9-(4-dibenzofuran-3-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-2-phenylphenanthro[9,10-d][1,3]oxazole

C46H26N4O2 — CID 163798639

IUPAC9-(4-dibenzofuran-3-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-2-phenylphenanthro[9,10-d][1,3]oxazole
SMILESc1ccc(-c2nc3c4ccccc4c4cc(-c5nc(-c6ccc7ccccc7c6)nc(-c6ccc7c(c6)oc6ccccc67)n5)ccc4c3o2)cc1
InChIInChI=1S/C46H26N4O2/c1-2-11-28(12-3-1)46-47-41-36-16-7-6-14-33(36)38-25-31(21-23-37(38)42(41)52-46)44-48-43(30-19-18-27-10-4-5-13-29(27)24-30)49-45(50-44)32-20-22-35-34-15-8-9-17-39(34)51-40(35)26-32/h1-26H
InChIKeyNDAAORVOUGTZID-UHFFFAOYSA-N
MW666.74 g/mol
LogP12.04
Rot. Bonds4

About 9-(4-dibenzofuran-3-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-2-phenylphenanthro[9,10-d][1,3]oxazole

9-(4-dibenzofuran-3-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-2-phenylphenanthro[9,10-d][1,3]oxazole (PubChem CID 163798639) has the molecular formula C46H26N4O2 and a molecular weight of 666.74 g/mol. Its IUPAC name is 9-(4-dibenzofuran-3-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-2-phenylphenanthro[9,10-d][1,3]oxazole.

Molecular Properties

Compound Name9-(4-dibenzofuran-3-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-2-phenylphenanthro[9,10-d][1,3]oxazole
PubChem CID163798639
Molecular FormulaC46H26N4O2
Molecular Weight666.74 g/mol
Exact Mass666.21
IUPAC Name9-(4-dibenzofuran-3-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-2-phenylphenanthro[9,10-d][1,3]oxazole
SMILESc1ccc(-c2nc3c4ccccc4c4cc(-c5nc(-c6ccc7ccccc7c6)nc(-c6ccc7c(c6)oc6ccccc67)n5)ccc4c3o2)cc1
InChIInChI=1S/C46H26N4O2/c1-2-11-28(12-3-1)46-47-41-36-16-7-6-14-33(36)38-25-31(21-23-37(38)42(41)52-46)44-48-43(30-19-18-27-10-4-5-13-29(27)24-30)49-45(50-44)32-20-22-35-34-15-8-9-17-39(34)51-40(35)26-32/h1-26H
InChIKeyNDAAORVOUGTZID-UHFFFAOYSA-N
XLogP12.04
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.74
LogP ≤ 512.04
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

3-[4-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-8-phenyl-7,18-dioxa-9-azapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),6(10),8,11(16),12,14-octaene
CID 177089796
19-(4-dibenzofuran-3-yl-6-naphthalen-2-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 176631586
2-dibenzofuran-3-yl-4-naphthalen-2-yl-6-(4-phenylphenyl)-1,3,5-triazine
CID 177119872
2-dibenzofuran-3-yl-4-[4-(4-naphthalen-2-ylphenyl)phenyl]-6-phenyl-1,3,5-triazine
CID 139571676
2-dibenzofuran-3-yl-4-(3,5-diphenylphenyl)-6-naphthalen-2-yl-1,3,5-triazine
CID 154934269
2-naphthalen-2-yl-4-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)-6-phenyl-1,3,5-triazine
CID 158202082
2-(10-dibenzofuran-3-yltriphenylen-2-yl)-4,6-diphenyl-1,3,5-triazine
CID 166925810
2-dibenzofuran-3-yl-4-naphthalen-2-yl-6-(5-phenylnaphtho[1,2-b][1]benzofuran-8-yl)-1,3,5-triazine
CID 167402325
2,4-dinaphthalen-2-yl-6-(7-phenyldibenzofuran-2-yl)-1,3,5-triazine
CID 176616855
10-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazole
CID 170776778
2-(7-naphthalen-2-yldibenzofuran-3-yl)-4,6-diphenyl-1,3,5-triazine
CID 142491219
2-(3-dibenzofuran-3-yl-5-phenylphenyl)-4-(4-naphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazine
CID 172545443

Frequently Asked Questions

What is the IUPAC name of 9-(4-dibenzofuran-3-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-2-phenylphenanthro[9,10-d][1,3]oxazole?
The IUPAC name of 9-(4-dibenzofuran-3-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-2-phenylphenanthro[9,10-d][1,3]oxazole (CID 163798639) is 9-(4-dibenzofuran-3-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-2-phenylphenanthro[9,10-d][1,3]oxazole.
What is the SMILES notation for 9-(4-dibenzofuran-3-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-2-phenylphenanthro[9,10-d][1,3]oxazole?
The canonical SMILES for 9-(4-dibenzofuran-3-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-2-phenylphenanthro[9,10-d][1,3]oxazole is c1ccc(-c2nc3c4ccccc4c4cc(-c5nc(-c6ccc7ccccc7c6)nc(-c6ccc7c(c6)oc6ccccc67)n5)ccc4c3o2)cc1.
What is the InChIKey of 9-(4-dibenzofuran-3-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-2-phenylphenanthro[9,10-d][1,3]oxazole?
The InChIKey is NDAAORVOUGTZID-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26N4O2/c1-2-11-28(12-3-1)46-47-41-36-16-7-6-14-33(36)38-25-31(21-23-37(38)42(41)52-46)44-48-43(30-19-18-27-10-4-5-13-29(27)24-30)49-45(50-44)32-20-22-35-34-15-8-9-17-39(34)51-40(35)26-32/h1-26H.
What are the key properties of 9-(4-dibenzofuran-3-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-2-phenylphenanthro[9,10-d][1,3]oxazole?
9-(4-dibenzofuran-3-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-2-phenylphenanthro[9,10-d][1,3]oxazole has a molecular weight of 666.74 g/mol, XLogP of 12.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-dibenzofuran-3-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-2-phenylphenanthro[9,10-d][1,3]oxazole is sourced from PubChem (CID 163798639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).