4-(2-phenyl-[1]benzofuro[2,3-d]pyrimidin-4-yl)-2-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile

C47H27N5O — CID 170050861

IUPAC4-(2-phenyl-[1]benzofuro[2,3-d]pyrimidin-4-yl)-2-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile
SMILESN#Cc1ccc(-c2nc(-c3ccccc3)nc3oc4ccccc4c23)cc1-n1c2ccccc2c2ccc3c(c4ccccc4n3-c3ccccc3)c21
InChIInChI=1S/C47H27N5O/c48-28-31-24-23-30(44-43-36-19-9-12-22-41(36)53-47(43)50-46(49-44)29-13-3-1-4-14-29)27-40(31)52-37-20-10-7-17-33(37)34-25-26-39-42(45(34)52)35-18-8-11-21-38(35)51(39)32-15-5-2-6-16-32/h1-27H
InChIKeyWTEPVTYUWNROKU-UHFFFAOYSA-N
MW677.77 g/mol
LogP11.78
Rot. Bonds4

About 4-(2-phenyl-[1]benzofuro[2,3-d]pyrimidin-4-yl)-2-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile

4-(2-phenyl-[1]benzofuro[2,3-d]pyrimidin-4-yl)-2-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile (PubChem CID 170050861) has the molecular formula C47H27N5O and a molecular weight of 677.77 g/mol. Its IUPAC name is 4-(2-phenyl-[1]benzofuro[2,3-d]pyrimidin-4-yl)-2-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile.

Molecular Properties

Compound Name4-(2-phenyl-[1]benzofuro[2,3-d]pyrimidin-4-yl)-2-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile
PubChem CID170050861
Molecular FormulaC47H27N5O
Molecular Weight677.77 g/mol
Exact Mass677.22
IUPAC Name4-(2-phenyl-[1]benzofuro[2,3-d]pyrimidin-4-yl)-2-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile
SMILESN#Cc1ccc(-c2nc(-c3ccccc3)nc3oc4ccccc4c23)cc1-n1c2ccccc2c2ccc3c(c4ccccc4n3-c3ccccc3)c21
InChIInChI=1S/C47H27N5O/c48-28-31-24-23-30(44-43-36-19-9-12-22-41(36)53-47(43)50-46(49-44)29-13-3-1-4-14-29)27-40(31)52-37-20-10-7-17-33(37)34-25-26-39-42(45(34)52)35-18-8-11-21-38(35)51(39)32-15-5-2-6-16-32/h1-27H
InChIKeyWTEPVTYUWNROKU-UHFFFAOYSA-N
XLogP11.78
TPSA72.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.77
LogP ≤ 511.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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
4-(4,6-diphenylpyrimidin-2-yl)-2-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile
CID 177100715
4-phenyl-2-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-[1]benzofuro[2,3-d]pyrimidine
CID 130333492
4-phenyl-2-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile
CID 170050483
1-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(12-phenylindolo[3,2-c]carbazol-5-yl)dibenzofuran-2-carbonitrile
CID 155158821
12-[3-(2-phenyl-[1]benzofuro[2,3-d]pyrimidin-4-yl)phenyl]-[1]benzofuro[3,2-a]carbazole
CID 130334102
5-[2-phenyl-6-(9-phenylcarbazol-3-yl)-[1]benzofuro[2,3-d]pyrimidin-4-yl]benzene-1,3-dicarbonitrile
CID 167250856
4-(5,12-diphenylindolo[3,2-c]carbazol-9-yl)-2,6-diphenylpyrimidine-5-carbonitrile
CID 163455194
12-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-5-phenylindolo[3,2-c]carbazole
CID 169015007
4-[4-[4-(3-cyanophenyl)-3-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-2-(12-phenylindolo[3,2-c]carbazol-5-yl)benzonitrile
CID 170664969
2-(5,12-diphenylindolo[3,2-c]carbazol-10-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
CID 163582346
5-(5-cyano-2,6-diphenylpyrimidin-4-yl)-2-(5-phenylindolo[3,2-c]carbazol-12-yl)benzene-1,3-dicarbonitrile
CID 170253873

Frequently Asked Questions

What is the IUPAC name of 4-(2-phenyl-[1]benzofuro[2,3-d]pyrimidin-4-yl)-2-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile?
The IUPAC name of 4-(2-phenyl-[1]benzofuro[2,3-d]pyrimidin-4-yl)-2-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile (CID 170050861) is 4-(2-phenyl-[1]benzofuro[2,3-d]pyrimidin-4-yl)-2-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile.
What is the SMILES notation for 4-(2-phenyl-[1]benzofuro[2,3-d]pyrimidin-4-yl)-2-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile?
The canonical SMILES for 4-(2-phenyl-[1]benzofuro[2,3-d]pyrimidin-4-yl)-2-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile is N#Cc1ccc(-c2nc(-c3ccccc3)nc3oc4ccccc4c23)cc1-n1c2ccccc2c2ccc3c(c4ccccc4n3-c3ccccc3)c21.
What is the InChIKey of 4-(2-phenyl-[1]benzofuro[2,3-d]pyrimidin-4-yl)-2-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile?
The InChIKey is WTEPVTYUWNROKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H27N5O/c48-28-31-24-23-30(44-43-36-19-9-12-22-41(36)53-47(43)50-46(49-44)29-13-3-1-4-14-29)27-40(31)52-37-20-10-7-17-33(37)34-25-26-39-42(45(34)52)35-18-8-11-21-38(35)51(39)32-15-5-2-6-16-32/h1-27H.
What are the key properties of 4-(2-phenyl-[1]benzofuro[2,3-d]pyrimidin-4-yl)-2-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile?
4-(2-phenyl-[1]benzofuro[2,3-d]pyrimidin-4-yl)-2-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile has a molecular weight of 677.77 g/mol, XLogP of 11.78, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenyl-[1]benzofuro[2,3-d]pyrimidin-4-yl)-2-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile is sourced from PubChem (CID 170050861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).