3-(1,2-dihydrocarbazol-9-yl)-2-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-3-yl)benzonitrile

C40H28N2S — CID 139565921

IUPAC3-(1,2-dihydrocarbazol-9-yl)-2-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-3-yl)benzonitrile
SMILESCC1(C)c2ccccc2-c2cc3c(cc21)sc1cc(-c2c(C#N)cccc2-n2c4c(c5ccccc52)C=CCC4)ccc13
InChIInChI=1S/C40H28N2S/c1-40(2)32-14-6-3-11-26(32)30-21-31-29-19-18-24(20-37(29)43-38(31)22-33(30)40)39-25(23-41)10-9-17-36(39)42-34-15-7-4-12-27(34)28-13-5-8-16-35(28)42/h3-7,9-15,17-22H,8,16H2,1-2H3
InChIKeyXVROEIYUZAOYRR-UHFFFAOYSA-N
MW568.75 g/mol
LogP10.80
Rot. Bonds2

About 3-(1,2-dihydrocarbazol-9-yl)-2-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-3-yl)benzonitrile

3-(1,2-dihydrocarbazol-9-yl)-2-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-3-yl)benzonitrile (PubChem CID 139565921) has the molecular formula C40H28N2S and a molecular weight of 568.75 g/mol. Its IUPAC name is 3-(1,2-dihydrocarbazol-9-yl)-2-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-3-yl)benzonitrile.

Molecular Properties

Compound Name3-(1,2-dihydrocarbazol-9-yl)-2-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-3-yl)benzonitrile
PubChem CID139565921
Molecular FormulaC40H28N2S
Molecular Weight568.75 g/mol
Exact Mass568.20
IUPAC Name3-(1,2-dihydrocarbazol-9-yl)-2-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-3-yl)benzonitrile
SMILESCC1(C)c2ccccc2-c2cc3c(cc21)sc1cc(-c2c(C#N)cccc2-n2c4c(c5ccccc52)C=CCC4)ccc13
InChIInChI=1S/C40H28N2S/c1-40(2)32-14-6-3-11-26(32)30-21-31-29-19-18-24(20-37(29)43-38(31)22-33(30)40)39-25(23-41)10-9-17-36(39)42-34-15-7-4-12-27(34)28-13-5-8-16-35(28)42/h3-7,9-15,17-22H,8,16H2,1-2H3
InChIKeyXVROEIYUZAOYRR-UHFFFAOYSA-N
XLogP10.80
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.75
LogP ≤ 510.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-(1,2-dihydrocarbazol-9-yl)-2-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-3-yl)benzonitrile with MolForge

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Related Compounds

9-[2-cyano-6-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-3-yl)phenyl]carbazole-3-carbonitrile
CID 126582557
3,5-di(carbazol-9-yl)-4-(1,2-dihydrocarbazol-9-yl)-6-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)benzene-1,2-dicarbonitrile
CID 146325221
9-[3-cyano-2-[3-[3-(1,2-dihydrocarbazol-9-yl)phenyl]phenyl]phenyl]-7,8-dihydrocarbazole-4-carbonitrile
CID 167280509
9-[3-cyano-2-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-2-yl)phenyl]carbazole-3-carbonitrile
CID 126582541
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-cyano-2-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-3-yl)phenyl]-1-methyl-1,2-dihydrocarbazole-3-carbonitrile
CID 126596367
9-(9,9-dimethylfluoren-2-yl)-3-(9-phenyl-7,8-dihydrocarbazol-3-yl)carbazole
CID 146564352
4,5-di(carbazol-9-yl)-3-(12,12-dimethyl-9,10-dihydroindeno[2,1-a]carbazol-11-yl)-6-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)benzene-1,2-dicarbonitrile
CID 155064412
3-(7,7-dimethyl-3,4-dihydrofluoreno[2,3-b][1]benzothiol-3-yl)-2-(3-isocyanocarbazol-9-yl)benzonitrile;3-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-3-yl)-4-(3-isocyanocarbazol-9-yl)benzonitrile;4-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-3-yl)-3-(3-isocyanocarbazol-9-yl)benzonitrile;9-[2-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-3-yl)-3-isocyanophenyl]-3-isocyanocarbazole
CID 161351527
3-[7-[2-(1,2-dihydrocarbazol-9-yl)phenyl]-9,9-dimethylfluoren-2-yl]phenanthro[9,10-b]pyrazine
CID 129075934
5-(7-dibenzothiophen-3-yldibenzothiophen-2-yl)-7,7-dimethylindeno[2,1-b]carbazole
CID 170279174
5-(4-fluoranthen-3-ylphenyl)-11,11-dimethyl-3,4-dihydroindeno[1,2-b]carbazole
CID 144741117

Frequently Asked Questions

What is the IUPAC name of 3-(1,2-dihydrocarbazol-9-yl)-2-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-3-yl)benzonitrile?
The IUPAC name of 3-(1,2-dihydrocarbazol-9-yl)-2-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-3-yl)benzonitrile (CID 139565921) is 3-(1,2-dihydrocarbazol-9-yl)-2-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-3-yl)benzonitrile.
What is the SMILES notation for 3-(1,2-dihydrocarbazol-9-yl)-2-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-3-yl)benzonitrile?
The canonical SMILES for 3-(1,2-dihydrocarbazol-9-yl)-2-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-3-yl)benzonitrile is CC1(C)c2ccccc2-c2cc3c(cc21)sc1cc(-c2c(C#N)cccc2-n2c4c(c5ccccc52)C=CCC4)ccc13.
What is the InChIKey of 3-(1,2-dihydrocarbazol-9-yl)-2-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-3-yl)benzonitrile?
The InChIKey is XVROEIYUZAOYRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H28N2S/c1-40(2)32-14-6-3-11-26(32)30-21-31-29-19-18-24(20-37(29)43-38(31)22-33(30)40)39-25(23-41)10-9-17-36(39)42-34-15-7-4-12-27(34)28-13-5-8-16-35(28)42/h3-7,9-15,17-22H,8,16H2,1-2H3.
What are the key properties of 3-(1,2-dihydrocarbazol-9-yl)-2-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-3-yl)benzonitrile?
3-(1,2-dihydrocarbazol-9-yl)-2-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-3-yl)benzonitrile has a molecular weight of 568.75 g/mol, XLogP of 10.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2-dihydrocarbazol-9-yl)-2-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-3-yl)benzonitrile is sourced from PubChem (CID 139565921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).