4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-2-(4-phenylcyclohexa-2,4-dien-1-yl)-[1]benzofuro[3,2-d]pyrimidine

C49H31N5O2 — CID 155050391

IUPAC4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-2-(4-phenylcyclohexa-2,4-dien-1-yl)-[1]benzofuro[3,2-d]pyrimidine
SMILESC1=CC(c2nc(-c3ccc4c(c3)oc3ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc34)c3oc4ccccc4c3n2)CC=C1c1ccccc1
InChIInChI=1S/C49H31N5O2/c1-4-12-30(13-5-1)31-20-22-34(23-21-31)46-50-43(45-44(51-46)38-18-10-11-19-40(38)56-45)35-24-26-37-39-28-36(25-27-41(39)55-42(37)29-35)49-53-47(32-14-6-2-7-15-32)52-48(54-49)33-16-8-3-9-17-33/h1-22,24-29,34H,23H2
InChIKeyARTARPXROBJNSU-UHFFFAOYSA-N
MW721.82 g/mol
LogP12.26
Rot. Bonds6

About 4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-2-(4-phenylcyclohexa-2,4-dien-1-yl)-[1]benzofuro[3,2-d]pyrimidine

4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-2-(4-phenylcyclohexa-2,4-dien-1-yl)-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 155050391) has the molecular formula C49H31N5O2 and a molecular weight of 721.82 g/mol. Its IUPAC name is 4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-2-(4-phenylcyclohexa-2,4-dien-1-yl)-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-2-(4-phenylcyclohexa-2,4-dien-1-yl)-[1]benzofuro[3,2-d]pyrimidine
PubChem CID155050391
Molecular FormulaC49H31N5O2
Molecular Weight721.82 g/mol
Exact Mass721.25
IUPAC Name4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-2-(4-phenylcyclohexa-2,4-dien-1-yl)-[1]benzofuro[3,2-d]pyrimidine
SMILESC1=CC(c2nc(-c3ccc4c(c3)oc3ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc34)c3oc4ccccc4c3n2)CC=C1c1ccccc1
InChIInChI=1S/C49H31N5O2/c1-4-12-30(13-5-1)31-20-22-34(23-21-31)46-50-43(45-44(51-46)38-18-10-11-19-40(38)56-45)35-24-26-37-39-28-36(25-27-41(39)55-42(37)29-35)49-53-47(32-14-6-2-7-15-32)52-48(54-49)33-16-8-3-9-17-33/h1-22,24-29,34H,23H2
InChIKeyARTARPXROBJNSU-UHFFFAOYSA-N
XLogP12.26
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.82
LogP ≤ 512.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-2-(4-phenylcyclohexa-2,4-dien-1-yl)-[1]benzofuro[3,2-d]pyrimidine with MolForge

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Related Compounds

4-[3-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]phenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 154978435
2-[8-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 154978721
2-phenyl-4-(3-phenylphenyl)-7-(8-triphenylen-2-yldibenzofuran-3-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 170397718
2-naphthalen-2-yl-4-(7-phenyldibenzofuran-1-yl)-6-[4-(4-phenylphenyl)cyclohexa-2,4-dien-1-yl]-1,3,5-triazine
CID 170424272
2-dibenzofuran-1-yl-4-(4-phenylcyclohexa-2,4-dien-1-yl)-6-[4-(4-phenylnaphthalen-1-yl)dibenzofuran-1-yl]-1,3,5-triazine
CID 167007919
2-[8-(2-dibenzofuran-4-ylphenyl)dibenzofuran-3-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 170192137
2-[6-(2-dibenzofuran-2-ylphenyl)dibenzofuran-3-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 170192190
2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 155050360
2-(7-dibenzofuran-3-yldibenzofuran-2-yl)-4,6-diphenyl-1,3,5-triazine
CID 166953288
2-[4-(3-dibenzofuran-2-ylphenyl)phenyl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 146647718
2-[6,8-di(dibenzofuran-2-yl)dibenzofuran-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 137496784
8-[9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidine
CID 170947083

Frequently Asked Questions

What is the IUPAC name of 4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-2-(4-phenylcyclohexa-2,4-dien-1-yl)-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-2-(4-phenylcyclohexa-2,4-dien-1-yl)-[1]benzofuro[3,2-d]pyrimidine (CID 155050391) is 4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-2-(4-phenylcyclohexa-2,4-dien-1-yl)-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-2-(4-phenylcyclohexa-2,4-dien-1-yl)-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-2-(4-phenylcyclohexa-2,4-dien-1-yl)-[1]benzofuro[3,2-d]pyrimidine is C1=CC(c2nc(-c3ccc4c(c3)oc3ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc34)c3oc4ccccc4c3n2)CC=C1c1ccccc1.
What is the InChIKey of 4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-2-(4-phenylcyclohexa-2,4-dien-1-yl)-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is ARTARPXROBJNSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31N5O2/c1-4-12-30(13-5-1)31-20-22-34(23-21-31)46-50-43(45-44(51-46)38-18-10-11-19-40(38)56-45)35-24-26-37-39-28-36(25-27-41(39)55-42(37)29-35)49-53-47(32-14-6-2-7-15-32)52-48(54-49)33-16-8-3-9-17-33/h1-22,24-29,34H,23H2.
What are the key properties of 4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-2-(4-phenylcyclohexa-2,4-dien-1-yl)-[1]benzofuro[3,2-d]pyrimidine?
4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-2-(4-phenylcyclohexa-2,4-dien-1-yl)-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 721.82 g/mol, XLogP of 12.26, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-2-(4-phenylcyclohexa-2,4-dien-1-yl)-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 155050391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).