4-[4-[4-(3-diphenylphosphorylphenyl)naphthalen-1-yl]-6-(4-fluorophenyl)-1,3,5-triazin-2-yl]benzonitrile

C44H28FN4OP — CID 138605069

IUPAC4-[4-[4-(3-diphenylphosphorylphenyl)naphthalen-1-yl]-6-(4-fluorophenyl)-1,3,5-triazin-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2nc(-c3ccc(F)cc3)nc(-c3ccc(-c4cccc(P(=O)(c5ccccc5)c5ccccc5)c4)c4ccccc34)n2)cc1
InChIInChI=1S/C44H28FN4OP/c45-34-24-22-32(23-25-34)43-47-42(31-20-18-30(29-46)19-21-31)48-44(49-43)41-27-26-38(39-16-7-8-17-40(39)41)33-10-9-15-37(28-33)51(50,35-11-3-1-4-12-35)36-13-5-2-6-14-36/h1-28H
InChIKeyCVJXVUQCXPLYTF-UHFFFAOYSA-N
MW678.71 g/mol
LogP9.34
Rot. Bonds7

About 4-[4-[4-(3-diphenylphosphorylphenyl)naphthalen-1-yl]-6-(4-fluorophenyl)-1,3,5-triazin-2-yl]benzonitrile

4-[4-[4-(3-diphenylphosphorylphenyl)naphthalen-1-yl]-6-(4-fluorophenyl)-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 138605069) has the molecular formula C44H28FN4OP and a molecular weight of 678.71 g/mol. Its IUPAC name is 4-[4-[4-(3-diphenylphosphorylphenyl)naphthalen-1-yl]-6-(4-fluorophenyl)-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[4-(3-diphenylphosphorylphenyl)naphthalen-1-yl]-6-(4-fluorophenyl)-1,3,5-triazin-2-yl]benzonitrile
PubChem CID138605069
Molecular FormulaC44H28FN4OP
Molecular Weight678.71 g/mol
Exact Mass678.20
IUPAC Name4-[4-[4-(3-diphenylphosphorylphenyl)naphthalen-1-yl]-6-(4-fluorophenyl)-1,3,5-triazin-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2nc(-c3ccc(F)cc3)nc(-c3ccc(-c4cccc(P(=O)(c5ccccc5)c5ccccc5)c4)c4ccccc34)n2)cc1
InChIInChI=1S/C44H28FN4OP/c45-34-24-22-32(23-25-34)43-47-42(31-20-18-30(29-46)19-21-31)48-44(49-43)41-27-26-38(39-16-7-8-17-40(39)41)33-10-9-15-37(28-33)51(50,35-11-3-1-4-12-35)36-13-5-2-6-14-36/h1-28H
InChIKeyCVJXVUQCXPLYTF-UHFFFAOYSA-N
XLogP9.34
TPSA79.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.71
LogP ≤ 59.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]phenyl]benzonitrile
CID 146326937
3-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphthalen-1-yl]benzonitrile
CID 134317943
3-[4-[4-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphthalen-1-yl]phenyl]benzonitrile;4-[4-[4-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphthalen-1-yl]phenyl]benzonitrile
CID 165013050
2-[4-[4-(4-diphenylphosphorylphenyl)naphthalen-1-yl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 140901945
4-[7-(4-cyanophenyl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-fluorophenyl)phenyl]carbazol-2-yl]benzonitrile
CID 142555961
4-[3-[4-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]fluoranthen-3-yl]phenyl]benzonitrile
CID 165376050
2-(4-diphenylphosphorylphenyl)-4-(3-fluorophenyl)-6-(4-fluorophenyl)-1,3,5-triazine
CID 138605176
2-[10-(4-diphenylphosphorylphenyl)anthracen-9-yl]-4,6-bis(4-fluorophenyl)-1,3,5-triazine
CID 138605139
4-[4-[4-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)naphthalen-1-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 167410861
4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]phenyl]benzonitrile
CID 138750094
3-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile
CID 134317879
4-[12-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]chrysen-6-yl]benzonitrile
CID 167057072

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(3-diphenylphosphorylphenyl)naphthalen-1-yl]-6-(4-fluorophenyl)-1,3,5-triazin-2-yl]benzonitrile?
The IUPAC name of 4-[4-[4-(3-diphenylphosphorylphenyl)naphthalen-1-yl]-6-(4-fluorophenyl)-1,3,5-triazin-2-yl]benzonitrile (CID 138605069) is 4-[4-[4-(3-diphenylphosphorylphenyl)naphthalen-1-yl]-6-(4-fluorophenyl)-1,3,5-triazin-2-yl]benzonitrile.
What is the SMILES notation for 4-[4-[4-(3-diphenylphosphorylphenyl)naphthalen-1-yl]-6-(4-fluorophenyl)-1,3,5-triazin-2-yl]benzonitrile?
The canonical SMILES for 4-[4-[4-(3-diphenylphosphorylphenyl)naphthalen-1-yl]-6-(4-fluorophenyl)-1,3,5-triazin-2-yl]benzonitrile is N#Cc1ccc(-c2nc(-c3ccc(F)cc3)nc(-c3ccc(-c4cccc(P(=O)(c5ccccc5)c5ccccc5)c4)c4ccccc34)n2)cc1.
What is the InChIKey of 4-[4-[4-(3-diphenylphosphorylphenyl)naphthalen-1-yl]-6-(4-fluorophenyl)-1,3,5-triazin-2-yl]benzonitrile?
The InChIKey is CVJXVUQCXPLYTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28FN4OP/c45-34-24-22-32(23-25-34)43-47-42(31-20-18-30(29-46)19-21-31)48-44(49-43)41-27-26-38(39-16-7-8-17-40(39)41)33-10-9-15-37(28-33)51(50,35-11-3-1-4-12-35)36-13-5-2-6-14-36/h1-28H.
What are the key properties of 4-[4-[4-(3-diphenylphosphorylphenyl)naphthalen-1-yl]-6-(4-fluorophenyl)-1,3,5-triazin-2-yl]benzonitrile?
4-[4-[4-(3-diphenylphosphorylphenyl)naphthalen-1-yl]-6-(4-fluorophenyl)-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 678.71 g/mol, XLogP of 9.34, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(3-diphenylphosphorylphenyl)naphthalen-1-yl]-6-(4-fluorophenyl)-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 138605069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).