4-[7-(4-cyanophenyl)-2,9-bis(4-phenylphenyl)-1,10-phenanthrolin-4-yl]benzonitrile

C50H30N4 — CID 70909439

IUPAC4-[7-(4-cyanophenyl)-2,9-bis(4-phenylphenyl)-1,10-phenanthrolin-4-yl]benzonitrile
SMILESN#Cc1ccc(-c2cc(-c3ccc(-c4ccccc4)cc3)nc3c2ccc2c(-c4ccc(C#N)cc4)cc(-c4ccc(-c5ccccc5)cc4)nc23)cc1
InChIInChI=1S/C50H30N4/c51-31-33-11-15-39(16-12-33)45-29-47(41-23-19-37(20-24-41)35-7-3-1-4-8-35)53-49-43(45)27-28-44-46(40-17-13-34(32-52)14-18-40)30-48(54-50(44)49)42-25-21-38(22-26-42)36-9-5-2-6-10-36/h1-30H
InChIKeyASZCVOATKKVRDH-UHFFFAOYSA-N
MW686.82 g/mol
LogP12.53
Rot. Bonds6

About 4-[7-(4-cyanophenyl)-2,9-bis(4-phenylphenyl)-1,10-phenanthrolin-4-yl]benzonitrile

4-[7-(4-cyanophenyl)-2,9-bis(4-phenylphenyl)-1,10-phenanthrolin-4-yl]benzonitrile (PubChem CID 70909439) has the molecular formula C50H30N4 and a molecular weight of 686.82 g/mol. Its IUPAC name is 4-[7-(4-cyanophenyl)-2,9-bis(4-phenylphenyl)-1,10-phenanthrolin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[7-(4-cyanophenyl)-2,9-bis(4-phenylphenyl)-1,10-phenanthrolin-4-yl]benzonitrile
PubChem CID70909439
Molecular FormulaC50H30N4
Molecular Weight686.82 g/mol
Exact Mass686.25
IUPAC Name4-[7-(4-cyanophenyl)-2,9-bis(4-phenylphenyl)-1,10-phenanthrolin-4-yl]benzonitrile
SMILESN#Cc1ccc(-c2cc(-c3ccc(-c4ccccc4)cc3)nc3c2ccc2c(-c4ccc(C#N)cc4)cc(-c4ccc(-c5ccccc5)cc4)nc23)cc1
InChIInChI=1S/C50H30N4/c51-31-33-11-15-39(16-12-33)45-29-47(41-23-19-37(20-24-41)35-7-3-1-4-8-35)53-49-43(45)27-28-44-46(40-17-13-34(32-52)14-18-40)30-48(54-50(44)49)42-25-21-38(22-26-42)36-9-5-2-6-10-36/h1-30H
InChIKeyASZCVOATKKVRDH-UHFFFAOYSA-N
XLogP12.53
TPSA73.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.82
LogP ≤ 512.53
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

2,4,7,9-tetraphenyl-1,10-phenanthroline
CID 15567799
4-(4-phenylquinolin-2-yl)benzonitrile;hydrochloride
CID 45354718
4-(4-acridin-9-ylphenyl)-2,6-bis(4-phenylphenyl)benzo[h]quinoline;4-[2,6-bis(4-phenylphenyl)benzo[h]quinolin-4-yl]benzonitrile
CID 161103794
2-[2,6-bis(4-phenylphenyl)benzo[h]quinolin-4-yl]benzonitrile;4-[2,6-bis(4-phenylphenyl)benzo[h]quinolin-4-yl]benzonitrile
CID 161310486
4-[4-[5-[4-(2,6-diphenyl-4-pyridinyl)phenyl]naphthalen-1-yl]naphthalen-1-yl]benzonitrile
CID 146653688
4-[2-[5-[4-(4-cyanophenyl)-6-phenylpyrimidin-2-yl]naphthalen-1-yl]-6-phenylpyrimidin-4-yl]benzonitrile
CID 122448003
4-[3-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]naphthalen-1-yl]benzonitrile
CID 142488020
4-[2-(4-cyanophenyl)-4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]benzonitrile
CID 170032601
9-[4-(7,9-diphenyl-1,10-phenanthrolin-2-yl)phenyl]-2,4-diphenyl-1,10-phenanthroline
CID 59736484
4-[3-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]naphthalen-1-yl]benzonitrile
CID 146653715
4-(8-phenoselenazin-10-yl-4-phenylquinolin-2-yl)benzonitrile
CID 176669075
4,7-bis(4-tert-butylphenyl)-2,9-bis(4-phenylphenyl)-1,10-phenanthroline
CID 70909450

Frequently Asked Questions

What is the IUPAC name of 4-[7-(4-cyanophenyl)-2,9-bis(4-phenylphenyl)-1,10-phenanthrolin-4-yl]benzonitrile?
The IUPAC name of 4-[7-(4-cyanophenyl)-2,9-bis(4-phenylphenyl)-1,10-phenanthrolin-4-yl]benzonitrile (CID 70909439) is 4-[7-(4-cyanophenyl)-2,9-bis(4-phenylphenyl)-1,10-phenanthrolin-4-yl]benzonitrile.
What is the SMILES notation for 4-[7-(4-cyanophenyl)-2,9-bis(4-phenylphenyl)-1,10-phenanthrolin-4-yl]benzonitrile?
The canonical SMILES for 4-[7-(4-cyanophenyl)-2,9-bis(4-phenylphenyl)-1,10-phenanthrolin-4-yl]benzonitrile is N#Cc1ccc(-c2cc(-c3ccc(-c4ccccc4)cc3)nc3c2ccc2c(-c4ccc(C#N)cc4)cc(-c4ccc(-c5ccccc5)cc4)nc23)cc1.
What is the InChIKey of 4-[7-(4-cyanophenyl)-2,9-bis(4-phenylphenyl)-1,10-phenanthrolin-4-yl]benzonitrile?
The InChIKey is ASZCVOATKKVRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30N4/c51-31-33-11-15-39(16-12-33)45-29-47(41-23-19-37(20-24-41)35-7-3-1-4-8-35)53-49-43(45)27-28-44-46(40-17-13-34(32-52)14-18-40)30-48(54-50(44)49)42-25-21-38(22-26-42)36-9-5-2-6-10-36/h1-30H.
What are the key properties of 4-[7-(4-cyanophenyl)-2,9-bis(4-phenylphenyl)-1,10-phenanthrolin-4-yl]benzonitrile?
4-[7-(4-cyanophenyl)-2,9-bis(4-phenylphenyl)-1,10-phenanthrolin-4-yl]benzonitrile has a molecular weight of 686.82 g/mol, XLogP of 12.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(4-cyanophenyl)-2,9-bis(4-phenylphenyl)-1,10-phenanthrolin-4-yl]benzonitrile is sourced from PubChem (CID 70909439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).