4-[3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-2-phenyl-[1]benzofuro[2,3-d]pyrimidine

C49H31N5O — CID 122628784

IUPAC4-[3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-2-phenyl-[1]benzofuro[2,3-d]pyrimidine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cccc(-c5cccc(-c6nc(-c7ccccc7)nc7oc8ccccc8c67)c5)c4)c3)n2)cc1
InChIInChI=1S/C49H31N5O/c1-4-15-32(16-5-1)45-50-44(43-41-27-10-11-28-42(41)55-49(43)54-45)39-25-13-23-37(30-39)35-21-12-22-36(29-35)38-24-14-26-40(31-38)48-52-46(33-17-6-2-7-18-33)51-47(53-48)34-19-8-3-9-20-34/h1-31H
InChIKeyHPIPWLKOMIGEFB-UHFFFAOYSA-N
MW705.82 g/mol
LogP12.23
Rot. Bonds7

About 4-[3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-2-phenyl-[1]benzofuro[2,3-d]pyrimidine

4-[3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-2-phenyl-[1]benzofuro[2,3-d]pyrimidine (PubChem CID 122628784) has the molecular formula C49H31N5O and a molecular weight of 705.82 g/mol. Its IUPAC name is 4-[3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-2-phenyl-[1]benzofuro[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-2-phenyl-[1]benzofuro[2,3-d]pyrimidine
PubChem CID122628784
Molecular FormulaC49H31N5O
Molecular Weight705.82 g/mol
Exact Mass705.25
IUPAC Name4-[3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-2-phenyl-[1]benzofuro[2,3-d]pyrimidine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cccc(-c5cccc(-c6nc(-c7ccccc7)nc7oc8ccccc8c67)c5)c4)c3)n2)cc1
InChIInChI=1S/C49H31N5O/c1-4-15-32(16-5-1)45-50-44(43-41-27-10-11-28-42(41)55-49(43)54-45)39-25-13-23-37(30-39)35-21-12-22-36(29-35)38-24-14-26-40(31-38)48-52-46(33-17-6-2-7-18-33)51-47(53-48)34-19-8-3-9-20-34/h1-31H
InChIKeyHPIPWLKOMIGEFB-UHFFFAOYSA-N
XLogP12.23
TPSA77.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.82
LogP ≤ 512.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-[3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]phenyl]-2-phenyl-[1]benzofuro[2,3-d]pyrimidine
CID 122628785
2-[3-[3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]phenyl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine
CID 122628772
2-(3-phenylphenyl)-4-[4-[4-[4-(3-phenylphenyl)-[1]benzofuro[2,3-d]pyrimidin-2-yl]phenyl]phenyl]-[1]benzofuro[2,3-d]pyrimidine
CID 122489587
4-(3-phenylphenyl)-2-[4-[4-(3-phenylphenyl)-[1]benzofuro[2,3-d]pyrimidin-2-yl]phenyl]-[1]benzofuro[2,3-d]pyrimidine;2-(4-phenylphenyl)-4-[3-[3-[4-[2-(4-phenylphenyl)-[1]benzofuro[2,3-d]pyrimidin-4-yl]phenyl]phenyl]phenyl]-[1]benzofuro[2,3-d]pyrimidine
CID 161158830
2-(4-phenylphenyl)-4-[3-[3-[3-phenyl-5-[2-(4-phenylphenyl)-[1]benzofuro[2,3-d]pyrimidin-4-yl]phenyl]phenyl]phenyl]-[1]benzofuro[2,3-d]pyrimidine
CID 122489786
4-(4-phenylphenyl)-2-[3-[3-[4-(4-phenylphenyl)-[1]benzofuro[2,3-d]pyrimidin-2-yl]phenyl]phenyl]-[1]benzofuro[2,3-d]pyrimidine
CID 122489754
4-phenyl-2-[3-[3-(4-phenylquinazolin-2-yl)phenyl]phenyl]-[1]benzofuro[2,3-d]pyrimidine
CID 122628828
2-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine
CID 122628767
4-phenyl-2-[3-(3-triphenylen-2-ylphenyl)phenyl]-[1]benzofuro[2,3-d]pyrimidine
CID 118229635
2-phenyl-4-[2-[2-[3-(2-phenyl-[1]benzofuro[2,3-d]pyrimidin-4-yl)phenyl]phenyl]phenyl]-[1]benzofuro[2,3-d]pyrimidine
CID 122489892
2-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine
CID 122628766
2-(3-phenylphenyl)-4-[2-[2-[2-[2-(3-phenylphenyl)-[1]benzofuro[2,3-d]pyrimidin-4-yl]phenyl]phenyl]phenyl]-[1]benzofuro[2,3-d]pyrimidine
CID 122489923

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-2-phenyl-[1]benzofuro[2,3-d]pyrimidine?
The IUPAC name of 4-[3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-2-phenyl-[1]benzofuro[2,3-d]pyrimidine (CID 122628784) is 4-[3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-2-phenyl-[1]benzofuro[2,3-d]pyrimidine.
What is the SMILES notation for 4-[3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-2-phenyl-[1]benzofuro[2,3-d]pyrimidine?
The canonical SMILES for 4-[3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-2-phenyl-[1]benzofuro[2,3-d]pyrimidine is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cccc(-c5cccc(-c6nc(-c7ccccc7)nc7oc8ccccc8c67)c5)c4)c3)n2)cc1.
What is the InChIKey of 4-[3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-2-phenyl-[1]benzofuro[2,3-d]pyrimidine?
The InChIKey is HPIPWLKOMIGEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31N5O/c1-4-15-32(16-5-1)45-50-44(43-41-27-10-11-28-42(41)55-49(43)54-45)39-25-13-23-37(30-39)35-21-12-22-36(29-35)38-24-14-26-40(31-38)48-52-46(33-17-6-2-7-18-33)51-47(53-48)34-19-8-3-9-20-34/h1-31H.
What are the key properties of 4-[3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-2-phenyl-[1]benzofuro[2,3-d]pyrimidine?
4-[3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-2-phenyl-[1]benzofuro[2,3-d]pyrimidine has a molecular weight of 705.82 g/mol, XLogP of 12.23, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-2-phenyl-[1]benzofuro[2,3-d]pyrimidine is sourced from PubChem (CID 122628784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).