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

C85H44N4O3S2 — CID 139442062

IUPAC2,6-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
SMILESN#Cc1c(-c2cccc3sc4ccccc4c23)c(-n2c3ccccc3c3c4c(ccc32)oc2ccccc24)c(-n2c3ccccc3c3c4c(ccc32)oc2ccccc24)c(-n2c3ccccc3c3c4c(ccc32)oc2ccccc24)c1-c1cccc2sc3ccccc3c12
InChIInChI=1S/C85H44N4O3S2/c86-45-56-75(54-27-17-37-71-73(54)52-25-7-15-35-69(52)93-71)83(87-57-29-9-1-19-46(57)77-60(87)39-42-66-80(77)49-22-4-12-32-63(49)90-66)85(89-59-31-11-3-21-48(59)79-62(89)41-44-68-82(79)51-24-6-14-34-65(51)92-68)84(76(56)55-28-18-38-72-74(55)53-26-8-16-36-70(53)94-72)88-58-30-10-2-20-47(58)78-61(88)40-43-67-81(78)50-23-5-13-33-64(50)91-67/h1-44H
InChIKeyILRSKZYLWCFCGG-UHFFFAOYSA-N
MW1233.45 g/mol
LogP24.62
Rot. Bonds5

About 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

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 (PubChem CID 139442062) has the molecular formula C85H44N4O3S2 and a molecular weight of 1233.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,6-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
PubChem CID139442062
Molecular FormulaC85H44N4O3S2
Molecular Weight1233.45 g/mol
Exact Mass1232.29
IUPAC Name2,6-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
SMILESN#Cc1c(-c2cccc3sc4ccccc4c23)c(-n2c3ccccc3c3c4c(ccc32)oc2ccccc24)c(-n2c3ccccc3c3c4c(ccc32)oc2ccccc24)c(-n2c3ccccc3c3c4c(ccc32)oc2ccccc24)c1-c1cccc2sc3ccccc3c12
InChIInChI=1S/C85H44N4O3S2/c86-45-56-75(54-27-17-37-71-73(54)52-25-7-15-35-69(52)93-71)83(87-57-29-9-1-19-46(57)77-60(87)39-42-66-80(77)49-22-4-12-32-63(49)90-66)85(89-59-31-11-3-21-48(59)79-62(89)41-44-68-82(79)51-24-6-14-34-65(51)92-68)84(76(56)55-28-18-38-72-74(55)53-26-8-16-36-70(53)94-72)88-58-30-10-2-20-47(58)78-61(88)40-43-67-81(78)50-23-5-13-33-64(50)91-67/h1-44H
InChIKeyILRSKZYLWCFCGG-UHFFFAOYSA-N
XLogP24.62
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001233.45
LogP ≤ 524.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

2,5-di(carbazol-9-yl)-3,6-di(dibenzofuran-1-yl)benzene-1,4-dicarbonitrile
CID 164819616
2,6-di(dibenzothiophen-1-yl)-3,4,5-tris[2-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 137369199
4,6-bis([1]benzothiolo[2,3-b]carbazol-7-yl)-2,5-di(dibenzofuran-1-yl)benzene-1,3-dicarbonitrile
CID 167165670
2,4,6-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)benzene-1,3-dicarbonitrile
CID 167303715
4-dibenzothiophen-1-yl-2,3,5,6-tetrakis(3,6-dimethylcarbazol-9-yl)benzonitrile
CID 139383067
5-dibenzofuran-4-yl-2-isocyano-3,4,6-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 166057185
3,4,6-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)benzene-1,2-dicarbonitrile
CID 167303716
4-dibenzothiophen-1-yl-2,3,5,6-tetrakis(2-phenylcarbazol-9-yl)benzonitrile
CID 139368530
3-dibenzofuran-1-yl-6-dibenzothiophen-1-yl-2-phenylbenzonitrile
CID 146355638
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-[2,4-dicyano-3-(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)phenyl]-3-(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)benzene-1,2-dicarbonitrile
CID 129300243
3,5-bis([1]benzofuro[2,3-b]indol-6-yl)-2,4,6-tri(dibenzothiophen-2-yl)benzonitrile
CID 139441526

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1c(-c2cccc3sc4ccccc4c23)c(-n2c3ccccc3c3c4c(ccc32)oc2ccccc24)c(-n2c3ccccc3c3c4c(ccc32)oc2ccccc24)c(-n2c3ccccc3c3c4c(ccc32)oc2ccccc24)c1-c1cccc2sc3ccccc3c12.
What is the InChIKey of 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?
The InChIKey is ILRSKZYLWCFCGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H44N4O3S2/c86-45-56-75(54-27-17-37-71-73(54)52-25-7-15-35-69(52)93-71)83(87-57-29-9-1-19-46(57)77-60(87)39-42-66-80(77)49-22-4-12-32-63(49)90-66)85(89-59-31-11-3-21-48(59)79-62(89)41-44-68-82(79)51-24-6-14-34-65(51)92-68)84(76(56)55-28-18-38-72-74(55)53-26-8-16-36-70(53)94-72)88-58-30-10-2-20-47(58)78-61(88)40-43-67-81(78)50-23-5-13-33-64(50)91-67/h1-44H.
What are the key properties of 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?
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 has a molecular weight of 1233.45 g/mol, XLogP of 24.62, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139442062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).