4-(12,12-dimethylfluoreno[1,2-b][1]benzothiol-8-yl)-3-(3-isocyano-9H-fluoren-9-yl)benzonitrile

C42H26N2S — CID 160716391

IUPAC4-(12,12-dimethylfluoreno[1,2-b][1]benzothiol-8-yl)-3-(3-isocyano-9H-fluoren-9-yl)benzonitrile
SMILES[C-]#[N+]c1ccc2c(c1)-c1ccccc1C2c1cc(C#N)ccc1-c1ccc2sc3c4c(ccc3c2c1)-c1ccccc1C4(C)C
InChIInChI=1S/C42H26N2S/c1-42(2)37-11-7-6-9-29(37)32-17-18-33-35-21-25(13-19-38(35)45-41(33)40(32)42)27-15-12-24(23-43)20-36(27)39-30-10-5-4-8-28(30)34-22-26(44-3)14-16-31(34)39/h4-22,39H,1-2H3
InChIKeyMKHFBDHOHSBBOM-UHFFFAOYSA-N
MW590.75 g/mol
LogP11.61
Rot. Bonds2

About 4-(12,12-dimethylfluoreno[1,2-b][1]benzothiol-8-yl)-3-(3-isocyano-9H-fluoren-9-yl)benzonitrile

4-(12,12-dimethylfluoreno[1,2-b][1]benzothiol-8-yl)-3-(3-isocyano-9H-fluoren-9-yl)benzonitrile (PubChem CID 160716391) has the molecular formula C42H26N2S and a molecular weight of 590.75 g/mol. Its IUPAC name is 4-(12,12-dimethylfluoreno[1,2-b][1]benzothiol-8-yl)-3-(3-isocyano-9H-fluoren-9-yl)benzonitrile.

Molecular Properties

Compound Name4-(12,12-dimethylfluoreno[1,2-b][1]benzothiol-8-yl)-3-(3-isocyano-9H-fluoren-9-yl)benzonitrile
PubChem CID160716391
Molecular FormulaC42H26N2S
Molecular Weight590.75 g/mol
Exact Mass590.18
IUPAC Name4-(12,12-dimethylfluoreno[1,2-b][1]benzothiol-8-yl)-3-(3-isocyano-9H-fluoren-9-yl)benzonitrile
SMILES[C-]#[N+]c1ccc2c(c1)-c1ccccc1C2c1cc(C#N)ccc1-c1ccc2sc3c4c(ccc3c2c1)-c1ccccc1C4(C)C
InChIInChI=1S/C42H26N2S/c1-42(2)37-11-7-6-9-29(37)32-17-18-33-35-21-25(13-19-38(35)45-41(33)40(32)42)27-15-12-24(23-43)20-36(27)39-30-10-5-4-8-28(30)34-22-26(44-3)14-16-31(34)39/h4-22,39H,1-2H3
InChIKeyMKHFBDHOHSBBOM-UHFFFAOYSA-N
XLogP11.61
TPSA28.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.75
LogP ≤ 511.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

