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

C50H30N4O — CID 176764233

IUPAC9-[2-(4-naphthalen-1-yl-6-phenanthren-3-yl-1,3,5-triazin-2-yl)phenyl]-2-phenylbenzo[g][1,3]benzoxazole
SMILESc1ccc(-c2nc3ccc4cccc(-c5ccccc5-c5nc(-c6ccc7ccc8ccccc8c7c6)nc(-c6cccc7ccccc67)n5)c4c3o2)cc1
InChIInChI=1S/C50H30N4O/c1-2-14-35(15-3-1)50-51-44-29-28-34-17-11-22-40(45(34)46(44)55-50)39-20-8-9-21-42(39)49-53-47(52-48(54-49)41-23-10-16-31-12-4-6-18-37(31)41)36-27-26-33-25-24-32-13-5-7-19-38(32)43(33)30-36/h1-30H
InChIKeyBBZKZFJPVUPGJG-UHFFFAOYSA-N
MW702.82 g/mol
LogP12.96
Rot. Bonds5

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

9-[2-(4-naphthalen-1-yl-6-phenanthren-3-yl-1,3,5-triazin-2-yl)phenyl]-2-phenylbenzo[g][1,3]benzoxazole (PubChem CID 176764233) has the molecular formula C50H30N4O and a molecular weight of 702.82 g/mol. Its IUPAC name is 9-[2-(4-naphthalen-1-yl-6-phenanthren-3-yl-1,3,5-triazin-2-yl)phenyl]-2-phenylbenzo[g][1,3]benzoxazole.

Molecular Properties

Compound Name9-[2-(4-naphthalen-1-yl-6-phenanthren-3-yl-1,3,5-triazin-2-yl)phenyl]-2-phenylbenzo[g][1,3]benzoxazole
PubChem CID176764233
Molecular FormulaC50H30N4O
Molecular Weight702.82 g/mol
Exact Mass702.24
IUPAC Name9-[2-(4-naphthalen-1-yl-6-phenanthren-3-yl-1,3,5-triazin-2-yl)phenyl]-2-phenylbenzo[g][1,3]benzoxazole
SMILESc1ccc(-c2nc3ccc4cccc(-c5ccccc5-c5nc(-c6ccc7ccc8ccccc8c7c6)nc(-c6cccc7ccccc67)n5)c4c3o2)cc1
InChIInChI=1S/C50H30N4O/c1-2-14-35(15-3-1)50-51-44-29-28-34-17-11-22-40(45(34)46(44)55-50)39-20-8-9-21-42(39)49-53-47(52-48(54-49)41-23-10-16-31-12-4-6-18-37(31)41)36-27-26-33-25-24-32-13-5-7-19-38(32)43(33)30-36/h1-30H
InChIKeyBBZKZFJPVUPGJG-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

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
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-dibenzothiophen-2-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)-2-phenylbenzo[g][1,3]benzoxazole
CID 176764314
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-[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-(4-naphthalen-1-ylphenyl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-phenylbenzo[g][1,3]benzoxazole
CID 176764262
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-[4-(4-phenyl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)phenyl]benzo[g][1,3]benzoxazole
CID 176764298
2-phenyl-9-[3-[4-(2-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzo[g][1,3]benzoxazole
CID 176764269
18-[4-naphthalen-1-yl-6-(4-phenylnaphthalen-1-yl)-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 176631539
9-[4-naphthalen-1-yl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]-2-phenylbenzo[g][1,3]benzoxazole
CID 176764453
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 9-[2-(4-naphthalen-1-yl-6-phenanthren-3-yl-1,3,5-triazin-2-yl)phenyl]-2-phenylbenzo[g][1,3]benzoxazole?
The IUPAC name of 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) is 9-[2-(4-naphthalen-1-yl-6-phenanthren-3-yl-1,3,5-triazin-2-yl)phenyl]-2-phenylbenzo[g][1,3]benzoxazole.
What is the SMILES notation for 9-[2-(4-naphthalen-1-yl-6-phenanthren-3-yl-1,3,5-triazin-2-yl)phenyl]-2-phenylbenzo[g][1,3]benzoxazole?
The canonical SMILES for 9-[2-(4-naphthalen-1-yl-6-phenanthren-3-yl-1,3,5-triazin-2-yl)phenyl]-2-phenylbenzo[g][1,3]benzoxazole is c1ccc(-c2nc3ccc4cccc(-c5ccccc5-c5nc(-c6ccc7ccc8ccccc8c7c6)nc(-c6cccc7ccccc67)n5)c4c3o2)cc1.
What is the InChIKey of 9-[2-(4-naphthalen-1-yl-6-phenanthren-3-yl-1,3,5-triazin-2-yl)phenyl]-2-phenylbenzo[g][1,3]benzoxazole?
The InChIKey is BBZKZFJPVUPGJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30N4O/c1-2-14-35(15-3-1)50-51-44-29-28-34-17-11-22-40(45(34)46(44)55-50)39-20-8-9-21-42(39)49-53-47(52-48(54-49)41-23-10-16-31-12-4-6-18-37(31)41)36-27-26-33-25-24-32-13-5-7-19-38(32)43(33)30-36/h1-30H.
What are the key properties of 9-[2-(4-naphthalen-1-yl-6-phenanthren-3-yl-1,3,5-triazin-2-yl)phenyl]-2-phenylbenzo[g][1,3]benzoxazole?
9-[2-(4-naphthalen-1-yl-6-phenanthren-3-yl-1,3,5-triazin-2-yl)phenyl]-2-phenylbenzo[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 9-[2-(4-naphthalen-1-yl-6-phenanthren-3-yl-1,3,5-triazin-2-yl)phenyl]-2-phenylbenzo[g][1,3]benzoxazole is sourced from PubChem (CID 176764233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).