4-[4-[4,6-bis[4-(1,10-phenanthrolin-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile

C52H30N8 — CID 137489964

IUPAC4-[4-[4,6-bis[4-(1,10-phenanthrolin-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccc6ccc7cccnc7c6n5)cc4)nc(-c4ccc(-c5ccc6ccc7cccnc7c6n5)cc4)n3)cc2)cc1
InChIInChI=1S/C52H30N8/c53-31-32-5-7-33(8-6-32)34-9-19-41(20-10-34)50-58-51(42-21-11-35(12-22-42)44-27-25-39-17-15-37-3-1-29-54-46(37)48(39)56-44)60-52(59-50)43-23-13-36(14-24-43)45-28-26-40-18-16-38-4-2-30-55-47(38)49(40)57-45/h1-30H
InChIKeyNALJCWYYQBMENJ-UHFFFAOYSA-N
MW766.87 g/mol
LogP11.94
Rot. Bonds6

About 4-[4-[4,6-bis[4-(1,10-phenanthrolin-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile

4-[4-[4,6-bis[4-(1,10-phenanthrolin-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile (PubChem CID 137489964) has the molecular formula C52H30N8 and a molecular weight of 766.87 g/mol. Its IUPAC name is 4-[4-[4,6-bis[4-(1,10-phenanthrolin-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[4,6-bis[4-(1,10-phenanthrolin-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
PubChem CID137489964
Molecular FormulaC52H30N8
Molecular Weight766.87 g/mol
Exact Mass766.26
IUPAC Name4-[4-[4,6-bis[4-(1,10-phenanthrolin-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccc6ccc7cccnc7c6n5)cc4)nc(-c4ccc(-c5ccc6ccc7cccnc7c6n5)cc4)n3)cc2)cc1
InChIInChI=1S/C52H30N8/c53-31-32-5-7-33(8-6-32)34-9-19-41(20-10-34)50-58-51(42-21-11-35(12-22-42)44-27-25-39-17-15-37-3-1-29-54-46(37)48(39)56-44)60-52(59-50)43-23-13-36(14-24-43)45-28-26-40-18-16-38-4-2-30-55-47(38)49(40)57-45/h1-30H
InChIKeyNALJCWYYQBMENJ-UHFFFAOYSA-N
XLogP11.94
TPSA114.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.87
LogP ≤ 511.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[3-(1,10-phenanthrolin-2-yl)naphthalen-2-yl]naphthalen-2-yl]benzonitrile
CID 146654295
4-[6-[4-(1,10-phenanthrolin-2-yl)naphthalen-2-yl]naphthalen-2-yl]benzonitrile
CID 146654265
2-[6-(1,10-phenanthrolin-2-yl)-2-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]-1,10-phenanthroline
CID 146474033
4-[4-[4,6-bis[3-(1,10-phenanthrolin-5-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 137484596
2-(4-bromophenyl)-1,10-phenanthroline
CID 160537986
2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-phenylphenyl]-1,10-phenanthroline
CID 142752628
4-[8-(1,10-phenanthrolin-2-yl)dibenzofuran-1-yl]benzonitrile
CID 146990897
4-[3-[1-(1,10-phenanthrolin-2-yl)naphthalen-2-yl]naphthalen-2-yl]benzonitrile
CID 146654272
2-phenyl-9-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-1,10-phenanthroline
CID 134596769
5-[4-[4-(1,10-phenanthrolin-2-yl)phenyl]naphthalen-1-yl]benzo[b][1,10]phenanthroline-10-carbonitrile
CID 137472831
4-[3-(9,9-dimethylxanthen-2-yl)-5-(1,10-phenanthrolin-2-yl)phenyl]benzonitrile
CID 163426407
2-[2,6-bis(4-phenylphenyl)-4-pyridinyl]-1,10-phenanthroline
CID 146474012

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4,6-bis[4-(1,10-phenanthrolin-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile?
The IUPAC name of 4-[4-[4,6-bis[4-(1,10-phenanthrolin-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile (CID 137489964) is 4-[4-[4,6-bis[4-(1,10-phenanthrolin-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[4,6-bis[4-(1,10-phenanthrolin-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[4,6-bis[4-(1,10-phenanthrolin-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile is N#Cc1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccc6ccc7cccnc7c6n5)cc4)nc(-c4ccc(-c5ccc6ccc7cccnc7c6n5)cc4)n3)cc2)cc1.
What is the InChIKey of 4-[4-[4,6-bis[4-(1,10-phenanthrolin-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile?
The InChIKey is NALJCWYYQBMENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H30N8/c53-31-32-5-7-33(8-6-32)34-9-19-41(20-10-34)50-58-51(42-21-11-35(12-22-42)44-27-25-39-17-15-37-3-1-29-54-46(37)48(39)56-44)60-52(59-50)43-23-13-36(14-24-43)45-28-26-40-18-16-38-4-2-30-55-47(38)49(40)57-45/h1-30H.
What are the key properties of 4-[4-[4,6-bis[4-(1,10-phenanthrolin-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile?
4-[4-[4,6-bis[4-(1,10-phenanthrolin-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile has a molecular weight of 766.87 g/mol, XLogP of 11.94, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4,6-bis[4-(1,10-phenanthrolin-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile is sourced from PubChem (CID 137489964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).