2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-4-[4-(4-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazine

C49H29N7O — CID 159276431

IUPAC2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-4-[4-(4-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazine
SMILES[C-]#[N+]c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4cccc5c4oc4cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c45)n3)cc2)cc1
InChIInChI=1S/C49H29N7O/c1-50-37-29-27-32(28-30-37)31-23-25-36(26-24-31)47-52-46(35-17-9-4-10-18-35)55-49(56-47)40-21-11-19-38-42-39(20-12-22-41(42)57-43(38)40)48-53-44(33-13-5-2-6-14-33)51-45(54-48)34-15-7-3-8-16-34/h2-30H
InChIKeyGVTDRHHGZKYTBE-UHFFFAOYSA-N
MW731.82 g/mol
LogP12.18
Rot. Bonds7

About 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-4-[4-(4-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazine

2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-4-[4-(4-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazine (PubChem CID 159276431) has the molecular formula C49H29N7O and a molecular weight of 731.82 g/mol. Its IUPAC name is 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-4-[4-(4-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-4-[4-(4-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazine
PubChem CID159276431
Molecular FormulaC49H29N7O
Molecular Weight731.82 g/mol
Exact Mass731.24
IUPAC Name2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-4-[4-(4-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazine
SMILES[C-]#[N+]c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4cccc5c4oc4cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c45)n3)cc2)cc1
InChIInChI=1S/C49H29N7O/c1-50-37-29-27-32(28-30-37)31-23-25-36(26-24-31)47-52-46(35-17-9-4-10-18-35)55-49(56-47)40-21-11-19-38-42-39(20-12-22-41(42)57-43(38)40)48-53-44(33-13-5-2-6-14-33)51-45(54-48)34-15-7-3-8-16-34/h2-30H
InChIKeyGVTDRHHGZKYTBE-UHFFFAOYSA-N
XLogP12.18
TPSA94.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.82
LogP ≤ 512.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(5-phenylnaphthalen-1-yl)-4-(4-phenylphenyl)-6-[6-(4-phenylphenyl)dibenzofuran-1-yl]-1,3,5-triazine
CID 164808319
2-(3,5-diphenylphenyl)-4-(4-isocyanophenyl)-6-(7-phenylnaphtho[1,2-b][1]benzofuran-5-yl)-1,3,5-triazine
CID 176818384
2-(5-phenylnaphthalen-1-yl)-4-(4-phenylphenyl)-6-[6-(2-phenylphenyl)dibenzofuran-1-yl]-1,3,5-triazine
CID 164808494
2-(6-dibenzofuran-4-yldibenzofuran-1-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 166742287
2-[6-(4-naphthalen-1-ylphenyl)dibenzofuran-1-yl]-4-(5-phenylnaphthalen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 164808588
2-(4-phenylphenyl)-4-[6-(3-phenylphenyl)dibenzofuran-1-yl]-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 164808582
2-(4-phenylphenyl)-4-[6-(3-phenylphenyl)dibenzofuran-1-yl]-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 164808572
2-[6-(4-phenylnaphthalen-1-yl)dibenzofuran-1-yl]-4-(4-phenylphenyl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 164808678
2,4-diphenyl-6-[6-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]dibenzofuran-1-yl]-1,3,5-triazine;2,4-diphenyl-6-[6-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]-1,3,5-triazine
CID 159237047
2-[6-(2,4-diphenylphenyl)dibenzofuran-1-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 164808431
2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-[6-(3-phenylphenyl)dibenzofuran-1-yl]-1,3,5-triazine
CID 164808483
2-[6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 153263520

Frequently Asked Questions

What is the IUPAC name of 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-4-[4-(4-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazine?
The IUPAC name of 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-4-[4-(4-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazine (CID 159276431) is 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-4-[4-(4-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-4-[4-(4-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-4-[4-(4-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazine is [C-]#[N+]c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4cccc5c4oc4cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c45)n3)cc2)cc1.
What is the InChIKey of 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-4-[4-(4-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazine?
The InChIKey is GVTDRHHGZKYTBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29N7O/c1-50-37-29-27-32(28-30-37)31-23-25-36(26-24-31)47-52-46(35-17-9-4-10-18-35)55-49(56-47)40-21-11-19-38-42-39(20-12-22-41(42)57-43(38)40)48-53-44(33-13-5-2-6-14-33)51-45(54-48)34-15-7-3-8-16-34/h2-30H.
What are the key properties of 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-4-[4-(4-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazine?
2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-4-[4-(4-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazine has a molecular weight of 731.82 g/mol, XLogP of 12.18, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-4-[4-(4-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 159276431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).