4-carbazol-9-yl-3-[5-cyano-2-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)phenyl]benzonitrile

C47H30N4 — CID 129300013

IUPAC4-carbazol-9-yl-3-[5-cyano-2-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)phenyl]benzonitrile
SMILESCC1(C)c2ccccc2-c2cc3c(cc21)c1ccccc1n3-c1ccc(C#N)cc1-c1cc(C#N)ccc1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C47H30N4/c1-47(2)39-15-7-3-11-31(39)35-26-46-38(25-40(35)47)34-14-6-10-18-43(34)51(46)45-22-20-30(28-49)24-37(45)36-23-29(27-48)19-21-44(36)50-41-16-8-4-12-32(41)33-13-5-9-17-42(33)50/h3-26H,1-2H3
InChIKeyYTLIYMJYTZGGLK-UHFFFAOYSA-N
MW650.79 g/mol
LogP11.60
Rot. Bonds3

About 4-carbazol-9-yl-3-[5-cyano-2-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)phenyl]benzonitrile

4-carbazol-9-yl-3-[5-cyano-2-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)phenyl]benzonitrile (PubChem CID 129300013) has the molecular formula C47H30N4 and a molecular weight of 650.79 g/mol. Its IUPAC name is 4-carbazol-9-yl-3-[5-cyano-2-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)phenyl]benzonitrile.

Molecular Properties

Compound Name4-carbazol-9-yl-3-[5-cyano-2-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)phenyl]benzonitrile
PubChem CID129300013
Molecular FormulaC47H30N4
Molecular Weight650.79 g/mol
Exact Mass650.25
IUPAC Name4-carbazol-9-yl-3-[5-cyano-2-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)phenyl]benzonitrile
SMILESCC1(C)c2ccccc2-c2cc3c(cc21)c1ccccc1n3-c1ccc(C#N)cc1-c1cc(C#N)ccc1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C47H30N4/c1-47(2)39-15-7-3-11-31(39)35-26-46-38(25-40(35)47)34-14-6-10-18-43(34)51(46)45-22-20-30(28-49)24-37(45)36-23-29(27-48)19-21-44(36)50-41-16-8-4-12-32(41)33-13-5-9-17-42(33)50/h3-26H,1-2H3
InChIKeyYTLIYMJYTZGGLK-UHFFFAOYSA-N
XLogP11.60
TPSA57.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.79
LogP ≤ 511.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-carbazol-9-yl-5-(11,11,19,19-tetramethyl-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2,4(12),5,7,9,13,16,18(26),20,22,24-dodecaen-15-yl)benzene-1,4-dicarbonitrile
CID 121328841
3-carbazol-9-yl-5-[3-cyano-5-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)phenyl]benzonitrile
CID 168783318
4-carbazol-9-yl-5-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)benzene-1,3-dicarbonitrile
CID 121329211
3-carbazol-9-yl-5-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-4-isocyanobenzonitrile
CID 153462160
3-carbazol-9-yl-5-isocyano-4-(11,11,25,25-tetramethyl-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(27),2,4(12),5,7,9,13,16,18(26),19,21,23-dodecaen-15-yl)benzonitrile
CID 153462312
4-carbazol-9-yl-3-(7,7-dimethyl-4a,12b-dihydrofluoreno[2,3-b][1]benzofuran-2-yl)benzonitrile
CID 126596379
9,9-dimethyl-7-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,11'-indeno[1,2-b]carbazole]-5'-ylfluorene-2-carbonitrile
CID 131973890
11,11-dimethyl-5-phenylindeno[1,2-b]carbazole
CID 58059223
11,11-dimethyl-5-phenanthren-9-ylindeno[1,2-b]carbazole
CID 118488779
3,6-bis(4-cyanophenyl)-4,5-bis(7,7-dimethylindeno[2,1-b]carbazol-5-yl)benzene-1,2-dicarbonitrile
CID 167165436
2,5-bis(4-cyanophenyl)-4,6-bis(7,7-dimethylindeno[2,1-b]carbazol-5-yl)benzene-1,3-dicarbonitrile
CID 164819642
2-benzo[c]carbazol-7-yl-5-(2-carbazol-9-yl-11,11-dimethylindeno[1,2-b]carbazol-5-yl)benzene-1,4-dicarbonitrile
CID 121328849

Frequently Asked Questions

What is the IUPAC name of 4-carbazol-9-yl-3-[5-cyano-2-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)phenyl]benzonitrile?
The IUPAC name of 4-carbazol-9-yl-3-[5-cyano-2-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)phenyl]benzonitrile (CID 129300013) is 4-carbazol-9-yl-3-[5-cyano-2-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)phenyl]benzonitrile.
What is the SMILES notation for 4-carbazol-9-yl-3-[5-cyano-2-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)phenyl]benzonitrile?
The canonical SMILES for 4-carbazol-9-yl-3-[5-cyano-2-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)phenyl]benzonitrile is CC1(C)c2ccccc2-c2cc3c(cc21)c1ccccc1n3-c1ccc(C#N)cc1-c1cc(C#N)ccc1-n1c2ccccc2c2ccccc21.
What is the InChIKey of 4-carbazol-9-yl-3-[5-cyano-2-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)phenyl]benzonitrile?
The InChIKey is YTLIYMJYTZGGLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H30N4/c1-47(2)39-15-7-3-11-31(39)35-26-46-38(25-40(35)47)34-14-6-10-18-43(34)51(46)45-22-20-30(28-49)24-37(45)36-23-29(27-48)19-21-44(36)50-41-16-8-4-12-32(41)33-13-5-9-17-42(33)50/h3-26H,1-2H3.
What are the key properties of 4-carbazol-9-yl-3-[5-cyano-2-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)phenyl]benzonitrile?
4-carbazol-9-yl-3-[5-cyano-2-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)phenyl]benzonitrile has a molecular weight of 650.79 g/mol, XLogP of 11.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carbazol-9-yl-3-[5-cyano-2-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)phenyl]benzonitrile is sourced from PubChem (CID 129300013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).