4-phenanthren-9-yl-2-(3-phenylphenyl)-6-[1-(8-tetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2,4,6,11,13,15,17-octaenyl)dibenzofuran-3-yl]-1,4-dihydro-1,3,5-triazine

C60H41N3O — CID 166699175

IUPAC4-phenanthren-9-yl-2-(3-phenylphenyl)-6-[1-(8-tetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2,4,6,11,13,15,17-octaenyl)dibenzofuran-3-yl]-1,4-dihydro-1,3,5-triazine
SMILESc1ccc(-c2cccc(C3=NC(c4cc5ccccc5c5ccccc45)N=C(c4cc(C5CCc6cc7ccccc7cc6-c6ccccc65)c5c(c4)oc4ccccc45)N3)c2)cc1
InChIInChI=1S/C60H41N3O/c1-2-15-37(16-3-1)38-20-14-21-43(32-38)58-61-59(63-60(62-58)54-34-41-19-6-7-22-45(41)46-23-8-11-26-49(46)54)44-35-53(57-51-27-12-13-28-55(51)64-56(57)36-44)50-30-29-42-31-39-17-4-5-18-40(39)33-52(42)48-25-10-9-24-47(48)50/h1-28,31-36,50,60H,29-30H2,(H,61,62,63)
InChIKeyKMMOSJFHCOOCCJ-UHFFFAOYSA-N
MW820.01 g/mol
LogP14.95
Rot. Bonds5

About 4-phenanthren-9-yl-2-(3-phenylphenyl)-6-[1-(8-tetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2,4,6,11,13,15,17-octaenyl)dibenzofuran-3-yl]-1,4-dihydro-1,3,5-triazine

4-phenanthren-9-yl-2-(3-phenylphenyl)-6-[1-(8-tetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2,4,6,11,13,15,17-octaenyl)dibenzofuran-3-yl]-1,4-dihydro-1,3,5-triazine (PubChem CID 166699175) has the molecular formula C60H41N3O and a molecular weight of 820.01 g/mol. Its IUPAC name is 4-phenanthren-9-yl-2-(3-phenylphenyl)-6-[1-(8-tetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2,4,6,11,13,15,17-octaenyl)dibenzofuran-3-yl]-1,4-dihydro-1,3,5-triazine.

Molecular Properties

Compound Name4-phenanthren-9-yl-2-(3-phenylphenyl)-6-[1-(8-tetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2,4,6,11,13,15,17-octaenyl)dibenzofuran-3-yl]-1,4-dihydro-1,3,5-triazine
PubChem CID166699175
Molecular FormulaC60H41N3O
Molecular Weight820.01 g/mol
Exact Mass819.32
IUPAC Name4-phenanthren-9-yl-2-(3-phenylphenyl)-6-[1-(8-tetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2,4,6,11,13,15,17-octaenyl)dibenzofuran-3-yl]-1,4-dihydro-1,3,5-triazine
SMILESc1ccc(-c2cccc(C3=NC(c4cc5ccccc5c5ccccc45)N=C(c4cc(C5CCc6cc7ccccc7cc6-c6ccccc65)c5c(c4)oc4ccccc45)N3)c2)cc1
InChIInChI=1S/C60H41N3O/c1-2-15-37(16-3-1)38-20-14-21-43(32-38)58-61-59(63-60(62-58)54-34-41-19-6-7-22-45(41)46-23-8-11-26-49(46)54)44-35-53(57-51-27-12-13-28-55(51)64-56(57)36-44)50-30-29-42-31-39-17-4-5-18-40(39)33-52(42)48-25-10-9-24-47(48)50/h1-28,31-36,50,60H,29-30H2,(H,61,62,63)
InChIKeyKMMOSJFHCOOCCJ-UHFFFAOYSA-N
XLogP14.95
TPSA49.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.01
LogP ≤ 514.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-phenanthren-9-yl-2-(3-phenylphenyl)-6-[1-(8-tetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2,4,6,11,13,15,17-octaenyl)dibenzofuran-3-yl]-1,4-dihydro-1,3,5-triazine with MolForge

