2,4,5-tris([1]benzofuro[3,2-a]carbazol-12-yl)-6-phenylbenzene-1,3-dicarbonitrile

C68H35N5O3 — CID 167208960

IUPAC2,4,5-tris([1]benzofuro[3,2-a]carbazol-12-yl)-6-phenylbenzene-1,3-dicarbonitrile
SMILESN#Cc1c(-c2ccccc2)c(-n2c3ccccc3c3ccc4oc5ccccc5c4c32)c(-n2c3ccccc3c3ccc4oc5ccccc5c4c32)c(C#N)c1-n1c2ccccc2c2ccc3oc4ccccc4c3c21
InChIInChI=1S/C68H35N5O3/c69-36-48-59(38-16-2-1-3-17-38)68(73-52-26-12-6-20-41(52)44-32-35-58-62(66(44)73)47-23-9-15-29-55(47)76-58)67(72-51-25-11-5-19-40(51)43-31-34-57-61(65(43)72)46-22-8-14-28-54(46)75-57)49(37-70)63(48)71-50-24-10-4-18-39(50)42-30-33-56-60(64(42)71)45-21-7-13-27-53(45)74-56/h1-35H
InChIKeyAPYVCSXIXDWUNC-UHFFFAOYSA-N
MW970.06 g/mol
LogP18.09
Rot. Bonds4

About 2,4,5-tris([1]benzofuro[3,2-a]carbazol-12-yl)-6-phenylbenzene-1,3-dicarbonitrile

2,4,5-tris([1]benzofuro[3,2-a]carbazol-12-yl)-6-phenylbenzene-1,3-dicarbonitrile (PubChem CID 167208960) has the molecular formula C68H35N5O3 and a molecular weight of 970.06 g/mol. Its IUPAC name is 2,4,5-tris([1]benzofuro[3,2-a]carbazol-12-yl)-6-phenylbenzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2,4,5-tris([1]benzofuro[3,2-a]carbazol-12-yl)-6-phenylbenzene-1,3-dicarbonitrile
PubChem CID167208960
Molecular FormulaC68H35N5O3
Molecular Weight970.06 g/mol
Exact Mass969.27
IUPAC Name2,4,5-tris([1]benzofuro[3,2-a]carbazol-12-yl)-6-phenylbenzene-1,3-dicarbonitrile
SMILESN#Cc1c(-c2ccccc2)c(-n2c3ccccc3c3ccc4oc5ccccc5c4c32)c(-n2c3ccccc3c3ccc4oc5ccccc5c4c32)c(C#N)c1-n1c2ccccc2c2ccc3oc4ccccc4c3c21
InChIInChI=1S/C68H35N5O3/c69-36-48-59(38-16-2-1-3-17-38)68(73-52-26-12-6-20-41(52)44-32-35-58-62(66(44)73)47-23-9-15-29-55(47)76-58)67(72-51-25-11-5-19-40(51)43-31-34-57-61(65(43)72)46-22-8-14-28-54(46)75-57)49(37-70)63(48)71-50-24-10-4-18-39(50)42-30-33-56-60(64(42)71)45-21-7-13-27-53(45)74-56/h1-35H
InChIKeyAPYVCSXIXDWUNC-UHFFFAOYSA-N
XLogP18.09
TPSA101.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500970.06
LogP ≤ 518.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2,4,5-tris([1]benzofuro[3,2-a]carbazol-12-yl)-6-phenylbenzene-1,3-dicarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,4,5-tris([1]benzofuro[3,2-a]carbazol-12-yl)-2,6-bis(3-cyanophenyl)benzonitrile
CID 139432764
4-(19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)-2-([1]benzofuro[3,2-a]carbazol-12-yl)-5-isocyano-3,6-diphenylbenzonitrile
CID 176850202
2,6-di(carbazol-9-yl)-3,5-bis(4,26-dioxa-15-azaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19(27),20,22,24-dodecaen-15-yl)-4-phenylbenzonitrile
CID 170001407
2,4-bis([1]benzofuro[3,2-a]carbazol-12-yl)benzene-1,3-dicarbonitrile
CID 166572233
2,5-di(carbazol-9-yl)-4,6-di(dibenzofuran-3-yl)benzene-1,3-dicarbonitrile
CID 164819680
3,4,5-tri(carbazol-9-yl)-2,6-diphenylbenzonitrile
CID 139441874
2,6-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-(2,3,4,5,6-pentafluorophenyl)benzonitrile
CID 148760237
5-([1]benzofuro[2,3-a]carbazol-12-yl)-4,6-di(carbazol-9-yl)-2-(4-cyanophenyl)benzene-1,3-dicarbonitrile
CID 146562458
4,5-di(carbazol-9-yl)-3,6-diphenylbenzene-1,2-dicarbonitrile
CID 154596882
2,4,6-tri(carbazol-9-yl)-5-(8-phenanthren-9-yl-[1]benzofuro[3,2-a]carbazol-12-yl)benzene-1,3-dicarbonitrile
CID 167282861
2,5-di(carbazol-9-yl)-3,6-di(dibenzofuran-2-yl)benzene-1,4-dicarbonitrile
CID 154989339
3-([1]benzofuro[3,2-a]carbazol-12-yl)-5-phenylpyridine-2-carbonitrile
CID 163657438

