3-dibenzothiophen-4-yl-6-isocyano-9-methylcarbazole

C26H16N2S — CID 123287178

IUPAC3-dibenzothiophen-4-yl-6-isocyano-9-methylcarbazole
SMILES[C-]#[N+]c1ccc2c(c1)c1cc(-c3cccc4c3sc3ccccc34)ccc1n2C
InChIInChI=1S/C26H16N2S/c1-27-17-11-13-24-22(15-17)21-14-16(10-12-23(21)28(24)2)18-7-5-8-20-19-6-3-4-9-25(19)29-26(18)20/h3-15H,2H3
InChIKeyYHHWISZBLVIFPJ-UHFFFAOYSA-N
MW388.50 g/mol
LogP7.92
Rot. Bonds1

About 3-dibenzothiophen-4-yl-6-isocyano-9-methylcarbazole

3-dibenzothiophen-4-yl-6-isocyano-9-methylcarbazole (PubChem CID 123287178) has the molecular formula C26H16N2S and a molecular weight of 388.50 g/mol. Its IUPAC name is 3-dibenzothiophen-4-yl-6-isocyano-9-methylcarbazole.

Molecular Properties

Compound Name3-dibenzothiophen-4-yl-6-isocyano-9-methylcarbazole
PubChem CID123287178
Molecular FormulaC26H16N2S
Molecular Weight388.50 g/mol
Exact Mass388.10
IUPAC Name3-dibenzothiophen-4-yl-6-isocyano-9-methylcarbazole
SMILES[C-]#[N+]c1ccc2c(c1)c1cc(-c3cccc4c3sc3ccccc34)ccc1n2C
InChIInChI=1S/C26H16N2S/c1-27-17-11-13-24-22(15-17)21-14-16(10-12-23(21)28(24)2)18-7-5-8-20-19-6-3-4-9-25(19)29-26(18)20/h3-15H,2H3
InChIKeyYHHWISZBLVIFPJ-UHFFFAOYSA-N
XLogP7.92
TPSA9.29 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.50
LogP ≤ 57.92
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

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
5,20-di(dibenzothiophen-4-yl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10,12,14,16,18(23),19,21,25,27,29-pentadecaene
CID 154591247
9-[2-(3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-7-yl)-3-isocyanophenyl]-3-isocyanocarbazole
CID 153462816
9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-isocyanocarbazole-3-carbonitrile
CID 155628065
4-[3,5-di(dibenzothiophen-4-yl)phenyl]dibenzothiophene;ethane
CID 144600989
4,6-bis(4-dibenzothiophen-4-ylphenyl)dibenzothiophene
CID 118439385
4-(3-dibenzothiophen-4-ylphenyl)-6-triphenylen-2-yldibenzothiophene
CID 140940381
4-[3-[3-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]dibenzothiophene
CID 177115886
3,9-bis(4-dibenzothiophen-4-ylphenyl)carbazole
CID 121449396
3-dibenzothiophen-4-yl-9-[3-(3-dibenzothiophen-4-ylcarbazol-9-yl)-5-phenylphenyl]carbazole
CID 71005186
3-dibenzothiophen-4-yl-9-(3,5-diphenylphenyl)carbazole
CID 118228376
20-dibenzothiophen-4-yl-24-azaheptacyclo[12.11.0.02,7.03,24.08,13.017,25.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15,17(25),18(23),19,21-dodecaene
CID 146180261

Frequently Asked Questions

What is the IUPAC name of 3-dibenzothiophen-4-yl-6-isocyano-9-methylcarbazole?
The IUPAC name of 3-dibenzothiophen-4-yl-6-isocyano-9-methylcarbazole (CID 123287178) is 3-dibenzothiophen-4-yl-6-isocyano-9-methylcarbazole.
What is the SMILES notation for 3-dibenzothiophen-4-yl-6-isocyano-9-methylcarbazole?
The canonical SMILES for 3-dibenzothiophen-4-yl-6-isocyano-9-methylcarbazole is [C-]#[N+]c1ccc2c(c1)c1cc(-c3cccc4c3sc3ccccc34)ccc1n2C.
What is the InChIKey of 3-dibenzothiophen-4-yl-6-isocyano-9-methylcarbazole?
The InChIKey is YHHWISZBLVIFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16N2S/c1-27-17-11-13-24-22(15-17)21-14-16(10-12-23(21)28(24)2)18-7-5-8-20-19-6-3-4-9-25(19)29-26(18)20/h3-15H,2H3.
What are the key properties of 3-dibenzothiophen-4-yl-6-isocyano-9-methylcarbazole?
3-dibenzothiophen-4-yl-6-isocyano-9-methylcarbazole has a molecular weight of 388.50 g/mol, XLogP of 7.92, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dibenzothiophen-4-yl-6-isocyano-9-methylcarbazole is sourced from PubChem (CID 123287178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).