2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(2-isocyanophenyl)dibenzofuran-2-yl]benzonitrile

C41H23N5O — CID 140963201

IUPAC2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(2-isocyanophenyl)dibenzofuran-2-yl]benzonitrile
SMILES[C-]#[N+]c1ccccc1-c1cc(-c2ccccc2C#N)cc2c1oc1cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc12
InChIInChI=1S/C41H23N5O/c1-43-36-19-11-10-18-32(36)34-22-30(31-17-9-8-16-29(31)25-42)23-35-33-21-20-28(24-37(33)47-38(34)35)41-45-39(26-12-4-2-5-13-26)44-40(46-41)27-14-6-3-7-15-27/h2-24H
InChIKeyPCWJPQBNDDSYFU-UHFFFAOYSA-N
MW601.67 g/mol
LogP10.53
Rot. Bonds5

About 2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(2-isocyanophenyl)dibenzofuran-2-yl]benzonitrile

2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(2-isocyanophenyl)dibenzofuran-2-yl]benzonitrile (PubChem CID 140963201) has the molecular formula C41H23N5O and a molecular weight of 601.67 g/mol. Its IUPAC name is 2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(2-isocyanophenyl)dibenzofuran-2-yl]benzonitrile.

Molecular Properties

Compound Name2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(2-isocyanophenyl)dibenzofuran-2-yl]benzonitrile
PubChem CID140963201
Molecular FormulaC41H23N5O
Molecular Weight601.67 g/mol
Exact Mass601.19
IUPAC Name2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(2-isocyanophenyl)dibenzofuran-2-yl]benzonitrile
SMILES[C-]#[N+]c1ccccc1-c1cc(-c2ccccc2C#N)cc2c1oc1cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc12
InChIInChI=1S/C41H23N5O/c1-43-36-19-11-10-18-32(36)34-22-30(31-17-9-8-16-29(31)25-42)23-35-33-21-20-28(24-37(33)47-38(34)35)41-45-39(26-12-4-2-5-13-26)44-40(46-41)27-14-6-3-7-15-27/h2-24H
InChIKeyPCWJPQBNDDSYFU-UHFFFAOYSA-N
XLogP10.53
TPSA79.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.67
LogP ≤ 510.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(2-isocyanophenyl)dibenzofuran-2-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(2-isocyanophenyl)dibenzofuran-2-yl]benzonitrile
CID 140963207
2-[6-[6-[4-(2-isocyanophenyl)phenyl]-2-phenylpyrimidin-4-yl]dibenzofuran-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 157223333
2-[9-[4-dibenzofuran-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7-(2-isocyanophenyl)carbazol-2-yl]benzonitrile
CID 155628224
2-[4-(2-isocyanophenyl)phenyl]-4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine
CID 168774617
2-[4-[4-[9-(3,5-diphenylphenyl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 168774553
2-[3-(2-isocyanophenyl)phenyl]-4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine
CID 168774576
2-[6,8-bis(4-pyridin-2-ylphenyl)dibenzofuran-4-yl]-4,6-diphenyl-1,3,5-triazine;2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(2-isocyanophenyl)dibenzofuran-2-yl]benzonitrile;3-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(3-isocyanophenyl)dibenzofuran-2-yl]benzonitrile;2-(6,8-dipyridin-2-yldibenzofuran-4-yl)-4,6-diphenyl-1,3,5-triazine
CID 160659653
2-[3-(2-isocyanophenyl)-5-phenylphenyl]-4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine
CID 168774741
2-[4-[4-[9-(4-phenylphenyl)dibenzofuran-3-yl]-6-triphenylen-2-yl-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 168774689
4-isocyano-3-[3-[4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 168774792
2-[3-[4-(2-isocyanophenyl)phenyl]dibenzofuran-4-yl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine;5-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]benzene-1,3-dicarbonitrile;5-[4-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]phenyl]benzene-1,3-dicarbonitrile;3-[4-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]phenyl]benzonitrile
CID 158961174
2-[4-[4-(3,5-diphenylphenyl)-6-[9-(4-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 168774616

Frequently Asked Questions

What is the IUPAC name of 2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(2-isocyanophenyl)dibenzofuran-2-yl]benzonitrile?
The IUPAC name of 2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(2-isocyanophenyl)dibenzofuran-2-yl]benzonitrile (CID 140963201) is 2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(2-isocyanophenyl)dibenzofuran-2-yl]benzonitrile.
What is the SMILES notation for 2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(2-isocyanophenyl)dibenzofuran-2-yl]benzonitrile?
The canonical SMILES for 2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(2-isocyanophenyl)dibenzofuran-2-yl]benzonitrile is [C-]#[N+]c1ccccc1-c1cc(-c2ccccc2C#N)cc2c1oc1cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc12.
What is the InChIKey of 2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(2-isocyanophenyl)dibenzofuran-2-yl]benzonitrile?
The InChIKey is PCWJPQBNDDSYFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H23N5O/c1-43-36-19-11-10-18-32(36)34-22-30(31-17-9-8-16-29(31)25-42)23-35-33-21-20-28(24-37(33)47-38(34)35)41-45-39(26-12-4-2-5-13-26)44-40(46-41)27-14-6-3-7-15-27/h2-24H.
What are the key properties of 2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(2-isocyanophenyl)dibenzofuran-2-yl]benzonitrile?
2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(2-isocyanophenyl)dibenzofuran-2-yl]benzonitrile has a molecular weight of 601.67 g/mol, XLogP of 10.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(2-isocyanophenyl)dibenzofuran-2-yl]benzonitrile is sourced from PubChem (CID 140963201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).