4-(4-naphthalen-2-yldibenzofuran-1-yl)-6-phenanthren-3-yl-2-phenanthren-9-yl-1,2-dihydro-1,3,5-triazine

C53H33N3O — CID 170290652

IUPAC4-(4-naphthalen-2-yldibenzofuran-1-yl)-6-phenanthren-3-yl-2-phenanthren-9-yl-1,2-dihydro-1,3,5-triazine
SMILESc1ccc2cc(-c3ccc(C4=NC(c5cc6ccccc6c6ccccc56)NC(c5ccc6ccc7ccccc7c6c5)=N4)c4c3oc3ccccc34)ccc2c1
InChIInChI=1S/C53H33N3O/c1-2-13-35-29-37(25-21-32(35)11-1)41-27-28-45(49-44-19-9-10-20-48(44)57-50(41)49)52-54-51(38-26-24-34-23-22-33-12-3-5-15-39(33)46(34)31-38)55-53(56-52)47-30-36-14-4-6-16-40(36)42-17-7-8-18-43(42)47/h1-31,53H,(H,54,55,56)
InChIKeyXPWZMYAYYAUANU-UHFFFAOYSA-N
MW727.87 g/mol
LogP13.51
Rot. Bonds4

About 4-(4-naphthalen-2-yldibenzofuran-1-yl)-6-phenanthren-3-yl-2-phenanthren-9-yl-1,2-dihydro-1,3,5-triazine

4-(4-naphthalen-2-yldibenzofuran-1-yl)-6-phenanthren-3-yl-2-phenanthren-9-yl-1,2-dihydro-1,3,5-triazine (PubChem CID 170290652) has the molecular formula C53H33N3O and a molecular weight of 727.87 g/mol. Its IUPAC name is 4-(4-naphthalen-2-yldibenzofuran-1-yl)-6-phenanthren-3-yl-2-phenanthren-9-yl-1,2-dihydro-1,3,5-triazine.

Molecular Properties

Compound Name4-(4-naphthalen-2-yldibenzofuran-1-yl)-6-phenanthren-3-yl-2-phenanthren-9-yl-1,2-dihydro-1,3,5-triazine
PubChem CID170290652
Molecular FormulaC53H33N3O
Molecular Weight727.87 g/mol
Exact Mass727.26
IUPAC Name4-(4-naphthalen-2-yldibenzofuran-1-yl)-6-phenanthren-3-yl-2-phenanthren-9-yl-1,2-dihydro-1,3,5-triazine
SMILESc1ccc2cc(-c3ccc(C4=NC(c5cc6ccccc6c6ccccc56)NC(c5ccc6ccc7ccccc7c6c5)=N4)c4c3oc3ccccc34)ccc2c1
InChIInChI=1S/C53H33N3O/c1-2-13-35-29-37(25-21-32(35)11-1)41-27-28-45(49-44-19-9-10-20-48(44)57-50(41)49)52-54-51(38-26-24-34-23-22-33-12-3-5-15-39(33)46(34)31-38)55-53(56-52)47-30-36-14-4-6-16-40(36)42-17-7-8-18-43(42)47/h1-31,53H,(H,54,55,56)
InChIKeyXPWZMYAYYAUANU-UHFFFAOYSA-N
XLogP13.51
TPSA49.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.87
LogP ≤ 513.51
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-dibenzofuran-1-yl-6-naphthalen-2-yl-4-(4-naphthalen-2-yldibenzofuran-1-yl)-1,2-dihydro-1,3,5-triazine
CID 170249633
2-dibenzofuran-1-yl-4-(4-dibenzofuran-1-yldibenzofuran-1-yl)-6-naphthalen-2-yl-1,2-dihydro-1,3,5-triazine
CID 170250101
4-(6-dibenzofuran-2-yldibenzofuran-1-yl)-2-phenanthren-9-yl-6-phenyl-1,2-dihydro-1,3,5-triazine
CID 170248125
2-dibenzofuran-3-yl-6-naphthalen-2-yl-4-[4-(4-naphthalen-1-ylphenyl)dibenzofuran-1-yl]-1,2-dihydro-1,3,5-triazine
CID 170145449
4-[4-(4-naphthalen-2-ylphenyl)dibenzofuran-1-yl]-2,6-diphenyl-1,2-dihydro-1,3,5-triazine
CID 170246997
4-naphthalen-2-yl-6-phenanthren-2-yl-2-[4-(7-phenanthren-9-yldibenzofuran-1-yl)naphthalen-1-yl]-1,2-dihydro-1,3,5-triazine
CID 167029446
8-naphthalen-2-yl-5-(6-naphthalen-2-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl)-[1]benzofuro[2,3-c]pyridine
CID 166801704
2-dibenzofuran-3-yl-6-naphthalen-2-yl-4-(6-phenanthren-9-yldibenzofuran-1-yl)-1,2-dihydro-1,3,5-triazine
CID 170294237
2-naphthalen-2-yl-4-(7-phenanthren-2-yldibenzofuran-1-yl)-6-phenyl-1,2-dihydro-1,3,5-triazine
CID 170246939
2-dibenzofuran-1-yl-4-(3-naphthalen-1-yldibenzofuran-1-yl)-6-phenanthren-2-yl-1,2-dihydro-1,3,5-triazine
CID 170294238
2-dibenzofuran-2-yl-4-[4-(4-phenylnaphthalen-2-yl)dibenzofuran-1-yl]-6-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazine
CID 170294290
2-dibenzothiophen-1-yl-4-(7-dibenzothiophen-1-yldibenzofuran-1-yl)-6-naphthalen-2-yl-1,2-dihydro-1,3,5-triazine
CID 170250309

