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

C50H30N4O — CID 176764298

IUPAC2-phenyl-9-[4-(4-phenyl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)phenyl]benzo[g][1,3]benzoxazole
SMILESc1ccc(-c2nc(-c3ccc(-c4cccc5ccc6nc(-c7ccccc7)oc6c45)cc3)nc(-c3ccc4c5ccccc5c5ccccc5c4c3)n2)cc1
InChIInChI=1S/C50H30N4O/c1-3-12-33(13-4-1)47-52-48(54-49(53-47)36-26-28-42-40-19-8-7-17-38(40)39-18-9-10-20-41(39)43(42)30-36)34-24-22-31(23-25-34)37-21-11-16-32-27-29-44-46(45(32)37)55-50(51-44)35-14-5-2-6-15-35/h1-30H
InChIKeyLDCDMUVFHMPVDK-UHFFFAOYSA-N
MW702.82 g/mol
LogP12.96
Rot. Bonds5

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

2-phenyl-9-[4-(4-phenyl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)phenyl]benzo[g][1,3]benzoxazole (PubChem CID 176764298) has the molecular formula C50H30N4O and a molecular weight of 702.82 g/mol. Its IUPAC name is 2-phenyl-9-[4-(4-phenyl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)phenyl]benzo[g][1,3]benzoxazole.

Molecular Properties

Compound Name2-phenyl-9-[4-(4-phenyl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)phenyl]benzo[g][1,3]benzoxazole
PubChem CID176764298
Molecular FormulaC50H30N4O
Molecular Weight702.82 g/mol
Exact Mass702.24
IUPAC Name2-phenyl-9-[4-(4-phenyl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)phenyl]benzo[g][1,3]benzoxazole
SMILESc1ccc(-c2nc(-c3ccc(-c4cccc5ccc6nc(-c7ccccc7)oc6c45)cc3)nc(-c3ccc4c5ccccc5c5ccccc5c4c3)n2)cc1
InChIInChI=1S/C50H30N4O/c1-3-12-33(13-4-1)47-52-48(54-49(53-47)36-26-28-42-40-19-8-7-17-38(40)39-18-9-10-20-41(39)43(42)30-36)34-24-22-31(23-25-34)37-21-11-16-32-27-29-44-46(45(32)37)55-50(51-44)35-14-5-2-6-15-35/h1-30H
InChIKeyLDCDMUVFHMPVDK-UHFFFAOYSA-N
XLogP12.96
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.82
LogP ≤ 512.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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
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
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-[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-[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-[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
10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenylnaphtho[2,1-g][1,3]benzoxazole
CID 134365347
2-phenyl-9-[4-phenyl-6-(8-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]benzo[g][1,3]benzoxazole
CID 176764438
18-[4-naphthalen-1-yl-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-4,11-dioxa-6-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),5,8,13,15(20),16,18-nonaene
CID 177085851
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
17-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-5-(4-phenylphenyl)-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 176631320

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-9-[4-(4-phenyl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)phenyl]benzo[g][1,3]benzoxazole?
The IUPAC name of 2-phenyl-9-[4-(4-phenyl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)phenyl]benzo[g][1,3]benzoxazole (CID 176764298) is 2-phenyl-9-[4-(4-phenyl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)phenyl]benzo[g][1,3]benzoxazole.
What is the SMILES notation for 2-phenyl-9-[4-(4-phenyl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)phenyl]benzo[g][1,3]benzoxazole?
The canonical SMILES for 2-phenyl-9-[4-(4-phenyl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)phenyl]benzo[g][1,3]benzoxazole is c1ccc(-c2nc(-c3ccc(-c4cccc5ccc6nc(-c7ccccc7)oc6c45)cc3)nc(-c3ccc4c5ccccc5c5ccccc5c4c3)n2)cc1.
What is the InChIKey of 2-phenyl-9-[4-(4-phenyl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)phenyl]benzo[g][1,3]benzoxazole?
The InChIKey is LDCDMUVFHMPVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30N4O/c1-3-12-33(13-4-1)47-52-48(54-49(53-47)36-26-28-42-40-19-8-7-17-38(40)39-18-9-10-20-41(39)43(42)30-36)34-24-22-31(23-25-34)37-21-11-16-32-27-29-44-46(45(32)37)55-50(51-44)35-14-5-2-6-15-35/h1-30H.
What are the key properties of 2-phenyl-9-[4-(4-phenyl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)phenyl]benzo[g][1,3]benzoxazole?
2-phenyl-9-[4-(4-phenyl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)phenyl]benzo[g][1,3]benzoxazole has a molecular weight of 702.82 g/mol, XLogP of 12.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-9-[4-(4-phenyl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)phenyl]benzo[g][1,3]benzoxazole is sourced from PubChem (CID 176764298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).