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

C39H24N2S2 — CID 160931926

IUPAC9-(8-dibenzothiophen-3-yl-6-isocyanodibenzothiophen-4-yl)-3,6-dimethylcarbazole
SMILES[C-]#[N+]c1cc(-c2ccc3c(c2)sc2ccccc23)cc2c1sc1c(-n3c4ccc(C)cc4c4cc(C)ccc43)cccc12
InChIInChI=1S/C39H24N2S2/c1-22-11-15-33-29(17-22)30-18-23(2)12-16-34(30)41(33)35-9-6-8-28-31-19-25(20-32(40-3)38(31)43-39(28)35)24-13-14-27-26-7-4-5-10-36(26)42-37(27)21-24/h4-21H,1-2H3
InChIKeyXEVNBLKAAYNOFU-UHFFFAOYSA-N
MW584.77 g/mol
LogP12.35
Rot. Bonds2

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

9-(8-dibenzothiophen-3-yl-6-isocyanodibenzothiophen-4-yl)-3,6-dimethylcarbazole (PubChem CID 160931926) has the molecular formula C39H24N2S2 and a molecular weight of 584.77 g/mol. Its IUPAC name is 9-(8-dibenzothiophen-3-yl-6-isocyanodibenzothiophen-4-yl)-3,6-dimethylcarbazole.

Molecular Properties

Compound Name9-(8-dibenzothiophen-3-yl-6-isocyanodibenzothiophen-4-yl)-3,6-dimethylcarbazole
PubChem CID160931926
Molecular FormulaC39H24N2S2
Molecular Weight584.77 g/mol
Exact Mass584.14
IUPAC Name9-(8-dibenzothiophen-3-yl-6-isocyanodibenzothiophen-4-yl)-3,6-dimethylcarbazole
SMILES[C-]#[N+]c1cc(-c2ccc3c(c2)sc2ccccc23)cc2c1sc1c(-n3c4ccc(C)cc4c4cc(C)ccc43)cccc12
InChIInChI=1S/C39H24N2S2/c1-22-11-15-33-29(17-22)30-18-23(2)12-16-34(30)41(33)35-9-6-8-28-31-19-25(20-32(40-3)38(31)43-39(28)35)24-13-14-27-26-7-4-5-10-36(26)42-37(27)21-24/h4-21H,1-2H3
InChIKeyXEVNBLKAAYNOFU-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-1-yl-6-isocyanodibenzothiophen-4-yl)-3,6-dimethylcarbazole
CID 160931924
9-(8-dibenzothiophen-4-yl-6-isocyanodibenzothiophen-4-yl)carbazole
CID 160573868
9-dibenzothiophen-4-yl-3-methylcarbazole
CID 90224671
9-(8-dibenzothiophen-3-yldibenzothiophen-4-yl)-3-phenylcarbazole
CID 147466855
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-[4-(4-dibenzothiophen-3-ylphenyl)phenyl]-3,6-dimethylcarbazole
CID 163823418
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-(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-(8-dibenzothiophen-1-yl-6-isocyanodibenzothiophen-4-yl)carbazole-2-carbonitrile
CID 158000843
9-(8-dibenzothiophen-2-yldibenzothiophen-4-yl)-3-phenylcarbazole
CID 146725670
9-(8-dibenzofuran-2-yldibenzothiophen-4-yl)-3,6-dimethylcarbazole
CID 149098591
2-chloro-6-dibenzothiophen-2-yl-9-dibenzothiophen-4-ylcarbazole
CID 137493978

Frequently Asked Questions

What is the IUPAC name of 9-(8-dibenzothiophen-3-yl-6-isocyanodibenzothiophen-4-yl)-3,6-dimethylcarbazole?
The IUPAC name of 9-(8-dibenzothiophen-3-yl-6-isocyanodibenzothiophen-4-yl)-3,6-dimethylcarbazole (CID 160931926) is 9-(8-dibenzothiophen-3-yl-6-isocyanodibenzothiophen-4-yl)-3,6-dimethylcarbazole.
What is the SMILES notation for 9-(8-dibenzothiophen-3-yl-6-isocyanodibenzothiophen-4-yl)-3,6-dimethylcarbazole?
The canonical SMILES for 9-(8-dibenzothiophen-3-yl-6-isocyanodibenzothiophen-4-yl)-3,6-dimethylcarbazole is [C-]#[N+]c1cc(-c2ccc3c(c2)sc2ccccc23)cc2c1sc1c(-n3c4ccc(C)cc4c4cc(C)ccc43)cccc12.
What is the InChIKey of 9-(8-dibenzothiophen-3-yl-6-isocyanodibenzothiophen-4-yl)-3,6-dimethylcarbazole?
The InChIKey is XEVNBLKAAYNOFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H24N2S2/c1-22-11-15-33-29(17-22)30-18-23(2)12-16-34(30)41(33)35-9-6-8-28-31-19-25(20-32(40-3)38(31)43-39(28)35)24-13-14-27-26-7-4-5-10-36(26)42-37(27)21-24/h4-21H,1-2H3.
What are the key properties of 9-(8-dibenzothiophen-3-yl-6-isocyanodibenzothiophen-4-yl)-3,6-dimethylcarbazole?
9-(8-dibenzothiophen-3-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-3-yl-6-isocyanodibenzothiophen-4-yl)-3,6-dimethylcarbazole is sourced from PubChem (CID 160931926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).