Frequently Asked Questions

What is the IUPAC name of 4-(4-naphthalen-2-yldibenzofuran-1-yl)-6-phenanthren-3-yl-2-phenanthren-9-yl-1,2-dihydro-1,3,5-triazine?
The IUPAC name of 4-(4-naphthalen-2-yldibenzofuran-1-yl)-6-phenanthren-3-yl-2-phenanthren-9-yl-1,2-dihydro-1,3,5-triazine (CID 170290652) is 4-(4-naphthalen-2-yldibenzofuran-1-yl)-6-phenanthren-3-yl-2-phenanthren-9-yl-1,2-dihydro-1,3,5-triazine.
What is the SMILES notation for 4-(4-naphthalen-2-yldibenzofuran-1-yl)-6-phenanthren-3-yl-2-phenanthren-9-yl-1,2-dihydro-1,3,5-triazine?
The canonical SMILES for 4-(4-naphthalen-2-yldibenzofuran-1-yl)-6-phenanthren-3-yl-2-phenanthren-9-yl-1,2-dihydro-1,3,5-triazine is c1ccc2cc(-c3ccc(C4=NC(c5cc6ccccc6c6ccccc56)NC(c5ccc6ccc7ccccc7c6c5)=N4)c4c3oc3ccccc34)ccc2c1.
What is the InChIKey of 4-(4-naphthalen-2-yldibenzofuran-1-yl)-6-phenanthren-3-yl-2-phenanthren-9-yl-1,2-dihydro-1,3,5-triazine?
The InChIKey is XPWZMYAYYAUANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H33N3O/c1-2-13-35-29-37(25-21-32(35)11-1)41-27-28-45(49-44-19-9-10-20-48(44)57-50(41)49)52-54-51(38-26-24-34-23-22-33-12-3-5-15-39(33)46(34)31-38)55-53(56-52)47-30-36-14-4-6-16-40(36)42-17-7-8-18-43(42)47/h1-31,53H,(H,54,55,56).
What are the key properties of 4-(4-naphthalen-2-yldibenzofuran-1-yl)-6-phenanthren-3-yl-2-phenanthren-9-yl-1,2-dihydro-1,3,5-triazine?
4-(4-naphthalen-2-yldibenzofuran-1-yl)-6-phenanthren-3-yl-2-phenanthren-9-yl-1,2-dihydro-1,3,5-triazine has a molecular weight of 727.87 g/mol, XLogP of 13.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-naphthalen-2-yldibenzofuran-1-yl)-6-phenanthren-3-yl-2-phenanthren-9-yl-1,2-dihydro-1,3,5-triazine is sourced from PubChem (CID 170290652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).