9-[2-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-1-yl)-3-isocyanophenyl]carbazole

C40H26N2S — CID 153462812

IUPAC9-[2-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-1-yl)-3-isocyanophenyl]carbazole
SMILES[C-]#[N+]c1cccc(-n2c3ccccc3c3ccccc32)c1-c1cccc2c1sc1c3c(ccc12)C(C)(C)c1ccccc1-3
InChIInChI=1S/C40H26N2S/c1-40(2)30-17-7-4-14-28(30)36-31(40)23-22-27-26-15-10-16-29(38(26)43-39(27)36)37-32(41-3)18-11-21-35(37)42-33-19-8-5-12-24(33)25-13-6-9-20-34(25)42/h4-23H,1-2H3
InChIKeyHSUPHEAGMLZMJJ-UHFFFAOYSA-N
MW566.73 g/mol
LogP11.68
Rot. Bonds2

About 9-[2-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-1-yl)-3-isocyanophenyl]carbazole

9-[2-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-1-yl)-3-isocyanophenyl]carbazole (PubChem CID 153462812) has the molecular formula C40H26N2S and a molecular weight of 566.73 g/mol. Its IUPAC name is 9-[2-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-1-yl)-3-isocyanophenyl]carbazole.

Molecular Properties

Compound Name9-[2-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-1-yl)-3-isocyanophenyl]carbazole
PubChem CID153462812
Molecular FormulaC40H26N2S
Molecular Weight566.73 g/mol
Exact Mass566.18
IUPAC Name9-[2-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-1-yl)-3-isocyanophenyl]carbazole
SMILES[C-]#[N+]c1cccc(-n2c3ccccc3c3ccccc32)c1-c1cccc2c1sc1c3c(ccc12)C(C)(C)c1ccccc1-3
InChIInChI=1S/C40H26N2S/c1-40(2)30-17-7-4-14-28(30)36-31(40)23-22-27-26-15-10-16-29(38(26)43-39(27)36)37-32(41-3)18-11-21-35(37)42-33-19-8-5-12-24(33)25-13-6-9-20-34(25)42/h4-23H,1-2H3
InChIKeyHSUPHEAGMLZMJJ-UHFFFAOYSA-N
XLogP11.68
TPSA9.29 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.73
LogP ≤ 511.68
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

9-[2-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-1-yl)-3-isocyanophenyl]carbazole-3-carbonitrile
CID 153462903
3-[4-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-1-yl)phenyl]-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole;6-[4-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-1-yl)phenyl]-9-phenyl-2-(9-phenylcarbazol-2-yl)carbazole
CID 160932250
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
5-[6-(2-carbazol-9-ylcarbazol-9-yl)dibenzothiophen-4-yl]-7,7-dimethylindeno[2,1-b]carbazole
CID 118335098
9-[2-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-1-yl)-3-isocyanophenyl]carbazole-3-carbonitrile
CID 153462882
3-[9-(9,9-dimethylfluoren-4-yl)carbazol-3-yl]-9-(2-phenylphenyl)carbazole
CID 146664841
15,15-dimethyl-11,19-bis(9,9'-spirobi[fluorene]-4-yl)-11,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaene
CID 170015359
3-carbazol-9-yl-2-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-1-yl)benzonitrile
CID 126582543
5-benzo[c]carbazol-7-yl-2-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)-4-isocyanobenzonitrile
CID 153462649
3-(9,9-dimethylfluoren-2-yl)-9-(9,9'-spirobi[fluorene]-4-yl)carbazole
CID 170015355
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
2'-dibenzothiophen-4-yl-9',9'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-anthracene]
CID 135140336

Frequently Asked Questions

What is the IUPAC name of 9-[2-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-1-yl)-3-isocyanophenyl]carbazole?
The IUPAC name of 9-[2-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-1-yl)-3-isocyanophenyl]carbazole (CID 153462812) is 9-[2-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-1-yl)-3-isocyanophenyl]carbazole.
What is the SMILES notation for 9-[2-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-1-yl)-3-isocyanophenyl]carbazole?
The canonical SMILES for 9-[2-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-1-yl)-3-isocyanophenyl]carbazole is [C-]#[N+]c1cccc(-n2c3ccccc3c3ccccc32)c1-c1cccc2c1sc1c3c(ccc12)C(C)(C)c1ccccc1-3.
What is the InChIKey of 9-[2-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-1-yl)-3-isocyanophenyl]carbazole?
The InChIKey is HSUPHEAGMLZMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26N2S/c1-40(2)30-17-7-4-14-28(30)36-31(40)23-22-27-26-15-10-16-29(38(26)43-39(27)36)37-32(41-3)18-11-21-35(37)42-33-19-8-5-12-24(33)25-13-6-9-20-34(25)42/h4-23H,1-2H3.
What are the key properties of 9-[2-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-1-yl)-3-isocyanophenyl]carbazole?
9-[2-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-1-yl)-3-isocyanophenyl]carbazole has a molecular weight of 566.73 g/mol, XLogP of 11.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-1-yl)-3-isocyanophenyl]carbazole is sourced from PubChem (CID 153462812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).