9-(8-dibenzothiophen-1-yl-6-isocyanodibenzothiophen-4-yl)-3,6-dimethylcarbazole

C39H24N2S2 — CID 160931924

IUPAC9-(8-dibenzothiophen-1-yl-6-isocyanodibenzothiophen-4-yl)-3,6-dimethylcarbazole
SMILES[C-]#[N+]c1cc(-c2cccc3sc4ccccc4c23)cc2c1sc1c(-n3c4ccc(C)cc4c4cc(C)ccc43)cccc12
InChIInChI=1S/C39H24N2S2/c1-22-14-16-32-28(18-22)29-19-23(2)15-17-33(29)41(32)34-11-6-10-26-30-20-24(21-31(40-3)38(30)43-39(26)34)25-9-7-13-36-37(25)27-8-4-5-12-35(27)42-36/h4-21H,1-2H3
InChIKeyICMIBPNONVLOGJ-UHFFFAOYSA-N
MW584.77 g/mol
LogP12.35
Rot. Bonds2

About 9-(8-dibenzothiophen-1-yl-6-isocyanodibenzothiophen-4-yl)-3,6-dimethylcarbazole

9-(8-dibenzothiophen-1-yl-6-isocyanodibenzothiophen-4-yl)-3,6-dimethylcarbazole (PubChem CID 160931924) has the molecular formula C39H24N2S2 and a molecular weight of 584.77 g/mol. Its IUPAC name is 9-(8-dibenzothiophen-1-yl-6-isocyanodibenzothiophen-4-yl)-3,6-dimethylcarbazole.

Molecular Properties

Compound Name9-(8-dibenzothiophen-1-yl-6-isocyanodibenzothiophen-4-yl)-3,6-dimethylcarbazole
PubChem CID160931924
Molecular FormulaC39H24N2S2
Molecular Weight584.77 g/mol
Exact Mass584.14
IUPAC Name9-(8-dibenzothiophen-1-yl-6-isocyanodibenzothiophen-4-yl)-3,6-dimethylcarbazole
SMILES[C-]#[N+]c1cc(-c2cccc3sc4ccccc4c23)cc2c1sc1c(-n3c4ccc(C)cc4c4cc(C)ccc43)cccc12
InChIInChI=1S/C39H24N2S2/c1-22-14-16-32-28(18-22)29-19-23(2)15-17-33(29)41(32)34-11-6-10-26-30-20-24(21-31(40-3)38(30)43-39(26)34)25-9-7-13-36-37(25)27-8-4-5-12-35(27)42-36/h4-21H,1-2H3
InChIKeyICMIBPNONVLOGJ-UHFFFAOYSA-N
XLogP12.35
TPSA9.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.77
LogP ≤ 512.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

9-(8-dibenzothiophen-3-yl-6-isocyanodibenzothiophen-4-yl)-3,6-dimethylcarbazole
CID 160931926
9-(8-dibenzothiophen-1-yl-6-isocyanodibenzothiophen-4-yl)carbazole-2-carbonitrile
CID 158000843
9-(8-dibenzothiophen-4-yl-6-isocyanodibenzothiophen-4-yl)carbazole
CID 160573868
3-dibenzothiophen-1-yl-9-dibenzothiophen-4-yl-6-phenylcarbazole
CID 163571308
9-(9-dibenzothiophen-1-yl-6-phenyldibenzothiophen-4-yl)-3,6-dimethylcarbazole;9-(9-dibenzothiophen-1-yl-6-phenyldibenzothiophen-4-yl)-3,6-diphenylcarbazole;9-(9-dibenzothiophen-2-yl-6-phenyldibenzothiophen-4-yl)-3,6-diphenylcarbazole;9-(9-dibenzothiophen-3-yl-6-phenyldibenzothiophen-4-yl)-3,6-diphenylcarbazole;9-(9-dibenzothiophen-4-yl-6-phenyldibenzothiophen-4-yl)-3,6-diphenylcarbazole
CID 159688864
9-(8-dibenzothiophen-1-yl-6-isocyanodibenzofuran-4-yl)-3,6-diphenylcarbazole;9-(8-dibenzothiophen-2-yl-6-isocyanodibenzofuran-4-yl)-3,6-diphenylcarbazole;9-(8-dibenzothiophen-3-yl-6-isocyanodibenzofuran-4-yl)-3,6-diphenylcarbazole;9-(8-dibenzothiophen-4-yl-6-isocyanodibenzofuran-4-yl)-3,6-diphenylcarbazole
CID 158211290
9-dibenzothiophen-4-yl-3-methylcarbazole
CID 90224671
9-(9-dibenzothiophen-1-yldibenzothiophen-4-yl)-3,6-diphenylcarbazole;9-(9-dibenzothiophen-2-yldibenzothiophen-4-yl)-3,6-diphenylcarbazole
CID 158837485
9-(9-dibenzofuran-3-yldibenzothiophen-4-yl)-3,6-dimethylcarbazole
CID 153011872
9-(8-dibenzothiophen-1-yldibenzothiophen-1-yl)-3,6-diphenylcarbazole
CID 170278932
9-(8-dibenzothiophen-1-yldibenzothiophen-4-yl)carbazole;9-(8-dibenzothiophen-2-yldibenzothiophen-4-yl)carbazole;9-(8-dibenzothiophen-3-yldibenzothiophen-4-yl)carbazole;9-(8-dibenzothiophen-4-yldibenzothiophen-4-yl)carbazole
CID 162055088
9-[2-(3-dibenzothiophen-1-ylphenyl)phenyl]-3-phenylcarbazole
CID 166037348

Frequently Asked Questions

What is the IUPAC name of 9-(8-dibenzothiophen-1-yl-6-isocyanodibenzothiophen-4-yl)-3,6-dimethylcarbazole?
The IUPAC name of 9-(8-dibenzothiophen-1-yl-6-isocyanodibenzothiophen-4-yl)-3,6-dimethylcarbazole (CID 160931924) is 9-(8-dibenzothiophen-1-yl-6-isocyanodibenzothiophen-4-yl)-3,6-dimethylcarbazole.
What is the SMILES notation for 9-(8-dibenzothiophen-1-yl-6-isocyanodibenzothiophen-4-yl)-3,6-dimethylcarbazole?
The canonical SMILES for 9-(8-dibenzothiophen-1-yl-6-isocyanodibenzothiophen-4-yl)-3,6-dimethylcarbazole is [C-]#[N+]c1cc(-c2cccc3sc4ccccc4c23)cc2c1sc1c(-n3c4ccc(C)cc4c4cc(C)ccc43)cccc12.
What is the InChIKey of 9-(8-dibenzothiophen-1-yl-6-isocyanodibenzothiophen-4-yl)-3,6-dimethylcarbazole?
The InChIKey is ICMIBPNONVLOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H24N2S2/c1-22-14-16-32-28(18-22)29-19-23(2)15-17-33(29)41(32)34-11-6-10-26-30-20-24(21-31(40-3)38(30)43-39(26)34)25-9-7-13-36-37(25)27-8-4-5-12-35(27)42-36/h4-21H,1-2H3.
What are the key properties of 9-(8-dibenzothiophen-1-yl-6-isocyanodibenzothiophen-4-yl)-3,6-dimethylcarbazole?
9-(8-dibenzothiophen-1-yl-6-isocyanodibenzothiophen-4-yl)-3,6-dimethylcarbazole has a molecular weight of 584.77 g/mol, XLogP of 12.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(8-dibenzothiophen-1-yl-6-isocyanodibenzothiophen-4-yl)-3,6-dimethylcarbazole is sourced from PubChem (CID 160931924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).