3-[3-([1]benzofuro[3,2-b]carbazol-11-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile

C47H28N4O — CID 140922255

IUPAC3-[3-([1]benzofuro[3,2-b]carbazol-11-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile
SMILESN#Cc1cccc(-c2cc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc(-n3c4ccccc4c4cc5oc6ccccc6c5cc43)c2)c1
InChIInChI=1S/C47H28N4O/c48-29-30-12-11-17-33(22-30)34-23-35(47-49-41(31-13-3-1-4-14-31)28-42(50-47)32-15-5-2-6-16-32)25-36(24-34)51-43-20-9-7-18-37(43)39-27-46-40(26-44(39)51)38-19-8-10-21-45(38)52-46/h1-28H
InChIKeyVPUTXMFKJXOOPG-UHFFFAOYSA-N
MW664.77 g/mol
LogP12.01
Rot. Bonds5

About 3-[3-([1]benzofuro[3,2-b]carbazol-11-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile

3-[3-([1]benzofuro[3,2-b]carbazol-11-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile (PubChem CID 140922255) has the molecular formula C47H28N4O and a molecular weight of 664.77 g/mol. Its IUPAC name is 3-[3-([1]benzofuro[3,2-b]carbazol-11-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile.

Molecular Properties

Compound Name3-[3-([1]benzofuro[3,2-b]carbazol-11-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile
PubChem CID140922255
Molecular FormulaC47H28N4O
Molecular Weight664.77 g/mol
Exact Mass664.23
IUPAC Name3-[3-([1]benzofuro[3,2-b]carbazol-11-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile
SMILESN#Cc1cccc(-c2cc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc(-n3c4ccccc4c4cc5oc6ccccc6c5cc43)c2)c1
InChIInChI=1S/C47H28N4O/c48-29-30-12-11-17-33(22-30)34-23-35(47-49-41(31-13-3-1-4-14-31)28-42(50-47)32-15-5-2-6-16-32)25-36(24-34)51-43-20-9-7-18-37(43)39-27-46-40(26-44(39)51)38-19-8-10-21-45(38)52-46/h1-28H
InChIKeyVPUTXMFKJXOOPG-UHFFFAOYSA-N
XLogP12.01
TPSA67.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.77
LogP ≤ 512.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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-[3-([1]benzofuro[2,3-b]carbazol-7-yl)-5-carbazol-9-ylphenyl]benzonitrile
CID 139340044
2-[3-[3-([1]benzofuro[3,2-b]carbazol-11-yl)phenyl]phenyl]pyridine-4-carbonitrile
CID 146543126
3-[3-carbazol-9-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile;3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-phenylcarbazol-9-yl)phenyl]benzonitrile;3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[2-(4-phenylphenyl)carbazol-9-yl]phenyl]benzonitrile
CID 161408027
5-[8-[3-(4,6-diphenylpyrimidin-2-yl)carbazol-9-yl]dibenzofuran-2-yl]benzene-1,3-dicarbonitrile
CID 122575941
9-[3-carbazol-9-yl-5-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]carbazole;9-[3-carbazol-9-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazole;4-[3,5-di(dibenzofuran-2-yl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 158561754
3-[2-(3-carbazol-9-yl-5-dibenzofuran-2-ylphenyl)phenyl]benzonitrile
CID 126610434
3-[2-([1]benzofuro[3,2-b]carbazol-11-yl)quinazolin-4-yl]benzonitrile
CID 126591186
3-[4,6-bis[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]benzonitrile
CID 118259301
5-[3-(2-phenylcarbazol-9-yl)-5-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzene-1,3-dicarbonitrile
CID 140922346
3-[3-(3-carbazol-9-ylcarbazol-9-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile;3-[3-(2-dibenzofuran-4-ylcarbazol-9-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile;3-[3-(2-dibenzothiophen-4-ylcarbazol-9-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile
CID 159560310
11-(3,5-diphenylphenyl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-b]carbazole
CID 163758695

Frequently Asked Questions

What is the IUPAC name of 3-[3-([1]benzofuro[3,2-b]carbazol-11-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile?
The IUPAC name of 3-[3-([1]benzofuro[3,2-b]carbazol-11-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile (CID 140922255) is 3-[3-([1]benzofuro[3,2-b]carbazol-11-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile.
What is the SMILES notation for 3-[3-([1]benzofuro[3,2-b]carbazol-11-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile?
The canonical SMILES for 3-[3-([1]benzofuro[3,2-b]carbazol-11-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile is N#Cc1cccc(-c2cc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc(-n3c4ccccc4c4cc5oc6ccccc6c5cc43)c2)c1.
What is the InChIKey of 3-[3-([1]benzofuro[3,2-b]carbazol-11-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile?
The InChIKey is VPUTXMFKJXOOPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H28N4O/c48-29-30-12-11-17-33(22-30)34-23-35(47-49-41(31-13-3-1-4-14-31)28-42(50-47)32-15-5-2-6-16-32)25-36(24-34)51-43-20-9-7-18-37(43)39-27-46-40(26-44(39)51)38-19-8-10-21-45(38)52-46/h1-28H.
What are the key properties of 3-[3-([1]benzofuro[3,2-b]carbazol-11-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile?
3-[3-([1]benzofuro[3,2-b]carbazol-11-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile has a molecular weight of 664.77 g/mol, XLogP of 12.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-([1]benzofuro[3,2-b]carbazol-11-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile is sourced from PubChem (CID 140922255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).