5-[2-phenyl-6-(9-phenylcarbazol-3-yl)-[1]benzofuro[2,3-d]pyrimidin-4-yl]benzene-1,3-dicarbonitrile

C42H23N5O — CID 167250856

IUPAC5-[2-phenyl-6-(9-phenylcarbazol-3-yl)-[1]benzofuro[2,3-d]pyrimidin-4-yl]benzene-1,3-dicarbonitrile
SMILESN#Cc1cc(C#N)cc(-c2nc(-c3ccccc3)nc3oc4ccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cc4c23)c1
InChIInChI=1S/C42H23N5O/c43-24-26-19-27(25-44)21-31(20-26)40-39-35-23-30(16-18-38(35)48-42(39)46-41(45-40)28-9-3-1-4-10-28)29-15-17-37-34(22-29)33-13-7-8-14-36(33)47(37)32-11-5-2-6-12-32/h1-23H
InChIKeyOZZAHCLCNWPDLY-UHFFFAOYSA-N
MW613.68 g/mol
LogP10.22
Rot. Bonds4

About 5-[2-phenyl-6-(9-phenylcarbazol-3-yl)-[1]benzofuro[2,3-d]pyrimidin-4-yl]benzene-1,3-dicarbonitrile

5-[2-phenyl-6-(9-phenylcarbazol-3-yl)-[1]benzofuro[2,3-d]pyrimidin-4-yl]benzene-1,3-dicarbonitrile (PubChem CID 167250856) has the molecular formula C42H23N5O and a molecular weight of 613.68 g/mol. Its IUPAC name is 5-[2-phenyl-6-(9-phenylcarbazol-3-yl)-[1]benzofuro[2,3-d]pyrimidin-4-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name5-[2-phenyl-6-(9-phenylcarbazol-3-yl)-[1]benzofuro[2,3-d]pyrimidin-4-yl]benzene-1,3-dicarbonitrile
PubChem CID167250856
Molecular FormulaC42H23N5O
Molecular Weight613.68 g/mol
Exact Mass613.19
IUPAC Name5-[2-phenyl-6-(9-phenylcarbazol-3-yl)-[1]benzofuro[2,3-d]pyrimidin-4-yl]benzene-1,3-dicarbonitrile
SMILESN#Cc1cc(C#N)cc(-c2nc(-c3ccccc3)nc3oc4ccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cc4c23)c1
InChIInChI=1S/C42H23N5O/c43-24-26-19-27(25-44)21-31(20-26)40-39-35-23-30(16-18-38(35)48-42(39)46-41(45-40)28-9-3-1-4-10-28)29-15-17-37-34(22-29)33-13-7-8-14-36(33)47(37)32-11-5-2-6-12-32/h1-23H
InChIKeyOZZAHCLCNWPDLY-UHFFFAOYSA-N
XLogP10.22
TPSA91.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.68
LogP ≤ 510.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-isocyano-5-[2-phenyl-6-(9-phenylcarbazol-3-yl)-[1]benzofuro[2,3-d]pyrimidin-4-yl]benzonitrile
CID 153313869
2,6-diphenyl-4-[8-[9-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-3-yl]dibenzofuran-1-yl]-[1]benzofuro[2,3-d]pyrimidine
CID 170529246
4-(2-phenyl-[1]benzofuro[2,3-d]pyrimidin-4-yl)-2-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile
CID 170050861
5-[8-[3-(4,6-diphenylpyrimidin-2-yl)carbazol-9-yl]dibenzofuran-2-yl]benzene-1,3-dicarbonitrile
CID 122575941
2-methyl-4-(9-phenylcarbazol-3-yl)-[1]benzofuro[2,3-d]pyrimidine
CID 130266702
4-(2-phenyl-[1]benzofuro[2,3-d]pyrimidin-4-yl)-2-(5-phenylindolo[3,2-b]carbazol-11-yl)-6-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile
CID 177100811
3-[9-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]dibenzofuran-2-yl]-9-phenylcarbazole
CID 138475154
5-[4-(4-fluorophenyl)-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]benzene-1,3-dicarbonitrile
CID 144600852
4-[6-[3,5-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-2-(4-cyanophenyl)pyrimidin-4-yl]benzonitrile
CID 118259453
2-[3-(6,9-diphenylcarbazol-3-yl)phenyl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine;4-[3-[3-(6,9-diphenylcarbazol-4-yl)phenyl]phenyl]-2-(3-phenylphenyl)-[1]benzofuro[2,3-d]pyrimidine;4-[3-[3-(9-phenylcarbazol-4-yl)phenyl]phenyl]-2-(3-phenylphenyl)-[1]benzofuro[2,3-d]pyrimidine;4-phenyl-2-[3-(9-phenylcarbazol-3-yl)phenyl]-[1]benzofuro[2,3-d]pyrimidine;4-phenyl-2-[3-[3-(9-phenylcarbazol-3-yl)phenyl]phenyl]-[1]benzofuro[2,3-d]pyrimidine
CID 163495348
3-[8-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]dibenzofuran-2-yl]-9-phenylcarbazole;3-[8-[9-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazol-3-yl]dibenzofuran-2-yl]-9-phenylcarbazole
CID 159222480
3-[2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]phenyl]-9-phenylcarbazole
CID 118507827

Frequently Asked Questions

What is the IUPAC name of 5-[2-phenyl-6-(9-phenylcarbazol-3-yl)-[1]benzofuro[2,3-d]pyrimidin-4-yl]benzene-1,3-dicarbonitrile?
The IUPAC name of 5-[2-phenyl-6-(9-phenylcarbazol-3-yl)-[1]benzofuro[2,3-d]pyrimidin-4-yl]benzene-1,3-dicarbonitrile (CID 167250856) is 5-[2-phenyl-6-(9-phenylcarbazol-3-yl)-[1]benzofuro[2,3-d]pyrimidin-4-yl]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 5-[2-phenyl-6-(9-phenylcarbazol-3-yl)-[1]benzofuro[2,3-d]pyrimidin-4-yl]benzene-1,3-dicarbonitrile?
The canonical SMILES for 5-[2-phenyl-6-(9-phenylcarbazol-3-yl)-[1]benzofuro[2,3-d]pyrimidin-4-yl]benzene-1,3-dicarbonitrile is N#Cc1cc(C#N)cc(-c2nc(-c3ccccc3)nc3oc4ccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cc4c23)c1.
What is the InChIKey of 5-[2-phenyl-6-(9-phenylcarbazol-3-yl)-[1]benzofuro[2,3-d]pyrimidin-4-yl]benzene-1,3-dicarbonitrile?
The InChIKey is OZZAHCLCNWPDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H23N5O/c43-24-26-19-27(25-44)21-31(20-26)40-39-35-23-30(16-18-38(35)48-42(39)46-41(45-40)28-9-3-1-4-10-28)29-15-17-37-34(22-29)33-13-7-8-14-36(33)47(37)32-11-5-2-6-12-32/h1-23H.
What are the key properties of 5-[2-phenyl-6-(9-phenylcarbazol-3-yl)-[1]benzofuro[2,3-d]pyrimidin-4-yl]benzene-1,3-dicarbonitrile?
5-[2-phenyl-6-(9-phenylcarbazol-3-yl)-[1]benzofuro[2,3-d]pyrimidin-4-yl]benzene-1,3-dicarbonitrile has a molecular weight of 613.68 g/mol, XLogP of 10.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-phenyl-6-(9-phenylcarbazol-3-yl)-[1]benzofuro[2,3-d]pyrimidin-4-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 167250856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).