4-[4-(4-isocyanophenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile

C29H17N5 — CID 140889097

IUPAC4-[4-(4-isocyanophenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile
SMILES[C-]#[N+]c1ccc(-c2nc(-c3ccc(C#N)cc3)nc(-c3ccc(-c4ccccc4)cc3)n2)cc1
InChIInChI=1S/C29H17N5/c1-31-26-17-15-25(16-18-26)29-33-27(23-9-7-20(19-30)8-10-23)32-28(34-29)24-13-11-22(12-14-24)21-5-3-2-4-6-21/h2-18H
InChIKeyGTLCPFMRTHNVNB-UHFFFAOYSA-N
MW435.49 g/mol
LogP6.96
Rot. Bonds4

About 4-[4-(4-isocyanophenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile

4-[4-(4-isocyanophenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 140889097) has the molecular formula C29H17N5 and a molecular weight of 435.49 g/mol. Its IUPAC name is 4-[4-(4-isocyanophenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-(4-isocyanophenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile
PubChem CID140889097
Molecular FormulaC29H17N5
Molecular Weight435.49 g/mol
Exact Mass435.15
IUPAC Name4-[4-(4-isocyanophenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile
SMILES[C-]#[N+]c1ccc(-c2nc(-c3ccc(C#N)cc3)nc(-c3ccc(-c4ccccc4)cc3)n2)cc1
InChIInChI=1S/C29H17N5/c1-31-26-17-15-25(16-18-26)29-33-27(23-9-7-20(19-30)8-10-23)32-28(34-29)24-13-11-22(12-14-24)21-5-3-2-4-6-21/h2-18H
InChIKeyGTLCPFMRTHNVNB-UHFFFAOYSA-N
XLogP6.96
TPSA66.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.49
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[4-[4-[4-[4-[4-[4-[4-[4-(4-cyanophenyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzonitrile
CID 155476468
4-[3-[4-[3-[11-[3-[4-[3-(4-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 165150656
4-(4-isocyanophenyl)benzonitrile
CID 22899905
4-[4-[6-[11-[6-[4-(4-isocyanophenyl)phenyl]-2-phenylpyrimidin-4-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-2-phenylpyrimidin-4-yl]phenyl]benzonitrile
CID 165151285
4-[4-[4-[2-[11-[2-[4-[4-(4-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 165151219
4-[2-[4-[2-[11-[2-[4-[2-(4-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 165151646
4-[4-[6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]benzonitrile
CID 134317916
4-[4-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;9-[4-[4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-6-phenylpyrimidin-2-yl]phenyl]carbazole;2-[4-[3-[6-(4-isocyanophenyl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 163515421
4-[9-[2-[2-[3,6-bis(4-isocyanophenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-isocyanophenyl]-6-(4-cyanophenyl)carbazol-3-yl]benzonitrile
CID 154603020
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-(3-cyanophenyl)-6-(3-isocyanophenyl)-1,3,5-triazin-2-yl]benzonitrile;4-[4-(4-cyanophenyl)-6-(4-isocyanophenyl)-1,3,5-triazin-2-yl]benzonitrile;3-[4-(3-isocyanophenyl)-6-(4-propan-2-ylphenyl)-1,3,5-triazin-2-yl]benzonitrile;4-[4-(4-isocyanophenyl)-6-(4-propan-2-ylphenyl)-1,3,5-triazin-2-yl]benzonitrile
CID 159052021
4-[9-[2-[2-[3,6-bis(4-isocyanophenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-methylphenyl]-6-(4-cyanophenyl)carbazol-3-yl]benzonitrile
CID 157481674

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-isocyanophenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile?
The IUPAC name of 4-[4-(4-isocyanophenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile (CID 140889097) is 4-[4-(4-isocyanophenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile.
What is the SMILES notation for 4-[4-(4-isocyanophenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile?
The canonical SMILES for 4-[4-(4-isocyanophenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile is [C-]#[N+]c1ccc(-c2nc(-c3ccc(C#N)cc3)nc(-c3ccc(-c4ccccc4)cc3)n2)cc1.
What is the InChIKey of 4-[4-(4-isocyanophenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile?
The InChIKey is GTLCPFMRTHNVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17N5/c1-31-26-17-15-25(16-18-26)29-33-27(23-9-7-20(19-30)8-10-23)32-28(34-29)24-13-11-22(12-14-24)21-5-3-2-4-6-21/h2-18H.
What are the key properties of 4-[4-(4-isocyanophenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile?
4-[4-(4-isocyanophenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 435.49 g/mol, XLogP of 6.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-isocyanophenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 140889097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).