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

C100H62N22 — CID 159052021

IUPAC3-[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
SMILES[C-]#[N+]c1ccc(-c2nc(-c3ccc(C#N)cc3)nc(-c3ccc(C#N)cc3)n2)cc1.[C-]#[N+]c1ccc(-c2nc(-c3ccc(C#N)cc3)nc(-c3ccc(C(C)C)cc3)n2)cc1.[C-]#[N+]c1cccc(-c2nc(-c3ccc(C(C)C)cc3)nc(-c3cccc(C#N)c3)n2)c1.[C-]#[N+]c1cccc(-c2nc(-c3cccc(C#N)c3)nc(-c3cccc(C#N)c3)n2)c1
InChIInChI=1S/2C26H19N5.2C24H12N6/c1-17(2)19-8-10-21(11-9-19)25-29-24(20-6-4-18(16-27)5-7-20)30-26(31-25)22-12-14-23(28-3)15-13-22;1-17(2)19-10-12-20(13-11-19)24-29-25(21-7-4-6-18(14-21)16-27)31-26(30-24)22-8-5-9-23(15-22)28-3;1-27-21-12-10-20(11-13-21)24-29-22(18-6-2-16(14-25)3-7-18)28-23(30-24)19-8-4-17(15-26)5-9-19;1-27-21-10-4-9-20(13-21)24-29-22(18-7-2-5-16(11-18)14-25)28-23(30-24)19-8-3-6-17(12-19)15-26/h2*4-15,17H,1-2H3;2*2-13H
InChIKeyJXJOZJHNRWKKPU-UHFFFAOYSA-N
MW1571.75 g/mol
LogP23.17
Rot. Bonds14

About 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

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 (PubChem CID 159052021) has the molecular formula C100H62N22 and a molecular weight of 1571.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID159052021
Molecular FormulaC100H62N22
Molecular Weight1571.75 g/mol
Exact Mass1570.55
IUPAC Name3-[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
SMILES[C-]#[N+]c1ccc(-c2nc(-c3ccc(C#N)cc3)nc(-c3ccc(C#N)cc3)n2)cc1.[C-]#[N+]c1ccc(-c2nc(-c3ccc(C#N)cc3)nc(-c3ccc(C(C)C)cc3)n2)cc1.[C-]#[N+]c1cccc(-c2nc(-c3ccc(C(C)C)cc3)nc(-c3cccc(C#N)c3)n2)c1.[C-]#[N+]c1cccc(-c2nc(-c3cccc(C#N)c3)nc(-c3cccc(C#N)c3)n2)c1
InChIInChI=1S/2C26H19N5.2C24H12N6/c1-17(2)19-8-10-21(11-9-19)25-29-24(20-6-4-18(16-27)5-7-20)30-26(31-25)22-12-14-23(28-3)15-13-22;1-17(2)19-10-12-20(13-11-19)24-29-25(21-7-4-6-18(14-21)16-27)31-26(30-24)22-8-5-9-23(15-22)28-3;1-27-21-12-10-20(11-13-21)24-29-22(18-6-2-16(14-25)3-7-18)28-23(30-24)19-8-4-17(15-26)5-9-19;1-27-21-10-4-9-20(13-21)24-29-22(18-7-2-5-16(11-18)14-25)28-23(30-24)19-8-3-6-17(12-19)15-26/h2*4-15,17H,1-2H3;2*2-13H
InChIKeyJXJOZJHNRWKKPU-UHFFFAOYSA-N
XLogP23.17
TPSA314.86 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001571.75
LogP ≤ 523.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

4-[4-(4-isocyanophenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile
CID 140889097
4-[3-(3-cyanophenyl)carbazol-9-yl]-3-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(3-isocyanophenyl)carbazol-9-yl]phenyl]benzonitrile
CID 154603260
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
3-[9-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(3-isocyanophenyl)carbazol-9-yl]phenyl]-4-isocyanophenyl]carbazol-3-yl]benzonitrile
CID 154603006
3-[2-(3,6-diphenylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile
CID 155656523
3-[9-[4-[3-[4-[3,6-bis(3-isocyanophenyl)carbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(3-cyanophenyl)carbazol-3-yl]benzonitrile
CID 162500584
3-[9-[3-[9-(3-isocyanophenyl)-1,10-phenanthrolin-2-yl]phenyl]-1,10-phenanthrolin-2-yl]benzonitrile
CID 140808030
3-[2-[4-[3-(3-cyanophenyl)-4-(3,6-diphenylcarbazol-9-yl)phenyl]-6-[4-(3,6-diphenylcarbazol-9-yl)-3-(3-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 169035565
4-[4-[4-[4-(3-isocyanophenyl)phenyl]-6-[4-(4-isocyanophenyl)-2-(3-phenylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]-3-(3-phenylcarbazol-9-yl)phenyl]benzonitrile
CID 169035845
4-(3,6-diphenylcarbazol-9-yl)-3-[4-[2-(3,6-diphenylcarbazol-9-yl)-5-isocyanophenyl]-6-[4-(3-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]benzonitrile
CID 169287415
3-[3-[4-[5-(3-cyanophenyl)-2-(3,6-diphenylcarbazol-9-yl)phenyl]-6-[2-(3,6-diphenylcarbazol-9-yl)-5-(3-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 169035969
3-[4-carbazol-9-yl-3-[4-[4-carbazol-9-yl-3-(3-isocyanophenyl)phenyl]-6-[3-(4-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 169035863

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [C-]#[N+]c1ccc(-c2nc(-c3ccc(C#N)cc3)nc(-c3ccc(C#N)cc3)n2)cc1.[C-]#[N+]c1ccc(-c2nc(-c3ccc(C#N)cc3)nc(-c3ccc(C(C)C)cc3)n2)cc1.[C-]#[N+]c1cccc(-c2nc(-c3ccc(C(C)C)cc3)nc(-c3cccc(C#N)c3)n2)c1.[C-]#[N+]c1cccc(-c2nc(-c3cccc(C#N)c3)nc(-c3cccc(C#N)c3)n2)c1.
What is the InChIKey of 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?
The InChIKey is JXJOZJHNRWKKPU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H19N5.2C24H12N6/c1-17(2)19-8-10-21(11-9-19)25-29-24(20-6-4-18(16-27)5-7-20)30-26(31-25)22-12-14-23(28-3)15-13-22;1-17(2)19-10-12-20(13-11-19)24-29-25(21-7-4-6-18(14-21)16-27)31-26(30-24)22-8-5-9-23(15-22)28-3;1-27-21-12-10-20(11-13-21)24-29-22(18-6-2-16(14-25)3-7-18)28-23(30-24)19-8-4-17(15-26)5-9-19;1-27-21-10-4-9-20(13-21)24-29-22(18-7-2-5-16(11-18)14-25)28-23(30-24)19-8-3-6-17(12-19)15-26/h2*4-15,17H,1-2H3;2*2-13H.
What are the key properties of 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?
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 has a molecular weight of 1571.75 g/mol, XLogP of 23.17, 14 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159052021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).