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

C52H30N8 — CID 137484596

IUPAC4-[4-[4,6-bis[3-(1,10-phenanthrolin-5-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(-c3nc(-c4cccc(-c5cc6cccnc6c6ncccc56)c4)nc(-c4cccc(-c5cc6cccnc6c6ncccc56)c4)n3)cc2)cc1
InChIInChI=1S/C52H30N8/c53-31-32-15-17-33(18-16-32)34-19-21-35(22-20-34)50-58-51(40-9-1-7-36(27-40)44-29-38-11-3-23-54-46(38)48-42(44)13-5-25-56-48)60-52(59-50)41-10-2-8-37(28-41)45-30-39-12-4-24-55-47(39)49-43(45)14-6-26-57-49/h1-30H
InChIKeyKOEVQQBOZNFGRA-UHFFFAOYSA-N
MW766.87 g/mol
LogP11.94
Rot. Bonds6

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

4-[4-[4,6-bis[3-(1,10-phenanthrolin-5-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile (PubChem CID 137484596) has the molecular formula C52H30N8 and a molecular weight of 766.87 g/mol. Its IUPAC name is 4-[4-[4,6-bis[3-(1,10-phenanthrolin-5-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[4,6-bis[3-(1,10-phenanthrolin-5-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
PubChem CID137484596
Molecular FormulaC52H30N8
Molecular Weight766.87 g/mol
Exact Mass766.26
IUPAC Name4-[4-[4,6-bis[3-(1,10-phenanthrolin-5-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(-c3nc(-c4cccc(-c5cc6cccnc6c6ncccc56)c4)nc(-c4cccc(-c5cc6cccnc6c6ncccc56)c4)n3)cc2)cc1
InChIInChI=1S/C52H30N8/c53-31-32-15-17-33(18-16-32)34-19-21-35(22-20-34)50-58-51(40-9-1-7-36(27-40)44-29-38-11-3-23-54-46(38)48-42(44)13-5-25-56-48)60-52(59-50)41-10-2-8-37(28-41)45-30-39-12-4-24-55-47(39)49-43(45)14-6-26-57-49/h1-30H
InChIKeyKOEVQQBOZNFGRA-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

6-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzo[h]quinoline
CID 152931593
5-[3-[4,6-bis[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3,5-triazin-2-yl]-5-(1,10-phenanthrolin-5-yl)phenyl]-1,10-phenanthroline
CID 153466323
4-[12-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]chrysen-6-yl]benzonitrile
CID 167057072
5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-isocyanobenzo[b][1,10]phenanthroline;5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-isocyanobenzo[b][1,10]phenanthroline;5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]-10-isocyanobenzo[b][1,10]phenanthroline;4-[4-(10-isocyanobenzo[b][1,10]phenanthrolin-5-yl)phenyl]benzonitrile;4-[4-[4-(10-isocyanobenzo[b][1,10]phenanthrolin-5-yl)phenyl]naphthalen-1-yl]benzonitrile;4-[4-[4-[4-(10-isocyanobenzo[b][1,10]phenanthrolin-5-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile
CID 158794007
4-[12-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]chrysen-6-yl]benzonitrile
CID 167057075
4-[4-[6-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]naphtho[2,1-f]quinolin-12-yl]phenyl]benzonitrile
CID 167057213
5-[3-[4,6-bis(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]-5-(1,10-phenanthrolin-5-yl)phenyl]-1,10-phenanthroline
CID 153466098
10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,5-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene
CID 137472837
5-[4-[3,5-bis[4-(1,10-phenanthrolin-5-yl)phenyl]phenyl]phenyl]-1,10-phenanthroline
CID 121460993
4-[12-[3-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]naphtho[2,1-f]quinolin-6-yl]benzonitrile
CID 167057177
4-[6-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]quinolino[6,5-f]quinolin-12-yl]benzonitrile
CID 167057041
4-[6-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphtho[2,1-f]quinolin-12-yl]naphthalene-1-carbonitrile
CID 167057181

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4,6-bis[3-(1,10-phenanthrolin-5-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile?
The IUPAC name of 4-[4-[4,6-bis[3-(1,10-phenanthrolin-5-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile (CID 137484596) is 4-[4-[4,6-bis[3-(1,10-phenanthrolin-5-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[4,6-bis[3-(1,10-phenanthrolin-5-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[4,6-bis[3-(1,10-phenanthrolin-5-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile is N#Cc1ccc(-c2ccc(-c3nc(-c4cccc(-c5cc6cccnc6c6ncccc56)c4)nc(-c4cccc(-c5cc6cccnc6c6ncccc56)c4)n3)cc2)cc1.
What is the InChIKey of 4-[4-[4,6-bis[3-(1,10-phenanthrolin-5-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile?
The InChIKey is KOEVQQBOZNFGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H30N8/c53-31-32-15-17-33(18-16-32)34-19-21-35(22-20-34)50-58-51(40-9-1-7-36(27-40)44-29-38-11-3-23-54-46(38)48-42(44)13-5-25-56-48)60-52(59-50)41-10-2-8-37(28-41)45-30-39-12-4-24-55-47(39)49-43(45)14-6-26-57-49/h1-30H.
What are the key properties of 4-[4-[4,6-bis[3-(1,10-phenanthrolin-5-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile?
4-[4-[4,6-bis[3-(1,10-phenanthrolin-5-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[3-(1,10-phenanthrolin-5-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile is sourced from PubChem (CID 137484596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).