4-(4-phenanthren-2-ylphenyl)-2-phenyl-6-(4-phenyldibenzofuran-1-yl)-1,4-dihydro-1,3,5-triazine

C47H31N3O — CID 176616944

IUPAC4-(4-phenanthren-2-ylphenyl)-2-phenyl-6-(4-phenyldibenzofuran-1-yl)-1,4-dihydro-1,3,5-triazine
SMILESc1ccc(C2=NC(c3ccc(-c4ccc5c(ccc6ccccc65)c4)cc3)N=C(c3ccc(-c4ccccc4)c4oc5ccccc5c34)N2)cc1
InChIInChI=1S/C47H31N3O/c1-3-11-31(12-4-1)39-27-28-41(43-40-17-9-10-18-42(40)51-44(39)43)47-49-45(33-14-5-2-6-15-33)48-46(50-47)34-22-19-30(20-23-34)35-25-26-38-36(29-35)24-21-32-13-7-8-16-37(32)38/h1-29,46H,(H,48,49,50)
InChIKeyMTQDINGLZRXECB-UHFFFAOYSA-N
MW653.79 g/mol
LogP11.72
Rot. Bonds5

About 4-(4-phenanthren-2-ylphenyl)-2-phenyl-6-(4-phenyldibenzofuran-1-yl)-1,4-dihydro-1,3,5-triazine

4-(4-phenanthren-2-ylphenyl)-2-phenyl-6-(4-phenyldibenzofuran-1-yl)-1,4-dihydro-1,3,5-triazine (PubChem CID 176616944) has the molecular formula C47H31N3O and a molecular weight of 653.79 g/mol. Its IUPAC name is 4-(4-phenanthren-2-ylphenyl)-2-phenyl-6-(4-phenyldibenzofuran-1-yl)-1,4-dihydro-1,3,5-triazine.

Molecular Properties

Compound Name4-(4-phenanthren-2-ylphenyl)-2-phenyl-6-(4-phenyldibenzofuran-1-yl)-1,4-dihydro-1,3,5-triazine
PubChem CID176616944
Molecular FormulaC47H31N3O
Molecular Weight653.79 g/mol
Exact Mass653.25
IUPAC Name4-(4-phenanthren-2-ylphenyl)-2-phenyl-6-(4-phenyldibenzofuran-1-yl)-1,4-dihydro-1,3,5-triazine
SMILESc1ccc(C2=NC(c3ccc(-c4ccc5c(ccc6ccccc65)c4)cc3)N=C(c3ccc(-c4ccccc4)c4oc5ccccc5c34)N2)cc1
InChIInChI=1S/C47H31N3O/c1-3-11-31(12-4-1)39-27-28-41(43-40-17-9-10-18-42(40)51-44(39)43)47-49-45(33-14-5-2-6-15-33)48-46(50-47)34-22-19-30(20-23-34)35-25-26-38-36(29-35)24-21-32-13-7-8-16-37(32)38/h1-29,46H,(H,48,49,50)
InChIKeyMTQDINGLZRXECB-UHFFFAOYSA-N
XLogP11.72
TPSA49.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.79
LogP ≤ 511.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-naphthalen-2-yl-6-(4-phenyldibenzofuran-1-yl)-4-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazine
CID 170266454
4-phenanthren-3-yl-2-phenyl-6-(4-phenyldibenzofuran-1-yl)-1,4-dihydro-1,3,5-triazine
CID 170246119
4-phenanthren-2-yl-2-phenyl-6-(3-phenyldibenzofuran-1-yl)-1,4-dihydro-1,3,5-triazine
CID 170289982
2-(7-naphthalen-2-yldibenzofuran-1-yl)-6-phenyl-4-[4-(4-phenylphenyl)phenyl]-1,4-dihydro-1,3,5-triazine
CID 170290357
4-(3-phenanthren-2-yldibenzofuran-1-yl)-2,6-diphenyl-1,4-dihydro-1,3,5-triazine
CID 167029899
2-dibenzofuran-1-yl-6-naphthalen-2-yl-4-(4-naphthalen-1-ylphenyl)-1,4-dihydro-1,3,5-triazine
CID 171054220
4-dibenzofuran-2-yl-2-(7-naphthalen-2-yldibenzofuran-1-yl)-6-phenyl-1,4-dihydro-1,3,5-triazine
CID 170249185
2-phenyl-4-(4-phenylphenyl)-6-[3-(4-phenylphenyl)dibenzofuran-1-yl]-1,4-dihydro-1,3,5-triazine
CID 170246810
2-dibenzofuran-4-yl-4-(8-phenanthren-2-yldibenzofuran-1-yl)-6-phenyl-1,4-dihydro-1,3,5-triazine
CID 167029735
4-dibenzofuran-2-yl-2-(6-naphthalen-2-yldibenzofuran-1-yl)-6-phenyl-1,4-dihydro-1,3,5-triazine
CID 170293740
4-naphthalen-2-yl-2-(3-phenyldibenzofuran-1-yl)-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazine
CID 174327608
2,4-diphenyl-6-[1-(4-phenylphenyl)dibenzofuran-3-yl]-1,4-dihydro-1,3,5-triazine
CID 163827341

Frequently Asked Questions

What is the IUPAC name of 4-(4-phenanthren-2-ylphenyl)-2-phenyl-6-(4-phenyldibenzofuran-1-yl)-1,4-dihydro-1,3,5-triazine?
The IUPAC name of 4-(4-phenanthren-2-ylphenyl)-2-phenyl-6-(4-phenyldibenzofuran-1-yl)-1,4-dihydro-1,3,5-triazine (CID 176616944) is 4-(4-phenanthren-2-ylphenyl)-2-phenyl-6-(4-phenyldibenzofuran-1-yl)-1,4-dihydro-1,3,5-triazine.
What is the SMILES notation for 4-(4-phenanthren-2-ylphenyl)-2-phenyl-6-(4-phenyldibenzofuran-1-yl)-1,4-dihydro-1,3,5-triazine?
The canonical SMILES for 4-(4-phenanthren-2-ylphenyl)-2-phenyl-6-(4-phenyldibenzofuran-1-yl)-1,4-dihydro-1,3,5-triazine is c1ccc(C2=NC(c3ccc(-c4ccc5c(ccc6ccccc65)c4)cc3)N=C(c3ccc(-c4ccccc4)c4oc5ccccc5c34)N2)cc1.
What is the InChIKey of 4-(4-phenanthren-2-ylphenyl)-2-phenyl-6-(4-phenyldibenzofuran-1-yl)-1,4-dihydro-1,3,5-triazine?
The InChIKey is MTQDINGLZRXECB-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H31N3O/c1-3-11-31(12-4-1)39-27-28-41(43-40-17-9-10-18-42(40)51-44(39)43)47-49-45(33-14-5-2-6-15-33)48-46(50-47)34-22-19-30(20-23-34)35-25-26-38-36(29-35)24-21-32-13-7-8-16-37(32)38/h1-29,46H,(H,48,49,50).
What are the key properties of 4-(4-phenanthren-2-ylphenyl)-2-phenyl-6-(4-phenyldibenzofuran-1-yl)-1,4-dihydro-1,3,5-triazine?
4-(4-phenanthren-2-ylphenyl)-2-phenyl-6-(4-phenyldibenzofuran-1-yl)-1,4-dihydro-1,3,5-triazine has a molecular weight of 653.79 g/mol, XLogP of 11.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-phenanthren-2-ylphenyl)-2-phenyl-6-(4-phenyldibenzofuran-1-yl)-1,4-dihydro-1,3,5-triazine is sourced from PubChem (CID 176616944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).