6-[3-([1]benzofuro[3,2-b]carbazol-11-yl)-5-(2-cyanophenyl)phenyl]dibenzothiophene-2-carbonitrile

C44H23N3OS — CID 139339988

IUPAC6-[3-([1]benzofuro[3,2-b]carbazol-11-yl)-5-(2-cyanophenyl)phenyl]dibenzothiophene-2-carbonitrile
SMILESN#Cc1ccc2sc3c(-c4cc(-c5ccccc5C#N)cc(-n5c6ccccc6c6cc7oc8ccccc8c7cc65)c4)cccc3c2c1
InChIInChI=1S/C44H23N3OS/c45-24-26-16-17-43-38(18-26)35-13-7-12-32(44(35)49-43)29-19-28(31-9-2-1-8-27(31)25-46)20-30(21-29)47-39-14-5-3-10-33(39)36-23-42-37(22-40(36)47)34-11-4-6-15-41(34)48-42/h1-23H
InChIKeyVJQDPDDLRQPHMY-UHFFFAOYSA-N
MW641.76 g/mol
LogP12.13
Rot. Bonds3

About 6-[3-([1]benzofuro[3,2-b]carbazol-11-yl)-5-(2-cyanophenyl)phenyl]dibenzothiophene-2-carbonitrile

6-[3-([1]benzofuro[3,2-b]carbazol-11-yl)-5-(2-cyanophenyl)phenyl]dibenzothiophene-2-carbonitrile (PubChem CID 139339988) has the molecular formula C44H23N3OS and a molecular weight of 641.76 g/mol. Its IUPAC name is 6-[3-([1]benzofuro[3,2-b]carbazol-11-yl)-5-(2-cyanophenyl)phenyl]dibenzothiophene-2-carbonitrile.

Molecular Properties

Compound Name6-[3-([1]benzofuro[3,2-b]carbazol-11-yl)-5-(2-cyanophenyl)phenyl]dibenzothiophene-2-carbonitrile
PubChem CID139339988
Molecular FormulaC44H23N3OS
Molecular Weight641.76 g/mol
Exact Mass641.16
IUPAC Name6-[3-([1]benzofuro[3,2-b]carbazol-11-yl)-5-(2-cyanophenyl)phenyl]dibenzothiophene-2-carbonitrile
SMILESN#Cc1ccc2sc3c(-c4cc(-c5ccccc5C#N)cc(-n5c6ccccc6c6cc7oc8ccccc8c7cc65)c4)cccc3c2c1
InChIInChI=1S/C44H23N3OS/c45-24-26-16-17-43-38(18-26)35-13-7-12-32(44(35)49-43)29-19-28(31-9-2-1-8-27(31)25-46)20-30(21-29)47-39-14-5-3-10-33(39)36-23-42-37(22-40(36)47)34-11-4-6-15-41(34)48-42/h1-23H
InChIKeyVJQDPDDLRQPHMY-UHFFFAOYSA-N
XLogP12.13
TPSA65.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.76
LogP ≤ 512.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-[3-([1]benzofuro[3,2-c]carbazol-5-yl)-5-(2-cyanophenyl)phenyl]dibenzothiophene-2-carbonitrile;3-[3-dibenzofuran-3-yl-5-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]benzonitrile;4-[3-dibenzofuran-3-yl-5-(5-phenylindolo[3,2-b]carbazol-11-yl)phenyl]benzonitrile
CID 159607761
2-[3-([1]benzofuro[3,2-b]carbazol-11-yl)-5-(9-phenylcarbazol-3-yl)phenyl]benzonitrile
CID 139339701
9-[3-[3-(2-cyanophenyl)phenyl]-5-dibenzofuran-2-ylphenyl]carbazole-3-carbonitrile;9-[3-[3-(3-cyanophenyl)phenyl]-5-dibenzofuran-2-ylphenyl]carbazole-3-carbonitrile;9-[3-[3-(4-cyanophenyl)phenyl]-5-dibenzofuran-2-ylphenyl]carbazole-3-carbonitrile
CID 158987615
3-[2-([1]benzofuro[3,2-b]carbazol-11-yl)-4-cyanophenyl]-2-carbazol-9-ylbenzonitrile
CID 129300208
2-[8-(2-carbazol-9-ylphenyl)dibenzothiophen-2-yl]benzonitrile;9-(2-dibenzofuran-2-ylphenyl)carbazole-4-carbonitrile;9-(2-dibenzothiophen-2-ylphenyl)carbazole-1-carbonitrile;9-(2-dibenzothiophen-2-ylphenyl)carbazole-2-carbonitrile;9-(2-dibenzothiophen-2-ylphenyl)carbazole-4-carbonitrile
CID 159772841
4-([1]benzofuro[3,2-b]carbazol-11-yl)-3-[2-([1]benzofuro[3,2-b]carbazol-11-yl)-5-cyanophenyl]benzonitrile
CID 129300231
9-[3-[2-(2-cyanophenyl)phenyl]-5-dibenzofuran-2-ylphenyl]carbazole-3,6-dicarbonitrile;9-[3-[2-(3-cyanophenyl)phenyl]-5-dibenzofuran-2-ylphenyl]carbazole-3,6-dicarbonitrile;9-[3-[2-(4-cyanophenyl)phenyl]-5-dibenzofuran-2-ylphenyl]carbazole-3,6-dicarbonitrile
CID 162133959
3-[3-([1]benzofuro[3,2-b]carbazol-11-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile
CID 129225847
3-carbazol-9-yl-5-(8-phenyldibenzothiophen-4-yl)benzonitrile
CID 126761716
9-[3-[3-cyano-5-(3-phenylphenyl)phenyl]-5-isocyanophenyl]-6-isocyanocarbazole-3-carbonitrile;9-(3-dibenzofuran-4-yl-5-isocyanophenyl)carbazole;9-(3-dibenzothiophen-2-yl-5-isocyanophenyl)carbazole;9-(3-dibenzothiophen-4-yl-5-isocyanophenyl)carbazole;6-isocyano-9-[3-isocyano-5-[3-(3-phenylphenyl)phenyl]phenyl]carbazole-3-carbonitrile
CID 158836336
9-(3-dibenzothiophen-4-ylphenyl)carbazole-3,6-dicarbonitrile
CID 121298270
3-[3-([1]benzofuro[3,2-b]carbazol-11-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile
CID 140922255