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Related Compounds

2-phenyl-4-(3-phenylphenyl)-6-[2-(8-tetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2,4,6,11,13,15,17-octaenyl)dibenzofuran-1-yl]-1,3,5-triazine
CID 167043649
4-(7-naphthalen-2-yldibenzofuran-1-yl)-2-phenanthren-9-yl-6-phenyl-1,4-dihydro-1,3,5-triazine
CID 167029303
2-dibenzofuran-2-yl-4-(7-phenyldibenzofuran-1-yl)-6-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazine
CID 167029928
4-(7-naphthalen-2-yldibenzofuran-1-yl)-2-phenanthren-2-yl-6-phenyl-1,4-dihydro-1,3,5-triazine
CID 167029289
2-naphthalen-1-yl-6-phenyl-4-[7-(4-phenylphenyl)dibenzofuran-1-yl]-1,4-dihydro-1,3,5-triazine
CID 167030014
2,4-di(phenanthren-9-yl)-6-[2-(8-tetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2,4,6,11,13,15,17-octaenyl)dibenzofuran-3-yl]-1,3,5-triazine
CID 166699645
4-(3-phenanthren-2-yldibenzofuran-1-yl)-2,6-diphenyl-1,4-dihydro-1,3,5-triazine
CID 167029899
2-naphthalen-2-yl-6-phenanthren-3-yl-4-[9-(3-phenylphenyl)dibenzofuran-1-yl]-1,4-dihydro-1,3,5-triazine
CID 167030224
4-(8-naphthalen-2-yldibenzofuran-1-yl)-2-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,4-dihydro-1,3,5-triazine
CID 167029970
2-dibenzofuran-4-yl-6-phenyl-4-[7-(4-phenylphenyl)dibenzofuran-1-yl]-1,4-dihydro-1,3,5-triazine
CID 167030484
4-naphthalen-1-yl-2-(7-naphthalen-2-yldibenzofuran-1-yl)-6-phenyl-1,4-dihydro-1,3,5-triazine
CID 170290246
2-dibenzofuran-4-yl-4-(4-phenylphenyl)-6-[2-(8-tetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2,4,6,11,13,15,17-octaenyl)dibenzofuran-3-yl]-1,3,5-triazine
CID 167042969

Frequently Asked Questions

What is the IUPAC name of 4-phenanthren-9-yl-2-(3-phenylphenyl)-6-[1-(8-tetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2,4,6,11,13,15,17-octaenyl)dibenzofuran-3-yl]-1,4-dihydro-1,3,5-triazine?
The IUPAC name of 4-phenanthren-9-yl-2-(3-phenylphenyl)-6-[1-(8-tetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2,4,6,11,13,15,17-octaenyl)dibenzofuran-3-yl]-1,4-dihydro-1,3,5-triazine (CID 166699175) is 4-phenanthren-9-yl-2-(3-phenylphenyl)-6-[1-(8-tetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2,4,6,11,13,15,17-octaenyl)dibenzofuran-3-yl]-1,4-dihydro-1,3,5-triazine.
What is the SMILES notation for 4-phenanthren-9-yl-2-(3-phenylphenyl)-6-[1-(8-tetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2,4,6,11,13,15,17-octaenyl)dibenzofuran-3-yl]-1,4-dihydro-1,3,5-triazine?
The canonical SMILES for 4-phenanthren-9-yl-2-(3-phenylphenyl)-6-[1-(8-tetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2,4,6,11,13,15,17-octaenyl)dibenzofuran-3-yl]-1,4-dihydro-1,3,5-triazine is c1ccc(-c2cccc(C3=NC(c4cc5ccccc5c5ccccc45)N=C(c4cc(C5CCc6cc7ccccc7cc6-c6ccccc65)c5c(c4)oc4ccccc45)N3)c2)cc1.
What is the InChIKey of 4-phenanthren-9-yl-2-(3-phenylphenyl)-6-[1-(8-tetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2,4,6,11,13,15,17-octaenyl)dibenzofuran-3-yl]-1,4-dihydro-1,3,5-triazine?
The InChIKey is KMMOSJFHCOOCCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H41N3O/c1-2-15-37(16-3-1)38-20-14-21-43(32-38)58-61-59(63-60(62-58)54-34-41-19-6-7-22-45(41)46-23-8-11-26-49(46)54)44-35-53(57-51-27-12-13-28-55(51)64-56(57)36-44)50-30-29-42-31-39-17-4-5-18-40(39)33-52(42)48-25-10-9-24-47(48)50/h1-28,31-36,50,60H,29-30H2,(H,61,62,63).
What are the key properties of 4-phenanthren-9-yl-2-(3-phenylphenyl)-6-[1-(8-tetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2,4,6,11,13,15,17-octaenyl)dibenzofuran-3-yl]-1,4-dihydro-1,3,5-triazine?
4-phenanthren-9-yl-2-(3-phenylphenyl)-6-[1-(8-tetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2,4,6,11,13,15,17-octaenyl)dibenzofuran-3-yl]-1,4-dihydro-1,3,5-triazine has a molecular weight of 820.01 g/mol, XLogP of 14.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenanthren-9-yl-2-(3-phenylphenyl)-6-[1-(8-tetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2,4,6,11,13,15,17-octaenyl)dibenzofuran-3-yl]-1,4-dihydro-1,3,5-triazine is sourced from PubChem (CID 166699175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).