3-(12,12-dimethylfluoreno[1,2-b][1]benzofuran-8-yl)-2-(9H-fluoren-9-yl)benzonitrile;4-(12,12-dimethylfluoreno[1,2-b][1]benzofuran-8-yl)-3-(9H-fluoren-9-yl)benzonitrile;8-[2-(9H-fluoren-9-yl)-5-isocyanophenyl]-12,12-dimethylfluoreno[1,2-b][1]benzofuran;8-[2-(9H-fluoren-9-yl)-6-isocyanophenyl]-12,12-dimethylfluoreno[1,2-b][1]benzofuran
CID 157444708
9-[2-cyano-6-(12,12-dimethylfluoreno[1,2-b][1]benzothiol-8-yl)-3-methylcyclohexa-1,5-dien-1-yl]carbazole-3-carbonitrile
CID 126596756
6-dibenzothiophen-2-yl-2-isocyano-9-methylcarbazole;6-dibenzothiophen-4-yl-2-isocyano-9-methylcarbazole;3-(9,9-dimethylfluoren-2-yl)-6-isocyano-9-methylcarbazole
CID 158348500
2-carbazol-9-yl-3-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-3-yl)benzonitrile;3-carbazol-9-yl-4-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-3-yl)benzonitrile;9-[2-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-3-yl)-3-isocyanophenyl]carbazole;9-[2-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-3-yl)-4-isocyanophenyl]carbazole;9-[2-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-3-yl)-3-isocyanophenyl]-3-isocyanocarbazole
CID 161315918
9-[3-(2-isocyano-12,12-dimethylindeno[1,2-c]carbazol-5-yl)phenyl]carbazole-3-carbonitrile
CID 140822973
2-[6-(11,11-dimethylbenzo[a]fluoren-3-yl)naphthalen-2-yl]dibenzothiophene
CID 166034445
6-[3-(2-cyanophenyl)-4-dibenzothiophen-2-ylphenyl]dibenzothiophene-2-carbonitrile
CID 146354094
3-dibenzothiophen-4-yl-6-isocyano-9-methylcarbazole
CID 123287178
9-[3-[3-(9-isocyano-[1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 140822804
9-[8-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)dibenzofuran-2-yl]-6-isocyanocarbazole-3-carbonitrile
CID 140822776
9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-isocyanocarbazole-3-carbonitrile
CID 155628065
4-[2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(4-isocyanophenyl)phenyl]benzonitrile
CID 155656764

Frequently Asked Questions

What is the IUPAC name of 4-(12,12-dimethylfluoreno[1,2-b][1]benzothiol-8-yl)-3-(3-isocyano-9H-fluoren-9-yl)benzonitrile?
The IUPAC name of 4-(12,12-dimethylfluoreno[1,2-b][1]benzothiol-8-yl)-3-(3-isocyano-9H-fluoren-9-yl)benzonitrile (CID 160716391) is 4-(12,12-dimethylfluoreno[1,2-b][1]benzothiol-8-yl)-3-(3-isocyano-9H-fluoren-9-yl)benzonitrile.
What is the SMILES notation for 4-(12,12-dimethylfluoreno[1,2-b][1]benzothiol-8-yl)-3-(3-isocyano-9H-fluoren-9-yl)benzonitrile?
The canonical SMILES for 4-(12,12-dimethylfluoreno[1,2-b][1]benzothiol-8-yl)-3-(3-isocyano-9H-fluoren-9-yl)benzonitrile is [C-]#[N+]c1ccc2c(c1)-c1ccccc1C2c1cc(C#N)ccc1-c1ccc2sc3c4c(ccc3c2c1)-c1ccccc1C4(C)C.
What is the InChIKey of 4-(12,12-dimethylfluoreno[1,2-b][1]benzothiol-8-yl)-3-(3-isocyano-9H-fluoren-9-yl)benzonitrile?
The InChIKey is MKHFBDHOHSBBOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26N2S/c1-42(2)37-11-7-6-9-29(37)32-17-18-33-35-21-25(13-19-38(35)45-41(33)40(32)42)27-15-12-24(23-43)20-36(27)39-30-10-5-4-8-28(30)34-22-26(44-3)14-16-31(34)39/h4-22,39H,1-2H3.
What are the key properties of 4-(12,12-dimethylfluoreno[1,2-b][1]benzothiol-8-yl)-3-(3-isocyano-9H-fluoren-9-yl)benzonitrile?
4-(12,12-dimethylfluoreno[1,2-b][1]benzothiol-8-yl)-3-(3-isocyano-9H-fluoren-9-yl)benzonitrile has a molecular weight of 590.75 g/mol, XLogP of 11.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(12,12-dimethylfluoreno[1,2-b][1]benzothiol-8-yl)-3-(3-isocyano-9H-fluoren-9-yl)benzonitrile is sourced from PubChem (CID 160716391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).