Frequently Asked Questions

What is the IUPAC name of 6-[3-([1]benzofuro[3,2-b]carbazol-11-yl)-5-(2-cyanophenyl)phenyl]dibenzothiophene-2-carbonitrile?
The IUPAC name of 6-[3-([1]benzofuro[3,2-b]carbazol-11-yl)-5-(2-cyanophenyl)phenyl]dibenzothiophene-2-carbonitrile (CID 139339988) is 6-[3-([1]benzofuro[3,2-b]carbazol-11-yl)-5-(2-cyanophenyl)phenyl]dibenzothiophene-2-carbonitrile.
What is the SMILES notation for 6-[3-([1]benzofuro[3,2-b]carbazol-11-yl)-5-(2-cyanophenyl)phenyl]dibenzothiophene-2-carbonitrile?
The canonical SMILES for 6-[3-([1]benzofuro[3,2-b]carbazol-11-yl)-5-(2-cyanophenyl)phenyl]dibenzothiophene-2-carbonitrile is N#Cc1ccc2sc3c(-c4cc(-c5ccccc5C#N)cc(-n5c6ccccc6c6cc7oc8ccccc8c7cc65)c4)cccc3c2c1.
What is the InChIKey of 6-[3-([1]benzofuro[3,2-b]carbazol-11-yl)-5-(2-cyanophenyl)phenyl]dibenzothiophene-2-carbonitrile?
The InChIKey is VJQDPDDLRQPHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H23N3OS/c45-24-26-16-17-43-38(18-26)35-13-7-12-32(44(35)49-43)29-19-28(31-9-2-1-8-27(31)25-46)20-30(21-29)47-39-14-5-3-10-33(39)36-23-42-37(22-40(36)47)34-11-4-6-15-41(34)48-42/h1-23H.
What are the key properties of 6-[3-([1]benzofuro[3,2-b]carbazol-11-yl)-5-(2-cyanophenyl)phenyl]dibenzothiophene-2-carbonitrile?
6-[3-([1]benzofuro[3,2-b]carbazol-11-yl)-5-(2-cyanophenyl)phenyl]dibenzothiophene-2-carbonitrile has a molecular weight of 641.76 g/mol, XLogP of 12.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-([1]benzofuro[3,2-b]carbazol-11-yl)-5-(2-cyanophenyl)phenyl]dibenzothiophene-2-carbonitrile is sourced from PubChem (CID 139339988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).