6-phenanthren-3-yl-4-phenyl-2-[2-(4-phenyldibenzofuran-1-yl)phenyl]-1,2,3,4-tetrahydro-1,3,5-triazine

C47H33N3O — CID 167029700

IUPAC6-phenanthren-3-yl-4-phenyl-2-[2-(4-phenyldibenzofuran-1-yl)phenyl]-1,2,3,4-tetrahydro-1,3,5-triazine
SMILESc1ccc(-c2ccc(-c3ccccc3C3NC(c4ccc5ccc6ccccc6c5c4)=NC(c4ccccc4)N3)c3c2oc2ccccc23)cc1
InChIInChI=1S/C47H33N3O/c1-3-13-30(14-4-1)36-27-28-38(43-40-21-11-12-22-42(40)51-44(36)43)37-19-9-10-20-39(37)47-49-45(33-16-5-2-6-17-33)48-46(50-47)34-26-25-32-24-23-31-15-7-8-18-35(31)41(32)29-34/h1-29,45,47,49H,(H,48,50)
InChIKeyKIUGJFWOYCEQIT-UHFFFAOYSA-N
MW655.80 g/mol
LogP11.56
Rot. Bonds5

About 6-phenanthren-3-yl-4-phenyl-2-[2-(4-phenyldibenzofuran-1-yl)phenyl]-1,2,3,4-tetrahydro-1,3,5-triazine

6-phenanthren-3-yl-4-phenyl-2-[2-(4-phenyldibenzofuran-1-yl)phenyl]-1,2,3,4-tetrahydro-1,3,5-triazine (PubChem CID 167029700) has the molecular formula C47H33N3O and a molecular weight of 655.80 g/mol. Its IUPAC name is 6-phenanthren-3-yl-4-phenyl-2-[2-(4-phenyldibenzofuran-1-yl)phenyl]-1,2,3,4-tetrahydro-1,3,5-triazine.

Molecular Properties

Compound Name6-phenanthren-3-yl-4-phenyl-2-[2-(4-phenyldibenzofuran-1-yl)phenyl]-1,2,3,4-tetrahydro-1,3,5-triazine
PubChem CID167029700
Molecular FormulaC47H33N3O
Molecular Weight655.80 g/mol
Exact Mass655.26
IUPAC Name6-phenanthren-3-yl-4-phenyl-2-[2-(4-phenyldibenzofuran-1-yl)phenyl]-1,2,3,4-tetrahydro-1,3,5-triazine
SMILESc1ccc(-c2ccc(-c3ccccc3C3NC(c4ccc5ccc6ccccc6c5c4)=NC(c4ccccc4)N3)c3c2oc2ccccc23)cc1
InChIInChI=1S/C47H33N3O/c1-3-13-30(14-4-1)36-27-28-38(43-40-21-11-12-22-42(40)51-44(36)43)37-19-9-10-20-39(37)47-49-45(33-16-5-2-6-17-33)48-46(50-47)34-26-25-32-24-23-31-15-7-8-18-35(31)41(32)29-34/h1-29,45,47,49H,(H,48,50)
InChIKeyKIUGJFWOYCEQIT-UHFFFAOYSA-N
XLogP11.56
TPSA49.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.80
LogP ≤ 511.56
H-Bond Donors ≤ 52
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-(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
10-[2-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)phenyl]-7-phenyl-[1]benzofuro[2,3-g]isoquinoline
CID 166800247
10-[2-(4-dibenzofuran-1-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)phenyl]-7-phenyl-[1]benzofuro[2,3-g]quinoline
CID 166800231
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
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-[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
2-[4-(4-naphthalen-2-ylphenyl)naphtho[2,3-b][1]benzofuran-1-yl]-4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 156553978
4,6-diphenyl-2-[7-(4-phenylnaphthalen-1-yl)dibenzofuran-1-yl]-1,2,3,4-tetrahydro-1,3,5-triazine
CID 167029875
6-phenanthren-3-yl-4-[2-(6-phenyldibenzofuran-1-yl)phenyl]-2-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazine
CID 167029607
4-dibenzofuran-4-yl-6-phenanthren-2-yl-2-(8-phenyldibenzofuran-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazine
CID 167029951
2-[4-(6-naphtho[2,3-b][1]benzofuran-1-yldibenzofuran-4-yl)phenyl]-4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 163865537
2-dibenzofuran-4-yl-6-(7-dibenzofuran-4-yldibenzothiophen-2-yl)-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 149480097

Frequently Asked Questions

What is the IUPAC name of 6-phenanthren-3-yl-4-phenyl-2-[2-(4-phenyldibenzofuran-1-yl)phenyl]-1,2,3,4-tetrahydro-1,3,5-triazine?
The IUPAC name of 6-phenanthren-3-yl-4-phenyl-2-[2-(4-phenyldibenzofuran-1-yl)phenyl]-1,2,3,4-tetrahydro-1,3,5-triazine (CID 167029700) is 6-phenanthren-3-yl-4-phenyl-2-[2-(4-phenyldibenzofuran-1-yl)phenyl]-1,2,3,4-tetrahydro-1,3,5-triazine.
What is the SMILES notation for 6-phenanthren-3-yl-4-phenyl-2-[2-(4-phenyldibenzofuran-1-yl)phenyl]-1,2,3,4-tetrahydro-1,3,5-triazine?
The canonical SMILES for 6-phenanthren-3-yl-4-phenyl-2-[2-(4-phenyldibenzofuran-1-yl)phenyl]-1,2,3,4-tetrahydro-1,3,5-triazine is c1ccc(-c2ccc(-c3ccccc3C3NC(c4ccc5ccc6ccccc6c5c4)=NC(c4ccccc4)N3)c3c2oc2ccccc23)cc1.
What is the InChIKey of 6-phenanthren-3-yl-4-phenyl-2-[2-(4-phenyldibenzofuran-1-yl)phenyl]-1,2,3,4-tetrahydro-1,3,5-triazine?
The InChIKey is KIUGJFWOYCEQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H33N3O/c1-3-13-30(14-4-1)36-27-28-38(43-40-21-11-12-22-42(40)51-44(36)43)37-19-9-10-20-39(37)47-49-45(33-16-5-2-6-17-33)48-46(50-47)34-26-25-32-24-23-31-15-7-8-18-35(31)41(32)29-34/h1-29,45,47,49H,(H,48,50).
What are the key properties of 6-phenanthren-3-yl-4-phenyl-2-[2-(4-phenyldibenzofuran-1-yl)phenyl]-1,2,3,4-tetrahydro-1,3,5-triazine?
6-phenanthren-3-yl-4-phenyl-2-[2-(4-phenyldibenzofuran-1-yl)phenyl]-1,2,3,4-tetrahydro-1,3,5-triazine has a molecular weight of 655.80 g/mol, XLogP of 11.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenanthren-3-yl-4-phenyl-2-[2-(4-phenyldibenzofuran-1-yl)phenyl]-1,2,3,4-tetrahydro-1,3,5-triazine is sourced from PubChem (CID 167029700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).