9-[3-[3-(3-cyanophenyl)-2-dibenzothiophen-1-ylphenyl]phenyl]carbazole-3-carbonitrile

C44H25N3S — CID 154963049

IUPAC9-[3-[3-(3-cyanophenyl)-2-dibenzothiophen-1-ylphenyl]phenyl]carbazole-3-carbonitrile
SMILESN#Cc1cccc(-c2cccc(-c3cccc(-n4c5ccccc5c5cc(C#N)ccc54)c3)c2-c2cccc3sc4ccccc4c23)c1
InChIInChI=1S/C44H25N3S/c45-26-28-9-5-10-30(23-28)33-15-7-16-34(43(33)37-17-8-20-42-44(37)36-14-2-4-19-41(36)48-42)31-11-6-12-32(25-31)47-39-18-3-1-13-35(39)38-24-29(27-46)21-22-40(38)47/h1-25H
InChIKeyZYVWYCDKTBZUKG-UHFFFAOYSA-N
MW627.77 g/mol
LogP11.90
Rot. Bonds4

About 9-[3-[3-(3-cyanophenyl)-2-dibenzothiophen-1-ylphenyl]phenyl]carbazole-3-carbonitrile

9-[3-[3-(3-cyanophenyl)-2-dibenzothiophen-1-ylphenyl]phenyl]carbazole-3-carbonitrile (PubChem CID 154963049) has the molecular formula C44H25N3S and a molecular weight of 627.77 g/mol. Its IUPAC name is 9-[3-[3-(3-cyanophenyl)-2-dibenzothiophen-1-ylphenyl]phenyl]carbazole-3-carbonitrile.

Molecular Properties

Compound Name9-[3-[3-(3-cyanophenyl)-2-dibenzothiophen-1-ylphenyl]phenyl]carbazole-3-carbonitrile
PubChem CID154963049
Molecular FormulaC44H25N3S
Molecular Weight627.77 g/mol
Exact Mass627.18
IUPAC Name9-[3-[3-(3-cyanophenyl)-2-dibenzothiophen-1-ylphenyl]phenyl]carbazole-3-carbonitrile
SMILESN#Cc1cccc(-c2cccc(-c3cccc(-n4c5ccccc5c5cc(C#N)ccc54)c3)c2-c2cccc3sc4ccccc4c23)c1
InChIInChI=1S/C44H25N3S/c45-26-28-9-5-10-30(23-28)33-15-7-16-34(43(33)37-17-8-20-42-44(37)36-14-2-4-19-41(36)48-42)31-11-6-12-32(25-31)47-39-18-3-1-13-35(39)38-24-29(27-46)21-22-40(38)47/h1-25H
InChIKeyZYVWYCDKTBZUKG-UHFFFAOYSA-N
XLogP11.90
TPSA52.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.77
LogP ≤ 511.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9-(3-dibenzothiophen-4-ylphenyl)carbazole-3,6-dicarbonitrile
CID 121298270
3-[8-(3-carbazol-9-ylcarbazol-9-yl)dibenzothiophen-2-yl]benzonitrile
CID 122576049
9-[3-carbazol-9-yl-5-[2-[2-[2-(3-cyanophenyl)phenyl]phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 121312489
9-[3-[2-[3-(8-isocyano-[1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 140823139
9-[3-[4-(3-carbazol-9-ylcarbazol-9-yl)-2-cyanophenyl]phenyl]carbazole-3-carbonitrile
CID 154958752
5-carbazol-9-yl-3-(3-carbazol-9-ylcarbazol-9-yl)-2-dibenzothiophen-1-ylbenzonitrile
CID 175634748
9-[3-[2-(5-cyano-3-pyridinyl)phenyl]phenyl]carbazole-3-carbonitrile
CID 146542679
9-[3-cyano-5-(3-dibenzothiophen-2-ylphenyl)phenyl]carbazole-3-carbonitrile
CID 126761669
9-[3-[3,5-di(carbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 118650216
9-[3-[3-(3-cyanophenyl)phenyl]-5-(9-phenylcarbazol-3-yl)phenyl]carbazole-3-carbonitrile
CID 126610493
4-[3-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]-2-phenylphenyl]benzonitrile
CID 138675154
2-(2-carbazol-9-ylphenyl)-3-[3-(3-cyanocarbazol-9-yl)phenyl]benzene-1,4-dicarbonitrile
CID 155080920

Frequently Asked Questions

What is the IUPAC name of 9-[3-[3-(3-cyanophenyl)-2-dibenzothiophen-1-ylphenyl]phenyl]carbazole-3-carbonitrile?
The IUPAC name of 9-[3-[3-(3-cyanophenyl)-2-dibenzothiophen-1-ylphenyl]phenyl]carbazole-3-carbonitrile (CID 154963049) is 9-[3-[3-(3-cyanophenyl)-2-dibenzothiophen-1-ylphenyl]phenyl]carbazole-3-carbonitrile.
What is the SMILES notation for 9-[3-[3-(3-cyanophenyl)-2-dibenzothiophen-1-ylphenyl]phenyl]carbazole-3-carbonitrile?
The canonical SMILES for 9-[3-[3-(3-cyanophenyl)-2-dibenzothiophen-1-ylphenyl]phenyl]carbazole-3-carbonitrile is N#Cc1cccc(-c2cccc(-c3cccc(-n4c5ccccc5c5cc(C#N)ccc54)c3)c2-c2cccc3sc4ccccc4c23)c1.
What is the InChIKey of 9-[3-[3-(3-cyanophenyl)-2-dibenzothiophen-1-ylphenyl]phenyl]carbazole-3-carbonitrile?
The InChIKey is ZYVWYCDKTBZUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H25N3S/c45-26-28-9-5-10-30(23-28)33-15-7-16-34(43(33)37-17-8-20-42-44(37)36-14-2-4-19-41(36)48-42)31-11-6-12-32(25-31)47-39-18-3-1-13-35(39)38-24-29(27-46)21-22-40(38)47/h1-25H.
What are the key properties of 9-[3-[3-(3-cyanophenyl)-2-dibenzothiophen-1-ylphenyl]phenyl]carbazole-3-carbonitrile?
9-[3-[3-(3-cyanophenyl)-2-dibenzothiophen-1-ylphenyl]phenyl]carbazole-3-carbonitrile has a molecular weight of 627.77 g/mol, XLogP of 11.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-[3-(3-cyanophenyl)-2-dibenzothiophen-1-ylphenyl]phenyl]carbazole-3-carbonitrile is sourced from PubChem (CID 154963049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).