Frequently Asked Questions

What is the IUPAC name of 2,4,5-tris([1]benzofuro[3,2-a]carbazol-12-yl)-6-phenylbenzene-1,3-dicarbonitrile?
The IUPAC name of 2,4,5-tris([1]benzofuro[3,2-a]carbazol-12-yl)-6-phenylbenzene-1,3-dicarbonitrile (CID 167208960) is 2,4,5-tris([1]benzofuro[3,2-a]carbazol-12-yl)-6-phenylbenzene-1,3-dicarbonitrile.
What is the SMILES notation for 2,4,5-tris([1]benzofuro[3,2-a]carbazol-12-yl)-6-phenylbenzene-1,3-dicarbonitrile?
The canonical SMILES for 2,4,5-tris([1]benzofuro[3,2-a]carbazol-12-yl)-6-phenylbenzene-1,3-dicarbonitrile is N#Cc1c(-c2ccccc2)c(-n2c3ccccc3c3ccc4oc5ccccc5c4c32)c(-n2c3ccccc3c3ccc4oc5ccccc5c4c32)c(C#N)c1-n1c2ccccc2c2ccc3oc4ccccc4c3c21.
What is the InChIKey of 2,4,5-tris([1]benzofuro[3,2-a]carbazol-12-yl)-6-phenylbenzene-1,3-dicarbonitrile?
The InChIKey is APYVCSXIXDWUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H35N5O3/c69-36-48-59(38-16-2-1-3-17-38)68(73-52-26-12-6-20-41(52)44-32-35-58-62(66(44)73)47-23-9-15-29-55(47)76-58)67(72-51-25-11-5-19-40(51)43-31-34-57-61(65(43)72)46-22-8-14-28-54(46)75-57)49(37-70)63(48)71-50-24-10-4-18-39(50)42-30-33-56-60(64(42)71)45-21-7-13-27-53(45)74-56/h1-35H.
What are the key properties of 2,4,5-tris([1]benzofuro[3,2-a]carbazol-12-yl)-6-phenylbenzene-1,3-dicarbonitrile?
2,4,5-tris([1]benzofuro[3,2-a]carbazol-12-yl)-6-phenylbenzene-1,3-dicarbonitrile has a molecular weight of 970.06 g/mol, XLogP of 18.09, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-tris([1]benzofuro[3,2-a]carbazol-12-yl)-6-phenylbenzene-1,3-dicarbonitrile is sourced from PubChem (CID 167208960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).