5-[4-phenanthren-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazole

C48H28N4O2 — CID 167128376

IUPAC5-[4-phenanthren-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazole
SMILESc1ccc(-c2cccc(-c3nc(-c4cc5ccccc5c5ccccc45)nc(-c4cccc5oc6cc7oc(-c8ccccc8)nc7cc6c45)n3)c2)cc1
InChIInChI=1S/C48H28N4O2/c1-3-13-29(14-4-1)31-18-11-19-33(25-31)45-50-46(52-47(51-45)38-26-32-17-7-8-20-34(32)35-21-9-10-22-36(35)38)37-23-12-24-41-44(37)39-27-40-43(28-42(39)53-41)54-48(49-40)30-15-5-2-6-16-30/h1-28H
InChIKeyZYIRHUYDWWSUOJ-UHFFFAOYSA-N
MW692.78 g/mol
LogP12.55
Rot. Bonds5

About 5-[4-phenanthren-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazole

5-[4-phenanthren-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazole (PubChem CID 167128376) has the molecular formula C48H28N4O2 and a molecular weight of 692.78 g/mol. Its IUPAC name is 5-[4-phenanthren-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazole.

Molecular Properties

Compound Name5-[4-phenanthren-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazole
PubChem CID167128376
Molecular FormulaC48H28N4O2
Molecular Weight692.78 g/mol
Exact Mass692.22
IUPAC Name5-[4-phenanthren-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazole
SMILESc1ccc(-c2cccc(-c3nc(-c4cc5ccccc5c5ccccc45)nc(-c4cccc5oc6cc7oc(-c8ccccc8)nc7cc6c45)n3)c2)cc1
InChIInChI=1S/C48H28N4O2/c1-3-13-29(14-4-1)31-18-11-19-33(25-31)45-50-46(52-47(51-45)38-26-32-17-7-8-20-34(32)35-21-9-10-22-36(35)38)37-23-12-24-41-44(37)39-27-40-43(28-42(39)53-41)54-48(49-40)30-15-5-2-6-16-30/h1-28H
InChIKeyZYIRHUYDWWSUOJ-UHFFFAOYSA-N
XLogP12.55
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.78
LogP ≤ 512.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

5-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazole
CID 167129985
5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazole
CID 167128188
2-phenanthren-9-yl-4-(3-phenylphenyl)-6-[9-(3-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazine
CID 164798054
2-[4-[4-[4-dibenzofuran-1-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-1,3-benzoxazole
CID 170681623
5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazole
CID 167129390
9-[2-[4-phenanthren-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-phenylbenzo[g][1,3]benzoxazole
CID 176764347
2-naphthalen-2-yl-4-phenanthren-9-yl-6-(8-phenyldibenzofuran-1-yl)-1,3,5-triazine
CID 166742551
8-[4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazole
CID 167127603
2-dibenzofuran-1-yl-4-[3-(4-naphthalen-2-ylphenyl)phenyl]-6-phenanthren-9-yl-1,3,5-triazine
CID 169053906
17-[4-phenanthren-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaene
CID 176631447
N-phenyl-4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-5-yl)-N-[4-(3-phenylphenyl)phenyl]aniline
CID 167127239
2-phenanthren-9-yl-4-(4-phenylphenyl)-6-[6-[3-(4-phenylphenyl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
CID 164808417

Frequently Asked Questions

What is the IUPAC name of 5-[4-phenanthren-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazole?
The IUPAC name of 5-[4-phenanthren-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazole (CID 167128376) is 5-[4-phenanthren-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazole.
What is the SMILES notation for 5-[4-phenanthren-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazole?
The canonical SMILES for 5-[4-phenanthren-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazole is c1ccc(-c2cccc(-c3nc(-c4cc5ccccc5c5ccccc45)nc(-c4cccc5oc6cc7oc(-c8ccccc8)nc7cc6c45)n3)c2)cc1.
What is the InChIKey of 5-[4-phenanthren-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazole?
The InChIKey is ZYIRHUYDWWSUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28N4O2/c1-3-13-29(14-4-1)31-18-11-19-33(25-31)45-50-46(52-47(51-45)38-26-32-17-7-8-20-34(32)35-21-9-10-22-36(35)38)37-23-12-24-41-44(37)39-27-40-43(28-42(39)53-41)54-48(49-40)30-15-5-2-6-16-30/h1-28H.
What are the key properties of 5-[4-phenanthren-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazole?
5-[4-phenanthren-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazole has a molecular weight of 692.78 g/mol, XLogP of 12.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-phenanthren-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazole is sourced from PubChem (CID 167128376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).