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

C50H32N4O — CID 176764513

IUPAC9-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-phenylbenzo[g][1,3]benzoxazole
SMILESc1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccc(-c5cccc6ccc7nc(-c8ccccc8)oc7c56)cc4)n3)cc2)cc1
InChIInChI=1S/C50H32N4O/c1-4-11-33(12-5-1)35-19-25-39(26-20-35)47-52-48(40-27-21-36(22-28-40)34-13-6-2-7-14-34)54-49(53-47)41-29-23-37(24-30-41)43-18-10-17-38-31-32-44-46(45(38)43)55-50(51-44)42-15-8-3-9-16-42/h1-32H
InChIKeyKXQVCXFWYNDPES-UHFFFAOYSA-N
MW704.83 g/mol
LogP12.84
Rot. Bonds7

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

9-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-phenylbenzo[g][1,3]benzoxazole (PubChem CID 176764513) has the molecular formula C50H32N4O and a molecular weight of 704.83 g/mol. Its IUPAC name is 9-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-phenylbenzo[g][1,3]benzoxazole.

Molecular Properties

Compound Name9-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-phenylbenzo[g][1,3]benzoxazole
PubChem CID176764513
Molecular FormulaC50H32N4O
Molecular Weight704.83 g/mol
Exact Mass704.26
IUPAC Name9-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-phenylbenzo[g][1,3]benzoxazole
SMILESc1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccc(-c5cccc6ccc7nc(-c8ccccc8)oc7c56)cc4)n3)cc2)cc1
InChIInChI=1S/C50H32N4O/c1-4-11-33(12-5-1)35-19-25-39(26-20-35)47-52-48(40-27-21-36(22-28-40)34-13-6-2-7-14-34)54-49(53-47)41-29-23-37(24-30-41)43-18-10-17-38-31-32-44-46(45(38)43)55-50(51-44)42-15-8-3-9-16-42/h1-32H
InChIKeyKXQVCXFWYNDPES-UHFFFAOYSA-N
XLogP12.84
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.83
LogP ≤ 512.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
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
2-phenyl-9-[3-[4-(2-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzo[g][1,3]benzoxazole
CID 176764269
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-(4-dibenzofuran-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-phenylbenzo[g][1,3]benzoxazole
CID 176764267
9-[4-[4-(4-naphthalen-1-ylphenyl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-phenylbenzo[g][1,3]benzoxazole
CID 176764262
9-[4-(3,4-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-phenylbenzo[g][1,3]benzoxazole
CID 176764505
N,4-diphenyl-N-[4-(2-phenylbenzo[g][1,3]benzoxazol-9-yl)phenyl]aniline
CID 155474138
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-[8-[4-naphthalen-2-yl-6-(4-naphthalen-2-ylphenyl)-1,3,5-triazin-2-yl]naphthalen-2-yl]-2-phenylbenzo[g][1,3]benzoxazole
CID 176764556
9-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenylbenzo[g][1,3]benzoxazole
CID 176764410
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

Frequently Asked Questions

What is the IUPAC name of 9-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-phenylbenzo[g][1,3]benzoxazole?
The IUPAC name of 9-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-phenylbenzo[g][1,3]benzoxazole (CID 176764513) is 9-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-phenylbenzo[g][1,3]benzoxazole.
What is the SMILES notation for 9-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-phenylbenzo[g][1,3]benzoxazole?
The canonical SMILES for 9-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-phenylbenzo[g][1,3]benzoxazole is c1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccc(-c5cccc6ccc7nc(-c8ccccc8)oc7c56)cc4)n3)cc2)cc1.
What is the InChIKey of 9-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-phenylbenzo[g][1,3]benzoxazole?
The InChIKey is KXQVCXFWYNDPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32N4O/c1-4-11-33(12-5-1)35-19-25-39(26-20-35)47-52-48(40-27-21-36(22-28-40)34-13-6-2-7-14-34)54-49(53-47)41-29-23-37(24-30-41)43-18-10-17-38-31-32-44-46(45(38)43)55-50(51-44)42-15-8-3-9-16-42/h1-32H.
What are the key properties of 9-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-phenylbenzo[g][1,3]benzoxazole?
9-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-phenylbenzo[g][1,3]benzoxazole has a molecular weight of 704.83 g/mol, XLogP of 12.84, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-phenylbenzo[g][1,3]benzoxazole is sourced from PubChem (CID 176764513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).