2-(3-naphtho[2,1-b][1]benzofuran-5-yldibenzofuran-1-yl)-6-phenanthren-3-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine

C51H33N3O2 — CID 167029886

IUPAC2-(3-naphtho[2,1-b][1]benzofuran-5-yldibenzofuran-1-yl)-6-phenanthren-3-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
SMILESc1ccc(C2N=C(c3ccc4ccc5ccccc5c4c3)NC(c3cc(-c4cc5oc6ccccc6c5c5ccccc45)cc4oc5ccccc5c34)N2)cc1
InChIInChI=1S/C51H33N3O2/c1-2-13-32(14-3-1)49-52-50(33-25-24-31-23-22-30-12-4-5-15-35(30)40(31)26-33)54-51(53-49)42-27-34(28-45-48(42)39-19-9-11-21-44(39)55-45)41-29-46-47(37-17-7-6-16-36(37)41)38-18-8-10-20-43(38)56-46/h1-29,49,51,53H,(H,52,54)
InChIKeyRTWHBHQYIFVQLF-UHFFFAOYSA-N
MW719.84 g/mol
LogP12.95
Rot. Bonds4

About 2-(3-naphtho[2,1-b][1]benzofuran-5-yldibenzofuran-1-yl)-6-phenanthren-3-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine

2-(3-naphtho[2,1-b][1]benzofuran-5-yldibenzofuran-1-yl)-6-phenanthren-3-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine (PubChem CID 167029886) has the molecular formula C51H33N3O2 and a molecular weight of 719.84 g/mol. Its IUPAC name is 2-(3-naphtho[2,1-b][1]benzofuran-5-yldibenzofuran-1-yl)-6-phenanthren-3-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine.

Molecular Properties

Compound Name2-(3-naphtho[2,1-b][1]benzofuran-5-yldibenzofuran-1-yl)-6-phenanthren-3-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
PubChem CID167029886
Molecular FormulaC51H33N3O2
Molecular Weight719.84 g/mol
Exact Mass719.26
IUPAC Name2-(3-naphtho[2,1-b][1]benzofuran-5-yldibenzofuran-1-yl)-6-phenanthren-3-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
SMILESc1ccc(C2N=C(c3ccc4ccc5ccccc5c4c3)NC(c3cc(-c4cc5oc6ccccc6c5c5ccccc45)cc4oc5ccccc5c34)N2)cc1
InChIInChI=1S/C51H33N3O2/c1-2-13-32(14-3-1)49-52-50(33-25-24-31-23-22-30-12-4-5-15-35(30)40(31)26-33)54-51(53-49)42-27-34(28-45-48(42)39-19-9-11-21-44(39)55-45)41-29-46-47(37-17-7-6-16-36(37)41)38-18-8-10-20-43(38)56-46/h1-29,49,51,53H,(H,52,54)
InChIKeyRTWHBHQYIFVQLF-UHFFFAOYSA-N
XLogP12.95
TPSA62.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.84
LogP ≤ 512.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-phenanthren-3-yl-4-phenyl-2-[2-(4-phenyldibenzofuran-1-yl)phenyl]-1,2,3,4-tetrahydro-1,3,5-triazine
CID 167029700
4,6-diphenyl-2-[7-(4-phenylnaphthalen-1-yl)dibenzofuran-1-yl]-1,2,3,4-tetrahydro-1,3,5-triazine
CID 167029875
2-[4-(7-dibenzofuran-1-yldibenzofuran-1-yl)naphthalen-1-yl]-6-naphthalen-2-yl-4-(4-naphthalen-1-ylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazine
CID 167038129
2-[10-(4-naphtho[2,1-b][1]benzofuran-10-ylphenyl)phenanthren-9-yl]-4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 129099126
2-(8-dibenzofuran-3-ylnaphtho[1,2-b][1]benzofuran-6-yl)-4,6-bis(3-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazine
CID 163631665
6-naphthalen-1-yl-4-naphtho[2,1-b][1]benzofuran-2-yl-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 155382782
4-dibenzofuran-4-yl-6-phenanthren-2-yl-2-(8-phenyldibenzofuran-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazine
CID 167029951
4-[3-(8-naphthalen-1-yldibenzofuran-1-yl)phenyl]-2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 134198760
2-[4-[2-(4a,8a-dihydronaphthalen-2-yl)phenyl]dibenzofuran-1-yl]-6-naphthalen-2-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 163593537
6-(8-naphthalen-2-yldibenzofuran-3-yl)-2,4-bis(4-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazine
CID 167403396
7-dibenzothiophen-1-yl-9-(4-naphthalen-2-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-c]pyridine
CID 166802061
2-[2-(4-naphtho[2,3-b][1]benzofuran-6-ylphenyl)naphthalen-1-yl]-4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 129099184

Frequently Asked Questions

What is the IUPAC name of 2-(3-naphtho[2,1-b][1]benzofuran-5-yldibenzofuran-1-yl)-6-phenanthren-3-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine?
The IUPAC name of 2-(3-naphtho[2,1-b][1]benzofuran-5-yldibenzofuran-1-yl)-6-phenanthren-3-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine (CID 167029886) is 2-(3-naphtho[2,1-b][1]benzofuran-5-yldibenzofuran-1-yl)-6-phenanthren-3-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine.
What is the SMILES notation for 2-(3-naphtho[2,1-b][1]benzofuran-5-yldibenzofuran-1-yl)-6-phenanthren-3-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine?
The canonical SMILES for 2-(3-naphtho[2,1-b][1]benzofuran-5-yldibenzofuran-1-yl)-6-phenanthren-3-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine is c1ccc(C2N=C(c3ccc4ccc5ccccc5c4c3)NC(c3cc(-c4cc5oc6ccccc6c5c5ccccc45)cc4oc5ccccc5c34)N2)cc1.
What is the InChIKey of 2-(3-naphtho[2,1-b][1]benzofuran-5-yldibenzofuran-1-yl)-6-phenanthren-3-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine?
The InChIKey is RTWHBHQYIFVQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H33N3O2/c1-2-13-32(14-3-1)49-52-50(33-25-24-31-23-22-30-12-4-5-15-35(30)40(31)26-33)54-51(53-49)42-27-34(28-45-48(42)39-19-9-11-21-44(39)55-45)41-29-46-47(37-17-7-6-16-36(37)41)38-18-8-10-20-43(38)56-46/h1-29,49,51,53H,(H,52,54).
What are the key properties of 2-(3-naphtho[2,1-b][1]benzofuran-5-yldibenzofuran-1-yl)-6-phenanthren-3-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine?
2-(3-naphtho[2,1-b][1]benzofuran-5-yldibenzofuran-1-yl)-6-phenanthren-3-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine has a molecular weight of 719.84 g/mol, XLogP of 12.95, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-naphtho[2,1-b][1]benzofuran-5-yldibenzofuran-1-yl)-6-phenanthren-3-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine is sourced from PubChem (CID 167029886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).