4-[4-(7-dibenzofuran-3-ylpyren-2-yl)-N-pyridin-3-ylanilino]benzonitrile

C46H27N3O — CID 90308117

IUPAC4-[4-(7-dibenzofuran-3-ylpyren-2-yl)-N-pyridin-3-ylanilino]benzonitrile
SMILESN#Cc1ccc(N(c2ccc(-c3cc4ccc5cc(-c6ccc7c(c6)oc6ccccc67)cc6ccc(c3)c4c56)cc2)c2cccnc2)cc1
InChIInChI=1S/C46H27N3O/c47-27-29-7-16-38(17-8-29)49(40-4-3-21-48-28-40)39-18-13-30(14-19-39)36-22-32-9-11-34-24-37(25-35-12-10-33(23-36)45(32)46(34)35)31-15-20-42-41-5-1-2-6-43(41)50-44(42)26-31/h1-26,28H
InChIKeyNIRWRICVOVKXGR-UHFFFAOYSA-N
MW637.74 g/mol
LogP12.55
Rot. Bonds5

About 4-[4-(7-dibenzofuran-3-ylpyren-2-yl)-N-pyridin-3-ylanilino]benzonitrile

4-[4-(7-dibenzofuran-3-ylpyren-2-yl)-N-pyridin-3-ylanilino]benzonitrile (PubChem CID 90308117) has the molecular formula C46H27N3O and a molecular weight of 637.74 g/mol. Its IUPAC name is 4-[4-(7-dibenzofuran-3-ylpyren-2-yl)-N-pyridin-3-ylanilino]benzonitrile.

Molecular Properties

Compound Name4-[4-(7-dibenzofuran-3-ylpyren-2-yl)-N-pyridin-3-ylanilino]benzonitrile
PubChem CID90308117
Molecular FormulaC46H27N3O
Molecular Weight637.74 g/mol
Exact Mass637.22
IUPAC Name4-[4-(7-dibenzofuran-3-ylpyren-2-yl)-N-pyridin-3-ylanilino]benzonitrile
SMILESN#Cc1ccc(N(c2ccc(-c3cc4ccc5cc(-c6ccc7c(c6)oc6ccccc67)cc6ccc(c3)c4c56)cc2)c2cccnc2)cc1
InChIInChI=1S/C46H27N3O/c47-27-29-7-16-38(17-8-29)49(40-4-3-21-48-28-40)39-18-13-30(14-19-39)36-22-32-9-11-34-24-37(25-35-12-10-33(23-36)45(32)46(34)35)31-15-20-42-41-5-1-2-6-43(41)50-44(42)26-31/h1-26,28H
InChIKeyNIRWRICVOVKXGR-UHFFFAOYSA-N
XLogP12.55
TPSA53.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.74
LogP ≤ 512.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4-(N-[4-[7-[4-(N-dibenzofuran-3-ylanilino)phenyl]naphthalen-2-yl]phenyl]-4-phenylanilino)benzonitrile
CID 149392924
4-[N-dibenzofuran-3-yl-4-[4-(N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]anilino]benzonitrile
CID 71126867
4-[4-(10-dibenzofuran-3-yl-15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaenyl)-N-pyridin-3-ylanilino]benzonitrile;4-[4-(10-dibenzothiophen-3-yl-15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaenyl)-N-naphthalen-1-ylanilino]benzonitrile;4-(N-[4-(10-dibenzothiophen-3-yl-15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaenyl)phenyl]anilino)benzonitrile;4-[4-(10-dibenzothiophen-3-yl-15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaenyl)-N-quinolin-8-ylanilino]benzonitrile;4-(N-[4-(15,15-dimethyl-10-pyridin-2-yl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaenyl)phenyl]anilino)benzonitrile
CID 165021544
N-(4-dibenzofuran-3-ylphenyl)-4-naphthalen-2-yl-N-phenylaniline
CID 166974853
N-[4-[4-[3,5-di(dibenzofuran-3-yl)phenyl]phenyl]phenyl]-N-phenylnaphthalen-2-amine
CID 121450043
N-[4-[4-(4-dibenzofuran-3-yl-N-naphthalen-2-ylanilino)phenyl]phenyl]-N-(4-dibenzofuran-3-ylphenyl)naphthalen-2-amine
CID 122533769
N-(4-dibenzofuran-3-ylphenyl)-3-naphthalen-2-yl-N-phenylaniline
CID 167324119
N-(4-dibenzofuran-3-ylphenyl)-3-naphthalen-2-yl-N-[4-(4-phenylphenyl)phenyl]aniline
CID 167324392
N-(4-dibenzofuran-3-ylphenyl)-N-(3-naphthalen-2-ylphenyl)-3,5-diphenylaniline
CID 167323705
N-[4-[3,5-di(dibenzofuran-3-yl)phenyl]phenyl]-N,3-diphenylaniline;N-[4-[3,5-di(dibenzofuran-3-yl)phenyl]phenyl]-N,4-diphenylaniline;N-[4-[3,5-di(dibenzofuran-3-yl)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 161375277
3-[3-(N-(4-dibenzofuran-3-ylphenyl)-4-phenylanilino)phenyl]-N,N-diphenylaniline
CID 167086965
3-[3-(N-(4-dibenzofuran-3-ylphenyl)-4-phenylanilino)phenyl]-N,N-bis(4-phenylphenyl)aniline
CID 167086964

Frequently Asked Questions

What is the IUPAC name of 4-[4-(7-dibenzofuran-3-ylpyren-2-yl)-N-pyridin-3-ylanilino]benzonitrile?
The IUPAC name of 4-[4-(7-dibenzofuran-3-ylpyren-2-yl)-N-pyridin-3-ylanilino]benzonitrile (CID 90308117) is 4-[4-(7-dibenzofuran-3-ylpyren-2-yl)-N-pyridin-3-ylanilino]benzonitrile.
What is the SMILES notation for 4-[4-(7-dibenzofuran-3-ylpyren-2-yl)-N-pyridin-3-ylanilino]benzonitrile?
The canonical SMILES for 4-[4-(7-dibenzofuran-3-ylpyren-2-yl)-N-pyridin-3-ylanilino]benzonitrile is N#Cc1ccc(N(c2ccc(-c3cc4ccc5cc(-c6ccc7c(c6)oc6ccccc67)cc6ccc(c3)c4c56)cc2)c2cccnc2)cc1.
What is the InChIKey of 4-[4-(7-dibenzofuran-3-ylpyren-2-yl)-N-pyridin-3-ylanilino]benzonitrile?
The InChIKey is NIRWRICVOVKXGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H27N3O/c47-27-29-7-16-38(17-8-29)49(40-4-3-21-48-28-40)39-18-13-30(14-19-39)36-22-32-9-11-34-24-37(25-35-12-10-33(23-36)45(32)46(34)35)31-15-20-42-41-5-1-2-6-43(41)50-44(42)26-31/h1-26,28H.
What are the key properties of 4-[4-(7-dibenzofuran-3-ylpyren-2-yl)-N-pyridin-3-ylanilino]benzonitrile?
4-[4-(7-dibenzofuran-3-ylpyren-2-yl)-N-pyridin-3-ylanilino]benzonitrile has a molecular weight of 637.74 g/mol, XLogP of 12.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(7-dibenzofuran-3-ylpyren-2-yl)-N-pyridin-3-ylanilino]benzonitrile is sourced from PubChem (CID 90308117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).