9-[3-cyano-5-[4-(3-phenylphenyl)dibenzothiophen-2-yl]phenyl]carbazole-3,6-dicarbonitrile

C45H24N4S — CID 126761763

IUPAC9-[3-cyano-5-[4-(3-phenylphenyl)dibenzothiophen-2-yl]phenyl]carbazole-3,6-dicarbonitrile
SMILESN#Cc1cc(-c2cc(-c3cccc(-c4ccccc4)c3)c3sc4ccccc4c3c2)cc(-n2c3ccc(C#N)cc3c3cc(C#N)ccc32)c1
InChIInChI=1S/C45H24N4S/c46-25-28-13-15-42-39(19-28)40-20-29(26-47)14-16-43(40)49(42)36-18-30(27-48)17-34(22-36)35-23-38(45-41(24-35)37-11-4-5-12-44(37)50-45)33-10-6-9-32(21-33)31-7-2-1-3-8-31/h1-24H
InChIKeyBGYNGIYXXLUSRK-UHFFFAOYSA-N
MW652.78 g/mol
LogP11.77
Rot. Bonds4

About 9-[3-cyano-5-[4-(3-phenylphenyl)dibenzothiophen-2-yl]phenyl]carbazole-3,6-dicarbonitrile

9-[3-cyano-5-[4-(3-phenylphenyl)dibenzothiophen-2-yl]phenyl]carbazole-3,6-dicarbonitrile (PubChem CID 126761763) has the molecular formula C45H24N4S and a molecular weight of 652.78 g/mol. Its IUPAC name is 9-[3-cyano-5-[4-(3-phenylphenyl)dibenzothiophen-2-yl]phenyl]carbazole-3,6-dicarbonitrile.

Molecular Properties

Compound Name9-[3-cyano-5-[4-(3-phenylphenyl)dibenzothiophen-2-yl]phenyl]carbazole-3,6-dicarbonitrile
PubChem CID126761763
Molecular FormulaC45H24N4S
Molecular Weight652.78 g/mol
Exact Mass652.17
IUPAC Name9-[3-cyano-5-[4-(3-phenylphenyl)dibenzothiophen-2-yl]phenyl]carbazole-3,6-dicarbonitrile
SMILESN#Cc1cc(-c2cc(-c3cccc(-c4ccccc4)c3)c3sc4ccccc4c3c2)cc(-n2c3ccc(C#N)cc3c3cc(C#N)ccc32)c1
InChIInChI=1S/C45H24N4S/c46-25-28-13-15-42-39(19-28)40-20-29(26-47)14-16-43(40)49(42)36-18-30(27-48)17-34(22-36)35-23-38(45-41(24-35)37-11-4-5-12-44(37)50-45)33-10-6-9-32(21-33)31-7-2-1-3-8-31/h1-24H
InChIKeyBGYNGIYXXLUSRK-UHFFFAOYSA-N
XLogP11.77
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.78
LogP ≤ 511.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

9-[3-cyano-5-(3-dibenzothiophen-2-ylphenyl)phenyl]carbazole-3-carbonitrile
CID 126761669
9-[3-cyano-5-(3-phenylphenyl)phenyl]carbazole-3,6-dicarbonitrile
CID 126761640
9-(3-dibenzothiophen-4-ylphenyl)carbazole-3,6-dicarbonitrile
CID 121298270
9-[3-[2-cyano-3-(3-phenylphenyl)phenyl]-5-isocyanophenyl]-6-isocyanocarbazole-3-carbonitrile;9-[3-[3-(2-cyano-3-phenylphenyl)phenyl]-5-isocyanophenyl]-6-isocyanocarbazole-3-carbonitrile;9-[3-[3-cyano-5-(3-phenylphenyl)phenyl]-5-isocyanophenyl]-6-isocyanocarbazole-3-carbonitrile;9-(3-dibenzothiophen-4-yl-5-isocyanophenyl)carbazole;6-isocyano-9-[3-isocyano-5-[3-(3-phenylphenyl)phenyl]phenyl]carbazole-3-carbonitrile
CID 161070419
3-carbazol-9-yl-5-(8-phenyldibenzothiophen-4-yl)benzonitrile
CID 126761716
3-[4-[3-(3-dibenzothiophen-4-yl-6-phenylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 130231244
9-(8-dibenzothiophen-2-yl-6-phenyldibenzothiophen-4-yl)carbazole-3-carbonitrile
CID 146964838
3-dibenzothiophen-4-yl-9-(3,5-diphenylphenyl)carbazole
CID 118228376
9-[3-[3-(3-cyanophenyl)phenyl]-5-(9-phenylcarbazol-3-yl)phenyl]carbazole-3-carbonitrile
CID 126610493
3-[4-[4-(3-dibenzothiophen-4-ylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;6-dibenzothiophen-4-yl-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3-carbonitrile
CID 159388759
3-dibenzothiophen-4-yl-9-[3-(3-dibenzothiophen-4-ylcarbazol-9-yl)-5-phenylphenyl]carbazole
CID 71005186
3-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-(6-phenyl-2-pyridinyl)phenyl]benzonitrile
CID 140922299

Frequently Asked Questions

What is the IUPAC name of 9-[3-cyano-5-[4-(3-phenylphenyl)dibenzothiophen-2-yl]phenyl]carbazole-3,6-dicarbonitrile?
The IUPAC name of 9-[3-cyano-5-[4-(3-phenylphenyl)dibenzothiophen-2-yl]phenyl]carbazole-3,6-dicarbonitrile (CID 126761763) is 9-[3-cyano-5-[4-(3-phenylphenyl)dibenzothiophen-2-yl]phenyl]carbazole-3,6-dicarbonitrile.
What is the SMILES notation for 9-[3-cyano-5-[4-(3-phenylphenyl)dibenzothiophen-2-yl]phenyl]carbazole-3,6-dicarbonitrile?
The canonical SMILES for 9-[3-cyano-5-[4-(3-phenylphenyl)dibenzothiophen-2-yl]phenyl]carbazole-3,6-dicarbonitrile is N#Cc1cc(-c2cc(-c3cccc(-c4ccccc4)c3)c3sc4ccccc4c3c2)cc(-n2c3ccc(C#N)cc3c3cc(C#N)ccc32)c1.
What is the InChIKey of 9-[3-cyano-5-[4-(3-phenylphenyl)dibenzothiophen-2-yl]phenyl]carbazole-3,6-dicarbonitrile?
The InChIKey is BGYNGIYXXLUSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H24N4S/c46-25-28-13-15-42-39(19-28)40-20-29(26-47)14-16-43(40)49(42)36-18-30(27-48)17-34(22-36)35-23-38(45-41(24-35)37-11-4-5-12-44(37)50-45)33-10-6-9-32(21-33)31-7-2-1-3-8-31/h1-24H.
What are the key properties of 9-[3-cyano-5-[4-(3-phenylphenyl)dibenzothiophen-2-yl]phenyl]carbazole-3,6-dicarbonitrile?
9-[3-cyano-5-[4-(3-phenylphenyl)dibenzothiophen-2-yl]phenyl]carbazole-3,6-dicarbonitrile has a molecular weight of 652.78 g/mol, XLogP of 11.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-cyano-5-[4-(3-phenylphenyl)dibenzothiophen-2-yl]phenyl]carbazole-3,6-dicarbonitrile is sourced from PubChem (CID 126761763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).