3-[10-(3-cyanophenyl)-3-(N-[4-(N-phenylanilino)phenyl]anilino)anthracen-9-yl]benzonitrile

C52H34N4 — CID 88569831

IUPAC3-[10-(3-cyanophenyl)-3-(N-[4-(N-phenylanilino)phenyl]anilino)anthracen-9-yl]benzonitrile
SMILESN#Cc1cccc(-c2c3ccccc3c(-c3cccc(C#N)c3)c3cc(N(c4ccccc4)c4ccc(N(c5ccccc5)c5ccccc5)cc4)ccc23)c1
InChIInChI=1S/C52H34N4/c53-35-37-14-12-16-39(32-37)51-47-24-10-11-25-48(47)52(40-17-13-15-38(33-40)36-54)50-34-46(30-31-49(50)51)56(43-22-8-3-9-23-43)45-28-26-44(27-29-45)55(41-18-4-1-5-19-41)42-20-6-2-7-21-42/h1-34H
InChIKeyLYOBYFVQIIJOHI-UHFFFAOYSA-N
MW714.87 g/mol
LogP14.01
Rot. Bonds8

About 3-[10-(3-cyanophenyl)-3-(N-[4-(N-phenylanilino)phenyl]anilino)anthracen-9-yl]benzonitrile

3-[10-(3-cyanophenyl)-3-(N-[4-(N-phenylanilino)phenyl]anilino)anthracen-9-yl]benzonitrile (PubChem CID 88569831) has the molecular formula C52H34N4 and a molecular weight of 714.87 g/mol. Its IUPAC name is 3-[10-(3-cyanophenyl)-3-(N-[4-(N-phenylanilino)phenyl]anilino)anthracen-9-yl]benzonitrile.

Molecular Properties

Compound Name3-[10-(3-cyanophenyl)-3-(N-[4-(N-phenylanilino)phenyl]anilino)anthracen-9-yl]benzonitrile
PubChem CID88569831
Molecular FormulaC52H34N4
Molecular Weight714.87 g/mol
Exact Mass714.28
IUPAC Name3-[10-(3-cyanophenyl)-3-(N-[4-(N-phenylanilino)phenyl]anilino)anthracen-9-yl]benzonitrile
SMILESN#Cc1cccc(-c2c3ccccc3c(-c3cccc(C#N)c3)c3cc(N(c4ccccc4)c4ccc(N(c5ccccc5)c5ccccc5)cc4)ccc23)c1
InChIInChI=1S/C52H34N4/c53-35-37-14-12-16-39(32-37)51-47-24-10-11-25-48(47)52(40-17-13-15-38(33-40)36-54)50-34-46(30-31-49(50)51)56(43-22-8-3-9-23-43)45-28-26-44(27-29-45)55(41-18-4-1-5-19-41)42-20-6-2-7-21-42/h1-34H
InChIKeyLYOBYFVQIIJOHI-UHFFFAOYSA-N
XLogP14.01
TPSA54.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.87
LogP ≤ 514.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

4-[6-(N-naphthalen-2-ylanilino)-10-phenyl-2-(N-phenylanilino)anthracen-9-yl]benzonitrile
CID 89061094
4-(N-[4-[2,6-bis(4-cyano-N-(4-cyanophenyl)anilino)-10-[4-(4-cyano-N-(4-cyanophenyl)anilino)phenyl]anthracen-9-yl]phenyl]-4-cyanoanilino)benzonitrile
CID 89132808
6-N,6-N,16-N,16-N,3,10,13,20-octakis-phenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2,4(9),5,7,10,12,14(19),15,17-decaene-6,16-diamine
CID 166033321
2-N,2-N,6-N,6-N,9,10-hexakis(4-phenylphenyl)anthracene-2,6-diamine
CID 90194161
3-(N-[23-(N-(3-cyanophenyl)anilino)-3,18-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaen-8-yl]anilino)benzonitrile
CID 138745891
9,10-dinaphthalen-2-ylanthracene;2-N,2-N,6-N,6-N,9,10-hexakis-phenylanthracene-2,6-diamine
CID 161402178
2-N,6-N-dinaphthalen-1-yl-2-N,6-N,9,10-tetraphenylanthracene-2,6-diamine;2-N,2-N,6-N,6-N,9,10-hexakis-phenylanthracene-2,6-diamine
CID 159869915
N,3-diphenyl-N-[3-[10-[3-[10-[3-(N-(3-phenylphenyl)anilino)phenyl]anthracen-9-yl]phenyl]anthracen-9-yl]phenyl]aniline
CID 59194316
4-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)-N-naphthalen-2-ylanilino]benzonitrile
CID 90336290
N,N-diphenyl-3-[10-[4-[10-[3-(N-phenylanilino)phenyl]anthracen-9-yl]naphthalen-1-yl]anthracen-9-yl]aniline
CID 59194325
1-N-phenyl-1-N-[4-(10-phenylanthracen-9-yl)phenyl]-4-N,4-N-bis(3-phenylphenyl)benzene-1,4-diamine
CID 59221815
4-(4-cyano-N-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]anilino)benzonitrile
CID 90336292

Frequently Asked Questions

What is the IUPAC name of 3-[10-(3-cyanophenyl)-3-(N-[4-(N-phenylanilino)phenyl]anilino)anthracen-9-yl]benzonitrile?
The IUPAC name of 3-[10-(3-cyanophenyl)-3-(N-[4-(N-phenylanilino)phenyl]anilino)anthracen-9-yl]benzonitrile (CID 88569831) is 3-[10-(3-cyanophenyl)-3-(N-[4-(N-phenylanilino)phenyl]anilino)anthracen-9-yl]benzonitrile.
What is the SMILES notation for 3-[10-(3-cyanophenyl)-3-(N-[4-(N-phenylanilino)phenyl]anilino)anthracen-9-yl]benzonitrile?
The canonical SMILES for 3-[10-(3-cyanophenyl)-3-(N-[4-(N-phenylanilino)phenyl]anilino)anthracen-9-yl]benzonitrile is N#Cc1cccc(-c2c3ccccc3c(-c3cccc(C#N)c3)c3cc(N(c4ccccc4)c4ccc(N(c5ccccc5)c5ccccc5)cc4)ccc23)c1.
What is the InChIKey of 3-[10-(3-cyanophenyl)-3-(N-[4-(N-phenylanilino)phenyl]anilino)anthracen-9-yl]benzonitrile?
The InChIKey is LYOBYFVQIIJOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H34N4/c53-35-37-14-12-16-39(32-37)51-47-24-10-11-25-48(47)52(40-17-13-15-38(33-40)36-54)50-34-46(30-31-49(50)51)56(43-22-8-3-9-23-43)45-28-26-44(27-29-45)55(41-18-4-1-5-19-41)42-20-6-2-7-21-42/h1-34H.
What are the key properties of 3-[10-(3-cyanophenyl)-3-(N-[4-(N-phenylanilino)phenyl]anilino)anthracen-9-yl]benzonitrile?
3-[10-(3-cyanophenyl)-3-(N-[4-(N-phenylanilino)phenyl]anilino)anthracen-9-yl]benzonitrile has a molecular weight of 714.87 g/mol, XLogP of 14.01, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[10-(3-cyanophenyl)-3-(N-[4-(N-phenylanilino)phenyl]anilino)anthracen-9-yl]benzonitrile is sourced from PubChem (CID 88569831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).