2-[4-([1]benzofuro[2,3-b]carbazol-7-yl)-3,5-diphenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile

C53H32N4O — CID 163636358

IUPAC2-[4-([1]benzofuro[2,3-b]carbazol-7-yl)-3,5-diphenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc(-c2cc(-c3ccccc3)c(-n3c4ccccc4c4cc5c(cc43)oc3ccccc35)c(-c3ccccc3)c2)nc1-c1ccccc1
InChIInChI=1S/C53H32N4O/c54-33-45-50(36-21-9-3-10-22-36)55-53(56-51(45)37-23-11-4-12-24-37)38-29-41(34-17-5-1-6-18-34)52(42(30-38)35-19-7-2-8-20-35)57-46-27-15-13-25-39(46)43-31-44-40-26-14-16-28-48(40)58-49(44)32-47(43)57/h1-32H
InChIKeyGQNGYJKOHXSHNT-UHFFFAOYSA-N
MW740.87 g/mol
LogP13.68
Rot. Bonds6

About 2-[4-([1]benzofuro[2,3-b]carbazol-7-yl)-3,5-diphenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile

2-[4-([1]benzofuro[2,3-b]carbazol-7-yl)-3,5-diphenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile (PubChem CID 163636358) has the molecular formula C53H32N4O and a molecular weight of 740.87 g/mol. Its IUPAC name is 2-[4-([1]benzofuro[2,3-b]carbazol-7-yl)-3,5-diphenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[4-([1]benzofuro[2,3-b]carbazol-7-yl)-3,5-diphenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile
PubChem CID163636358
Molecular FormulaC53H32N4O
Molecular Weight740.87 g/mol
Exact Mass740.26
IUPAC Name2-[4-([1]benzofuro[2,3-b]carbazol-7-yl)-3,5-diphenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc(-c2cc(-c3ccccc3)c(-n3c4ccccc4c4cc5c(cc43)oc3ccccc35)c(-c3ccccc3)c2)nc1-c1ccccc1
InChIInChI=1S/C53H32N4O/c54-33-45-50(36-21-9-3-10-22-36)55-53(56-51(45)37-23-11-4-12-24-37)38-29-41(34-17-5-1-6-18-34)52(42(30-38)35-19-7-2-8-20-35)57-46-27-15-13-25-39(46)43-31-44-40-26-14-16-28-48(40)58-49(44)32-47(43)57/h1-32H
InChIKeyGQNGYJKOHXSHNT-UHFFFAOYSA-N
XLogP13.68
TPSA67.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.87
LogP ≤ 513.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-[1]benzofuro[2,3-b]carbazole
CID 146280840
4-[4-([1]benzofuro[2,3-b]carbazol-7-yl)-3-cyanophenyl]-2-dibenzofuran-2-yl-6-phenylpyrimidine-5-carbonitrile
CID 170253018
2-[2-([1]benzofuro[3,2-b]carbazol-11-yl)-5-phenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile
CID 163970848
4-[4-([1]benzofuro[2,3-b]carbazol-7-yl)-3-isocyanophenyl]-2,6-diphenylpyrimidine-5-carbonitrile
CID 163722504
4-naphthalen-2-yl-2-phenyl-6-(7-phenyl-[1]benzofuro[2,3-b]carbazol-10-yl)pyrimidine-5-carbonitrile
CID 171745775
2-(4-carbazol-9-yl-3-phenylphenyl)-4,6-diphenylpyrimidine-5-carbonitrile
CID 163540972
4-[4-([1]benzofuro[2,3-b]carbazol-7-yl)-3-cyanophenyl]-2-dibenzothiophen-1-yl-6-phenylpyrimidine-5-carbonitrile
CID 170253111
2-([1]benzofuro[2,3-b]carbazol-7-yl)-3,4,5-tri(carbazol-9-yl)-6-isocyanobenzonitrile
CID 156680348
2-[4-([1]benzofuro[3,2-a]carbazol-12-yl)-3,5-diphenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile;2-[2-([1]benzofuro[3,2-a]carbazol-12-yl)-5-phenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile;2-[3-([1]benzofuro[3,2-a]carbazol-12-yl)-5-phenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile
CID 163963951
4-[4-([1]benzothiolo[2,3-b]carbazol-7-yl)-3-cyanophenyl]-2-dibenzofuran-2-yl-6-phenylpyrimidine-5-carbonitrile
CID 170252823
2-[3,5-diphenyl-4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]-4,6-diphenylpyrimidine-5-carbonitrile
CID 163600124
7-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-[1]benzothiolo[2,3-b]carbazole
CID 146280819

Frequently Asked Questions

What is the IUPAC name of 2-[4-([1]benzofuro[2,3-b]carbazol-7-yl)-3,5-diphenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile?
The IUPAC name of 2-[4-([1]benzofuro[2,3-b]carbazol-7-yl)-3,5-diphenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile (CID 163636358) is 2-[4-([1]benzofuro[2,3-b]carbazol-7-yl)-3,5-diphenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[4-([1]benzofuro[2,3-b]carbazol-7-yl)-3,5-diphenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile?
The canonical SMILES for 2-[4-([1]benzofuro[2,3-b]carbazol-7-yl)-3,5-diphenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile is N#Cc1c(-c2ccccc2)nc(-c2cc(-c3ccccc3)c(-n3c4ccccc4c4cc5c(cc43)oc3ccccc35)c(-c3ccccc3)c2)nc1-c1ccccc1.
What is the InChIKey of 2-[4-([1]benzofuro[2,3-b]carbazol-7-yl)-3,5-diphenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile?
The InChIKey is GQNGYJKOHXSHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H32N4O/c54-33-45-50(36-21-9-3-10-22-36)55-53(56-51(45)37-23-11-4-12-24-37)38-29-41(34-17-5-1-6-18-34)52(42(30-38)35-19-7-2-8-20-35)57-46-27-15-13-25-39(46)43-31-44-40-26-14-16-28-48(40)58-49(44)32-47(43)57/h1-32H.
What are the key properties of 2-[4-([1]benzofuro[2,3-b]carbazol-7-yl)-3,5-diphenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile?
2-[4-([1]benzofuro[2,3-b]carbazol-7-yl)-3,5-diphenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile has a molecular weight of 740.87 g/mol, XLogP of 13.68, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-([1]benzofuro[2,3-b]carbazol-7-yl)-3,5-diphenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile is sourced from PubChem (CID 163636358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).