9-[2-cyano-6-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-3-yl)phenyl]carbazole-3-carbonitrile

C41H25N3S — CID 126582557

IUPAC9-[2-cyano-6-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-3-yl)phenyl]carbazole-3-carbonitrile
SMILESCC1(C)c2ccccc2-c2cc3c(cc21)sc1cc(-c2cccc(C#N)c2-n2c4ccccc4c4cc(C#N)ccc42)ccc13
InChIInChI=1S/C41H25N3S/c1-41(2)34-12-5-3-9-28(34)31-20-33-30-16-15-25(19-38(30)45-39(33)21-35(31)41)27-11-7-8-26(23-43)40(27)44-36-13-6-4-10-29(36)32-18-24(22-42)14-17-37(32)44/h3-21H,1-2H3
InChIKeyRLZWFDYFKJHRQX-UHFFFAOYSA-N
MW591.74 g/mol
LogP10.87
Rot. Bonds2

About 9-[2-cyano-6-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-3-yl)phenyl]carbazole-3-carbonitrile

9-[2-cyano-6-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-3-yl)phenyl]carbazole-3-carbonitrile (PubChem CID 126582557) has the molecular formula C41H25N3S and a molecular weight of 591.74 g/mol. Its IUPAC name is 9-[2-cyano-6-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-3-yl)phenyl]carbazole-3-carbonitrile.

Molecular Properties

Compound Name9-[2-cyano-6-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-3-yl)phenyl]carbazole-3-carbonitrile
PubChem CID126582557
Molecular FormulaC41H25N3S
Molecular Weight591.74 g/mol
Exact Mass591.18
IUPAC Name9-[2-cyano-6-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-3-yl)phenyl]carbazole-3-carbonitrile
SMILESCC1(C)c2ccccc2-c2cc3c(cc21)sc1cc(-c2cccc(C#N)c2-n2c4ccccc4c4cc(C#N)ccc42)ccc13
InChIInChI=1S/C41H25N3S/c1-41(2)34-12-5-3-9-28(34)31-20-33-30-16-15-25(19-38(30)45-39(33)21-35(31)41)27-11-7-8-26(23-43)40(27)44-36-13-6-4-10-29(36)32-18-24(22-42)14-17-37(32)44/h3-21H,1-2H3
InChIKeyRLZWFDYFKJHRQX-UHFFFAOYSA-N
XLogP10.87
TPSA52.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.74
LogP ≤ 510.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9-[2-cyano-6-(8-cyanodibenzothiophen-2-yl)phenyl]carbazole-3-carbonitrile
CID 122575971
2-carbazol-9-yl-3-[18-(3-cyanophenyl)-10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl]benzonitrile
CID 126582418
8-(2-carbazol-9-yl-3-cyanophenyl)dibenzothiophene-2-carbonitrile;8-(2-carbazol-9-yl-4-cyanophenyl)dibenzothiophene-2-carbonitrile;8-(2-carbazol-9-yl-5-cyanophenyl)dibenzothiophene-2-carbonitrile;8-(2-carbazol-9-yl-6-cyanophenyl)dibenzothiophene-2-carbonitrile;7-(2-carbazol-9-ylphenyl)dibenzothiophene-3-carbonitrile
CID 163831971
2-carbazol-9-yl-3-(3-cyano-4-dibenzothiophen-2-ylphenyl)benzonitrile;2-carbazol-9-yl-3-(4-dibenzothiophen-2-ylphenyl)benzonitrile;5-(2-carbazol-9-ylphenyl)-2-dibenzothiophen-2-ylbenzonitrile;9-[2-cyano-6-(4-dibenzothiophen-2-ylphenyl)phenyl]carbazole-3-carbonitrile
CID 158583627
2-carbazol-9-yl-3-[16-(2-cyanophenyl)-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-6-yl]benzonitrile
CID 126582442
3-(1,2-dihydrocarbazol-9-yl)-2-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-3-yl)benzonitrile
CID 139565921
9-[3-[4-(2-carbazol-9-yl-3-cyanophenyl)phenyl]-4-cyanophenyl]carbazole-3-carbonitrile
CID 155081747
2-([1]benzothiolo[2,3-b]carbazol-7-yl)-5-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)benzene-1,4-dicarbonitrile
CID 146602380
9-[3-[4-(2-carbazol-9-yl-3-cyanophenyl)-2-cyanophenyl]phenyl]carbazole-3-carbonitrile
CID 155081749
9-[3-[3-[3-cyano-2-(3-cyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-2-carbonitrile
CID 155081730
3,6-bis(4-cyanophenyl)-4,5-bis(7,7-dimethylindeno[2,1-b]carbazol-5-yl)benzene-1,2-dicarbonitrile
CID 167165436
9-[3-cyano-2-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-2-yl)phenyl]carbazole-3-carbonitrile
CID 126582541

Frequently Asked Questions

What is the IUPAC name of 9-[2-cyano-6-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-3-yl)phenyl]carbazole-3-carbonitrile?
The IUPAC name of 9-[2-cyano-6-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-3-yl)phenyl]carbazole-3-carbonitrile (CID 126582557) is 9-[2-cyano-6-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-3-yl)phenyl]carbazole-3-carbonitrile.
What is the SMILES notation for 9-[2-cyano-6-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-3-yl)phenyl]carbazole-3-carbonitrile?
The canonical SMILES for 9-[2-cyano-6-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-3-yl)phenyl]carbazole-3-carbonitrile is CC1(C)c2ccccc2-c2cc3c(cc21)sc1cc(-c2cccc(C#N)c2-n2c4ccccc4c4cc(C#N)ccc42)ccc13.
What is the InChIKey of 9-[2-cyano-6-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-3-yl)phenyl]carbazole-3-carbonitrile?
The InChIKey is RLZWFDYFKJHRQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H25N3S/c1-41(2)34-12-5-3-9-28(34)31-20-33-30-16-15-25(19-38(30)45-39(33)21-35(31)41)27-11-7-8-26(23-43)40(27)44-36-13-6-4-10-29(36)32-18-24(22-42)14-17-37(32)44/h3-21H,1-2H3.
What are the key properties of 9-[2-cyano-6-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-3-yl)phenyl]carbazole-3-carbonitrile?
9-[2-cyano-6-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-3-yl)phenyl]carbazole-3-carbonitrile has a molecular weight of 591.74 g/mol, XLogP of 10.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-cyano-6-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-3-yl)phenyl]carbazole-3-carbonitrile is sourced from PubChem (CID 126582557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).