4-[4-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]sulfonylbenzene-1,3-dicarbonitrile

C38H22N4O2S — CID 171844937

IUPAC4-[4-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]sulfonylbenzene-1,3-dicarbonitrile
SMILESN#Cc1ccc(S(=O)(=O)c2ccc(-n3c4ccccc4c4c3ccc3c5ccccc5n(-c5ccccc5)c34)cc2)c(C#N)c1
InChIInChI=1S/C38H22N4O2S/c39-23-25-14-21-36(26(22-25)24-40)45(43,44)29-17-15-28(16-18-29)41-34-13-7-5-11-32(34)37-35(41)20-19-31-30-10-4-6-12-33(30)42(38(31)37)27-8-2-1-3-9-27/h1-22H
InChIKeyAUGJSYROAYKTGW-UHFFFAOYSA-N
MW598.69 g/mol
LogP8.46
Rot. Bonds4

About 4-[4-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]sulfonylbenzene-1,3-dicarbonitrile

4-[4-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]sulfonylbenzene-1,3-dicarbonitrile (PubChem CID 171844937) has the molecular formula C38H22N4O2S and a molecular weight of 598.69 g/mol. Its IUPAC name is 4-[4-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]sulfonylbenzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name4-[4-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]sulfonylbenzene-1,3-dicarbonitrile
PubChem CID171844937
Molecular FormulaC38H22N4O2S
Molecular Weight598.69 g/mol
Exact Mass598.15
IUPAC Name4-[4-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]sulfonylbenzene-1,3-dicarbonitrile
SMILESN#Cc1ccc(S(=O)(=O)c2ccc(-n3c4ccccc4c4c3ccc3c5ccccc5n(-c5ccccc5)c34)cc2)c(C#N)c1
InChIInChI=1S/C38H22N4O2S/c39-23-25-14-21-36(26(22-25)24-40)45(43,44)29-17-15-28(16-18-29)41-34-13-7-5-11-32(34)37-35(41)20-19-31-30-10-4-6-12-33(30)42(38(31)37)27-8-2-1-3-9-27/h1-22H
InChIKeyAUGJSYROAYKTGW-UHFFFAOYSA-N
XLogP8.46
TPSA91.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.69
LogP ≤ 58.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-(11,24-diphenyl-11,15,24-triazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaen-15-yl)phenyl]sulfonylbenzonitrile
CID 175631748
2-[3,5-bis(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]sulfonylbenzonitrile
CID 171845048
9-phenyl-6-(5-phenylindolo[3,2-c]carbazol-12-yl)carbazole-3-carbonitrile
CID 134597965
5-phenyl-12-(9-phenylcarbazol-2-yl)indolo[3,2-c]carbazole-10-carbonitrile
CID 134597896
4-[4-(12,18-diphenyl-12,15,18-triazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaen-15-yl)phenyl]sulfonylbenzonitrile
CID 171844858
6-(4-cyanophenyl)-15,24-diphenyl-6,15,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7(12),8,10,17(25),18,20,22,26-dodecaene-10-carbonitrile
CID 146180291
5,12-diphenyl-9-(5-phenylindolo[3,2-c]carbazol-12-yl)indolo[2,3-g]carbazole-3-carbonitrile
CID 134598027
24-(4-cyanophenyl)-6,15-diphenyl-6,15,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene-8-carbonitrile
CID 146180185
2-[4-(18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl)phenyl]sulfonylbenzonitrile
CID 175632135
4-[4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]benzonitrile
CID 118543647
15-(3-cyanophenyl)-6,24-diphenyl-6,15,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene-8-carbonitrile
CID 146180213
6-(2-cyanophenyl)-15,24-diphenyl-6,15,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7(12),8,10,17(25),18,20,22,26-dodecaene-10-carbonitrile
CID 146180219

Frequently Asked Questions

What is the IUPAC name of 4-[4-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]sulfonylbenzene-1,3-dicarbonitrile?
The IUPAC name of 4-[4-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]sulfonylbenzene-1,3-dicarbonitrile (CID 171844937) is 4-[4-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]sulfonylbenzene-1,3-dicarbonitrile.
What is the SMILES notation for 4-[4-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]sulfonylbenzene-1,3-dicarbonitrile?
The canonical SMILES for 4-[4-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]sulfonylbenzene-1,3-dicarbonitrile is N#Cc1ccc(S(=O)(=O)c2ccc(-n3c4ccccc4c4c3ccc3c5ccccc5n(-c5ccccc5)c34)cc2)c(C#N)c1.
What is the InChIKey of 4-[4-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]sulfonylbenzene-1,3-dicarbonitrile?
The InChIKey is AUGJSYROAYKTGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22N4O2S/c39-23-25-14-21-36(26(22-25)24-40)45(43,44)29-17-15-28(16-18-29)41-34-13-7-5-11-32(34)37-35(41)20-19-31-30-10-4-6-12-33(30)42(38(31)37)27-8-2-1-3-9-27/h1-22H.
What are the key properties of 4-[4-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]sulfonylbenzene-1,3-dicarbonitrile?
4-[4-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]sulfonylbenzene-1,3-dicarbonitrile has a molecular weight of 598.69 g/mol, XLogP of 8.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]sulfonylbenzene-1,3-dicarbonitrile is sourced from PubChem (CID 171844937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).