2-dibenzothiophen-4-yl-6-(3,6-diphenylcarbazol-9-yl)dibenzothiophene-4-carbonitrile

C49H28N2S2 — CID 148734758

IUPAC2-dibenzothiophen-4-yl-6-(3,6-diphenylcarbazol-9-yl)dibenzothiophene-4-carbonitrile
SMILESN#Cc1cc(-c2cccc3c2sc2ccccc23)cc2c1sc1c(-n3c4ccc(-c5ccccc5)cc4c4cc(-c5ccccc5)ccc43)cccc12
InChIInChI=1S/C49H28N2S2/c50-29-35-25-34(36-16-9-17-38-37-15-7-8-20-46(37)52-48(36)38)28-42-39-18-10-19-45(49(39)53-47(35)42)51-43-23-21-32(30-11-3-1-4-12-30)26-40(43)41-27-33(22-24-44(41)51)31-13-5-2-6-14-31/h1-28H
InChIKeyOBRHIVLJJOBCFN-UHFFFAOYSA-N
MW708.91 g/mol
LogP14.39
Rot. Bonds4

About 2-dibenzothiophen-4-yl-6-(3,6-diphenylcarbazol-9-yl)dibenzothiophene-4-carbonitrile

2-dibenzothiophen-4-yl-6-(3,6-diphenylcarbazol-9-yl)dibenzothiophene-4-carbonitrile (PubChem CID 148734758) has the molecular formula C49H28N2S2 and a molecular weight of 708.91 g/mol. Its IUPAC name is 2-dibenzothiophen-4-yl-6-(3,6-diphenylcarbazol-9-yl)dibenzothiophene-4-carbonitrile.

Molecular Properties

Compound Name2-dibenzothiophen-4-yl-6-(3,6-diphenylcarbazol-9-yl)dibenzothiophene-4-carbonitrile
PubChem CID148734758
Molecular FormulaC49H28N2S2
Molecular Weight708.91 g/mol
Exact Mass708.17
IUPAC Name2-dibenzothiophen-4-yl-6-(3,6-diphenylcarbazol-9-yl)dibenzothiophene-4-carbonitrile
SMILESN#Cc1cc(-c2cccc3c2sc2ccccc23)cc2c1sc1c(-n3c4ccc(-c5ccccc5)cc4c4cc(-c5ccccc5)ccc43)cccc12
InChIInChI=1S/C49H28N2S2/c50-29-35-25-34(36-16-9-17-38-37-15-7-8-20-46(37)52-48(36)38)28-42-39-18-10-19-45(49(39)53-47(35)42)51-43-23-21-32(30-11-3-1-4-12-30)26-40(43)41-27-33(22-24-44(41)51)31-13-5-2-6-14-31/h1-28H
InChIKeyOBRHIVLJJOBCFN-UHFFFAOYSA-N
XLogP14.39
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.91
LogP ≤ 514.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-[3-(9-dibenzothiophen-4-ylcarbazol-3-yl)carbazol-9-yl]dibenzothiophene-4-carbonitrile
CID 90194308
3-dibenzothiophen-1-yl-9-dibenzothiophen-4-yl-6-phenylcarbazole
CID 163571308
1-dibenzothiophen-4-yl-6-(3-phenylcarbazol-9-yl)dibenzofuran-4-carbonitrile
CID 147581589
9-(8-dibenzothiophen-2-yl-6-phenyldibenzothiophen-4-yl)carbazole-3-carbonitrile
CID 146964838
3-(6-carbazol-9-yl-8-phenyldibenzothiophen-2-yl)-9-dibenzothiophen-4-ylcarbazole
CID 58059112
9-(8-dibenzothiophen-2-yldibenzothiophen-4-yl)-3-phenylcarbazole
CID 146725670
3-(9-dibenzothiophen-4-ylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole
CID 118014170
3,9-bis(9-phenylcarbazol-3-yl)carbazole;4-[3-(9-dibenzothiophen-4-ylcarbazol-3-yl)carbazol-9-yl]benzonitrile;9-(4-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-3-yl]carbazole
CID 164996360
9-(9-dibenzothiophen-1-yldibenzothiophen-4-yl)carbazole-3-carbonitrile;9-(9-dibenzothiophen-2-yldibenzothiophen-4-yl)carbazole-3-carbonitrile;9-(9-dibenzothiophen-3-yldibenzothiophen-4-yl)carbazole-3-carbonitrile;9-(9-dibenzothiophen-4-yldibenzothiophen-4-yl)-2-phenylcarbazole
CID 161330058
9-(9-dibenzothiophen-1-yldibenzothiophen-4-yl)-3,6-diphenylcarbazole;9-(9-dibenzothiophen-2-yldibenzothiophen-4-yl)-3,6-diphenylcarbazole
CID 158837485
1,2-bis(3,6-diphenylcarbazol-9-yl)dibenzothiophene-4-carbonitrile
CID 155131504
9-dibenzothiophen-4-yl-6-(2-methylphenyl)carbazole-3-carbonitrile
CID 134343720

Frequently Asked Questions

What is the IUPAC name of 2-dibenzothiophen-4-yl-6-(3,6-diphenylcarbazol-9-yl)dibenzothiophene-4-carbonitrile?
The IUPAC name of 2-dibenzothiophen-4-yl-6-(3,6-diphenylcarbazol-9-yl)dibenzothiophene-4-carbonitrile (CID 148734758) is 2-dibenzothiophen-4-yl-6-(3,6-diphenylcarbazol-9-yl)dibenzothiophene-4-carbonitrile.
What is the SMILES notation for 2-dibenzothiophen-4-yl-6-(3,6-diphenylcarbazol-9-yl)dibenzothiophene-4-carbonitrile?
The canonical SMILES for 2-dibenzothiophen-4-yl-6-(3,6-diphenylcarbazol-9-yl)dibenzothiophene-4-carbonitrile is N#Cc1cc(-c2cccc3c2sc2ccccc23)cc2c1sc1c(-n3c4ccc(-c5ccccc5)cc4c4cc(-c5ccccc5)ccc43)cccc12.
What is the InChIKey of 2-dibenzothiophen-4-yl-6-(3,6-diphenylcarbazol-9-yl)dibenzothiophene-4-carbonitrile?
The InChIKey is OBRHIVLJJOBCFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H28N2S2/c50-29-35-25-34(36-16-9-17-38-37-15-7-8-20-46(37)52-48(36)38)28-42-39-18-10-19-45(49(39)53-47(35)42)51-43-23-21-32(30-11-3-1-4-12-30)26-40(43)41-27-33(22-24-44(41)51)31-13-5-2-6-14-31/h1-28H.
What are the key properties of 2-dibenzothiophen-4-yl-6-(3,6-diphenylcarbazol-9-yl)dibenzothiophene-4-carbonitrile?
2-dibenzothiophen-4-yl-6-(3,6-diphenylcarbazol-9-yl)dibenzothiophene-4-carbonitrile has a molecular weight of 708.91 g/mol, XLogP of 14.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibenzothiophen-4-yl-6-(3,6-diphenylcarbazol-9-yl)dibenzothiophene-4-carbonitrile is sourced from PubChem (CID 148734758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).