canonical SMILES for 3,5-bis([1]benzofuro[2,3-b]indol-6-yl)-2,4,6-tri(dibenzothiophen-2-yl)benzonitrile is N#Cc1c(-c2ccc3sc4ccccc4c3c2)c(-n2c3ccccc3c3c4ccccc4oc32)c(-c2ccc3sc4ccccc4c3c2)c(-n2c3ccccc3c3c4ccccc4oc32)c1-c1ccc2sc3ccccc3c2c1.
What is the InChIKey of 3,5-bis([1]benzofuro[2,3-b]indol-6-yl)-2,4,6-tri(dibenzothiophen-2-yl)benzonitrile?
The InChIKey is LKYAYMGONGFGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H37N3O2S3/c72-38-52-63(39-29-32-60-49(35-39)42-15-5-12-26-57(42)77-60)68(73-53-22-8-1-18-45(53)66-47-20-3-10-24-55(47)75-70(66)73)65(41-31-34-62-51(37-41)44-17-7-14-28-59(44)79-62)69(64(52)40-30-33-61-50(36-40)43-16-6-13-27-58(43)78-61)74-54-23-9-2-19-46(54)67-48-21-4-11-25-56(48)76-71(67)74/h1-37H.
What are the key properties of 3,5-bis([1]benzofuro[2,3-b]indol-6-yl)-2,4,6-tri(dibenzothiophen-2-yl)benzonitrile?
3,5-bis([1]benzofuro[2,3-b]indol-6-yl)-2,4,6-tri(dibenzothiophen-2-yl)benzonitrile has a molecular weight of 1060.30 g/mol, XLogP of 21.35, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis([1]benzofuro[2,3-b]indol-6-yl)-2,4,6-tri(dibenzothiophen-2-yl)benzonitrile is sourced from PubChem (CID 139441526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).