3-[2-[3-[(3-phenyldibenzofuran-2-yl)amino]phenyl]-1,4-dihydroquinazolin-4-yl]benzonitrile

C39H26N4O — CID 118534237

IUPAC3-[2-[3-[(3-phenyldibenzofuran-2-yl)amino]phenyl]-1,4-dihydroquinazolin-4-yl]benzonitrile
SMILESN#Cc1cccc(C2N=C(c3cccc(Nc4cc5c(cc4-c4ccccc4)oc4ccccc45)c3)Nc3ccccc32)c1
InChIInChI=1S/C39H26N4O/c40-24-25-10-8-13-27(20-25)38-31-17-4-6-18-34(31)42-39(43-38)28-14-9-15-29(21-28)41-35-22-33-30-16-5-7-19-36(30)44-37(33)23-32(35)26-11-2-1-3-12-26/h1-23,38,41H,(H,42,43)
InChIKeyHJDHDLPYLFXVDJ-UHFFFAOYSA-N
MW566.66 g/mol
LogP9.83
Rot. Bonds5

About 3-[2-[3-[(3-phenyldibenzofuran-2-yl)amino]phenyl]-1,4-dihydroquinazolin-4-yl]benzonitrile

3-[2-[3-[(3-phenyldibenzofuran-2-yl)amino]phenyl]-1,4-dihydroquinazolin-4-yl]benzonitrile (PubChem CID 118534237) has the molecular formula C39H26N4O and a molecular weight of 566.66 g/mol. Its IUPAC name is 3-[2-[3-[(3-phenyldibenzofuran-2-yl)amino]phenyl]-1,4-dihydroquinazolin-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[2-[3-[(3-phenyldibenzofuran-2-yl)amino]phenyl]-1,4-dihydroquinazolin-4-yl]benzonitrile
PubChem CID118534237
Molecular FormulaC39H26N4O
Molecular Weight566.66 g/mol
Exact Mass566.21
IUPAC Name3-[2-[3-[(3-phenyldibenzofuran-2-yl)amino]phenyl]-1,4-dihydroquinazolin-4-yl]benzonitrile
SMILESN#Cc1cccc(C2N=C(c3cccc(Nc4cc5c(cc4-c4ccccc4)oc4ccccc45)c3)Nc3ccccc32)c1
InChIInChI=1S/C39H26N4O/c40-24-25-10-8-13-27(20-25)38-31-17-4-6-18-34(31)42-39(43-38)28-14-9-15-29(21-28)41-35-22-33-30-16-5-7-19-36(30)44-37(33)23-32(35)26-11-2-1-3-12-26/h1-23,38,41H,(H,42,43)
InChIKeyHJDHDLPYLFXVDJ-UHFFFAOYSA-N
XLogP9.83
TPSA73.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.66
LogP ≤ 59.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-methylphenyl)-3-phenyldibenzofuran-2-amine
CID 121356816
N-(3-dibenzofuran-2-ylphenyl)-2-phenylaniline
CID 121360316
3-[4-(9H-carbazol-3-yl)-2-phenylanilino]benzonitrile
CID 129238384
4-[3-[2-phenyl-4-[4-(3-phenylphenyl)phenyl]anilino]phenyl]benzonitrile
CID 118682618
3-[4-[3-([1]benzofuro[3,2-b]carbazol-11-yl)phenyl]-6-phenyl-1,2-dihydro-1,3,5-triazin-2-yl]benzonitrile
CID 159040937
4-[4-([1]benzofuro[3,2-b]carbazol-11-yl)-2-cyanophenyl]-2-phenyl-1,4-dihydroquinazoline-6,8-dicarbonitrile
CID 163924416
2-[4-[3-(2-anilinophenyl)phenyl]phenyl]-N-(3-dibenzofuran-3-ylphenyl)aniline
CID 118534074
2-dibenzofuran-2-yl-4-(7-phenyldibenzofuran-1-yl)-6-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazine
CID 167029928
4-dibenzofuran-3-yl-2-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,4-dihydro-1,3,5-triazine
CID 166961082
2,3-diphenyldibenzofuran
CID 12699263
7-[2-(3-cyanophenyl)-3-dibenzofuran-3-ylphenyl]dibenzofuran-2-carbonitrile
CID 146353959
3-[2-[3-([1]benzofuro[3,2-b]carbazol-11-yl)phenyl]-6-phenyl-1,2-dihydropyrimidin-4-yl]benzonitrile
CID 121322629

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[(3-phenyldibenzofuran-2-yl)amino]phenyl]-1,4-dihydroquinazolin-4-yl]benzonitrile?
The IUPAC name of 3-[2-[3-[(3-phenyldibenzofuran-2-yl)amino]phenyl]-1,4-dihydroquinazolin-4-yl]benzonitrile (CID 118534237) is 3-[2-[3-[(3-phenyldibenzofuran-2-yl)amino]phenyl]-1,4-dihydroquinazolin-4-yl]benzonitrile.
What is the SMILES notation for 3-[2-[3-[(3-phenyldibenzofuran-2-yl)amino]phenyl]-1,4-dihydroquinazolin-4-yl]benzonitrile?
The canonical SMILES for 3-[2-[3-[(3-phenyldibenzofuran-2-yl)amino]phenyl]-1,4-dihydroquinazolin-4-yl]benzonitrile is N#Cc1cccc(C2N=C(c3cccc(Nc4cc5c(cc4-c4ccccc4)oc4ccccc45)c3)Nc3ccccc32)c1.
What is the InChIKey of 3-[2-[3-[(3-phenyldibenzofuran-2-yl)amino]phenyl]-1,4-dihydroquinazolin-4-yl]benzonitrile?
The InChIKey is HJDHDLPYLFXVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H26N4O/c40-24-25-10-8-13-27(20-25)38-31-17-4-6-18-34(31)42-39(43-38)28-14-9-15-29(21-28)41-35-22-33-30-16-5-7-19-36(30)44-37(33)23-32(35)26-11-2-1-3-12-26/h1-23,38,41H,(H,42,43).
What are the key properties of 3-[2-[3-[(3-phenyldibenzofuran-2-yl)amino]phenyl]-1,4-dihydroquinazolin-4-yl]benzonitrile?
3-[2-[3-[(3-phenyldibenzofuran-2-yl)amino]phenyl]-1,4-dihydroquinazolin-4-yl]benzonitrile has a molecular weight of 566.66 g/mol, XLogP of 9.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[(3-phenyldibenzofuran-2-yl)amino]phenyl]-1,4-dihydroquinazolin-4-yl]benzonitrile is sourced from PubChem (CID 118534237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).