2-[4-(3-isocyanophenyl)-6,8-diphenyldibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine

C46H28N4O — CID 155621889

IUPAC2-[4-(3-isocyanophenyl)-6,8-diphenyldibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine
SMILES[C-]#[N+]c1cccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c3c2oc2c(-c4ccccc4)cc(-c4ccccc4)cc23)c1
InChIInChI=1S/C46H28N4O/c1-47-36-24-14-23-34(27-36)37-25-26-38(46-49-44(32-19-10-4-11-20-32)48-45(50-46)33-21-12-5-13-22-33)41-40-29-35(30-15-6-2-7-16-30)28-39(42(40)51-43(37)41)31-17-8-3-9-18-31/h2-29H
InChIKeyVCOWDMVTEZKAMT-UHFFFAOYSA-N
MW652.76 g/mol
LogP12.32
Rot. Bonds6

About 2-[4-(3-isocyanophenyl)-6,8-diphenyldibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine

2-[4-(3-isocyanophenyl)-6,8-diphenyldibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 155621889) has the molecular formula C46H28N4O and a molecular weight of 652.76 g/mol. Its IUPAC name is 2-[4-(3-isocyanophenyl)-6,8-diphenyldibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[4-(3-isocyanophenyl)-6,8-diphenyldibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine
PubChem CID155621889
Molecular FormulaC46H28N4O
Molecular Weight652.76 g/mol
Exact Mass652.23
IUPAC Name2-[4-(3-isocyanophenyl)-6,8-diphenyldibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine
SMILES[C-]#[N+]c1cccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c3c2oc2c(-c4ccccc4)cc(-c4ccccc4)cc23)c1
InChIInChI=1S/C46H28N4O/c1-47-36-24-14-23-34(27-36)37-25-26-38(46-49-44(32-19-10-4-11-20-32)48-45(50-46)33-21-12-5-13-22-33)41-40-29-35(30-15-6-2-7-16-30)28-39(42(40)51-43(37)41)31-17-8-3-9-18-31/h2-29H
InChIKeyVCOWDMVTEZKAMT-UHFFFAOYSA-N
XLogP12.32
TPSA56.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.76
LogP ≤ 512.32
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

2-[1-[3-(3-isocyanophenyl)phenyl]-6,8-diphenyldibenzofuran-4-yl]-4,6-diphenyl-1,3,5-triazine
CID 156622244
2-[3-[4-(4-isocyanophenyl)-6,8-diphenyldibenzofuran-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-[4-(3-isocyanophenyl)-6,8-diphenyldibenzofuran-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-phenyl-4-(4-phenylphenyl)-6-(4,6,8-triphenyldibenzofuran-1-yl)-1,3,5-triazine
CID 159369335
2-[1-[3-(2-isocyanophenyl)phenyl]-6,8-diphenyldibenzofuran-4-yl]-4,6-diphenyl-1,3,5-triazine;2-[1-[3-(3-isocyanophenyl)phenyl]-6,8-diphenyldibenzofuran-4-yl]-4,6-diphenyl-1,3,5-triazine;2-[1-[3-(4-isocyanophenyl)phenyl]-6,8-diphenyldibenzofuran-4-yl]-4,6-diphenyl-1,3,5-triazine
CID 159952584
2-(6,8-diphenyl-4-pyridin-3-yldibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine
CID 148762875
2-dibenzofuran-3-yl-4-phenyl-6-(4,6,8-triphenyldibenzofuran-1-yl)-1,3,5-triazine
CID 139478984
2-(6,8-diphenyldibenzofuran-1-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 147117573
2-phenanthren-2-yl-4-phenyl-6-(4,6,8-triphenyldibenzofuran-1-yl)-1,3,5-triazine;2-phenanthren-3-yl-4-phenyl-6-(4,6,8-triphenyldibenzofuran-1-yl)-1,3,5-triazine;2-phenanthren-9-yl-4-phenyl-6-(4,6,8-triphenyldibenzofuran-1-yl)-1,3,5-triazine
CID 160632178
2-(6,8-diphenyl-4-triphenylen-2-yldibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine;2-(4-naphthalen-2-yl-6,8-diphenyldibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine;2-(4-phenanthren-3-yl-6,8-diphenyldibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine
CID 162235382
2-[6,8-bis(3-phenylphenyl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 137496708
2,4-diphenyl-6-[4-[8-phenyl-6-(4-phenylphenyl)dibenzofuran-4-yl]phenyl]-1,3,5-triazine
CID 164838394
2-[2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(3-isocyanophenyl)phenyl]-5-phenylphenyl]-4,6-diphenyl-1,3,5-triazine
CID 176848004
2-dibenzofuran-4-yl-4-(4-phenylphenyl)-6-(1,6,8-triphenyldibenzofuran-4-yl)-1,3,5-triazine;2-[1-(3-dibenzothiophen-4-ylphenyl)-6,8-diphenyldibenzofuran-4-yl]-4,6-diphenyl-1,3,5-triazine;2-[1-[3-(4-isocyanophenyl)phenyl]-6,8-diphenyldibenzofuran-4-yl]-4,6-diphenyl-1,3,5-triazine
CID 160711279

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-isocyanophenyl)-6,8-diphenyldibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-[4-(3-isocyanophenyl)-6,8-diphenyldibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine (CID 155621889) is 2-[4-(3-isocyanophenyl)-6,8-diphenyldibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-[4-(3-isocyanophenyl)-6,8-diphenyldibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-[4-(3-isocyanophenyl)-6,8-diphenyldibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine is [C-]#[N+]c1cccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c3c2oc2c(-c4ccccc4)cc(-c4ccccc4)cc23)c1.
What is the InChIKey of 2-[4-(3-isocyanophenyl)-6,8-diphenyldibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is VCOWDMVTEZKAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N4O/c1-47-36-24-14-23-34(27-36)37-25-26-38(46-49-44(32-19-10-4-11-20-32)48-45(50-46)33-21-12-5-13-22-33)41-40-29-35(30-15-6-2-7-16-30)28-39(42(40)51-43(37)41)31-17-8-3-9-18-31/h2-29H.
What are the key properties of 2-[4-(3-isocyanophenyl)-6,8-diphenyldibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine?
2-[4-(3-isocyanophenyl)-6,8-diphenyldibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 652.76 g/mol, XLogP of 12.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-isocyanophenyl)-6,8-diphenyldibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 155621889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).