2-phenyl-9-[2-[4-(4-phenylphenyl)-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzo[g][1,3]benzoxazole

C56H36N4O — CID 176764427

IUPAC2-phenyl-9-[2-[4-(4-phenylphenyl)-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzo[g][1,3]benzoxazole
SMILESc1ccc(-c2ccc(-c3ccc(-c4nc(-c5ccc(-c6ccccc6)cc5)nc(-c5ccccc5-c5cccc6ccc7nc(-c8ccccc8)oc7c56)n4)cc3)cc2)cc1
InChIInChI=1S/C56H36N4O/c1-4-13-37(14-5-1)39-23-25-41(26-24-39)42-29-33-45(34-30-42)54-58-53(44-31-27-40(28-32-44)38-15-6-2-7-16-38)59-55(60-54)49-21-11-10-20-47(49)48-22-12-19-43-35-36-50-52(51(43)48)61-56(57-50)46-17-8-3-9-18-46/h1-36H
InChIKeyKMYYQTNSFCDWLC-UHFFFAOYSA-N
MW780.93 g/mol
LogP14.50
Rot. Bonds8

About 2-phenyl-9-[2-[4-(4-phenylphenyl)-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzo[g][1,3]benzoxazole

2-phenyl-9-[2-[4-(4-phenylphenyl)-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzo[g][1,3]benzoxazole (PubChem CID 176764427) has the molecular formula C56H36N4O and a molecular weight of 780.93 g/mol. Its IUPAC name is 2-phenyl-9-[2-[4-(4-phenylphenyl)-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzo[g][1,3]benzoxazole.

Molecular Properties

Compound Name2-phenyl-9-[2-[4-(4-phenylphenyl)-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzo[g][1,3]benzoxazole
PubChem CID176764427
Molecular FormulaC56H36N4O
Molecular Weight780.93 g/mol
Exact Mass780.29
IUPAC Name2-phenyl-9-[2-[4-(4-phenylphenyl)-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzo[g][1,3]benzoxazole
SMILESc1ccc(-c2ccc(-c3ccc(-c4nc(-c5ccc(-c6ccccc6)cc5)nc(-c5ccccc5-c5cccc6ccc7nc(-c8ccccc8)oc7c56)n4)cc3)cc2)cc1
InChIInChI=1S/C56H36N4O/c1-4-13-37(14-5-1)39-23-25-41(26-24-39)42-29-33-45(34-30-42)54-58-53(44-31-27-40(28-32-44)38-15-6-2-7-16-38)59-55(60-54)49-21-11-10-20-47(49)48-22-12-19-43-35-36-50-52(51(43)48)61-56(57-50)46-17-8-3-9-18-46/h1-36H
InChIKeyKMYYQTNSFCDWLC-UHFFFAOYSA-N
XLogP14.50
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.93
LogP ≤ 514.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

9-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-phenylbenzo[g][1,3]benzoxazole
CID 176764513
2-phenyl-9-[3-[4-(2-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzo[g][1,3]benzoxazole
CID 176764269
9-[2-(4-naphthalen-1-yl-6-phenanthren-3-yl-1,3,5-triazin-2-yl)phenyl]-2-phenylbenzo[g][1,3]benzoxazole
CID 176764233
2-phenyl-9-[3-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]benzo[g][1,3]benzoxazole
CID 176764392
9-[4-(3,4-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-phenylbenzo[g][1,3]benzoxazole
CID 176764505
9-[2-[4-phenanthren-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-phenylbenzo[g][1,3]benzoxazole
CID 176764347
9-[4-naphthalen-2-yl-6-(3-naphthalen-2-ylphenyl)-1,3,5-triazin-2-yl]-2-phenylbenzo[g][1,3]benzoxazole
CID 176764455
9-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenylbenzo[g][1,3]benzoxazole
CID 176764410
9-[4-[4-(4-dibenzofuran-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-phenylbenzo[g][1,3]benzoxazole
CID 176764267
2-phenyl-9-[4-(4-phenyl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)phenyl]benzo[g][1,3]benzoxazole
CID 176764298
9-[4-[4-naphthalen-2-yl-6-(4-phenylnaphthalen-1-yl)-1,3,5-triazin-2-yl]naphthalen-1-yl]-2-phenylbenzo[g][1,3]benzoxazole
CID 176764425
9-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-2-phenylbenzo[g][1,3]benzoxazole
CID 176764361

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-9-[2-[4-(4-phenylphenyl)-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzo[g][1,3]benzoxazole?
The IUPAC name of 2-phenyl-9-[2-[4-(4-phenylphenyl)-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzo[g][1,3]benzoxazole (CID 176764427) is 2-phenyl-9-[2-[4-(4-phenylphenyl)-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzo[g][1,3]benzoxazole.
What is the SMILES notation for 2-phenyl-9-[2-[4-(4-phenylphenyl)-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzo[g][1,3]benzoxazole?
The canonical SMILES for 2-phenyl-9-[2-[4-(4-phenylphenyl)-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzo[g][1,3]benzoxazole is c1ccc(-c2ccc(-c3ccc(-c4nc(-c5ccc(-c6ccccc6)cc5)nc(-c5ccccc5-c5cccc6ccc7nc(-c8ccccc8)oc7c56)n4)cc3)cc2)cc1.
What is the InChIKey of 2-phenyl-9-[2-[4-(4-phenylphenyl)-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzo[g][1,3]benzoxazole?
The InChIKey is KMYYQTNSFCDWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H36N4O/c1-4-13-37(14-5-1)39-23-25-41(26-24-39)42-29-33-45(34-30-42)54-58-53(44-31-27-40(28-32-44)38-15-6-2-7-16-38)59-55(60-54)49-21-11-10-20-47(49)48-22-12-19-43-35-36-50-52(51(43)48)61-56(57-50)46-17-8-3-9-18-46/h1-36H.
What are the key properties of 2-phenyl-9-[2-[4-(4-phenylphenyl)-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzo[g][1,3]benzoxazole?
2-phenyl-9-[2-[4-(4-phenylphenyl)-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzo[g][1,3]benzoxazole has a molecular weight of 780.93 g/mol, XLogP of 14.50, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-9-[2-[4-(4-phenylphenyl)-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzo[g][1,3]benzoxazole is sourced from PubChem (CID 176764427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).