2-cyclohexa-2,4-dien-1-yl-4-(3-dibenzofuran-1-yldibenzofuran-1-yl)-6-phenanthren-9-yl-1,3,5-triazine

C47H29N3O2 — CID 167030413

IUPAC2-cyclohexa-2,4-dien-1-yl-4-(3-dibenzofuran-1-yldibenzofuran-1-yl)-6-phenanthren-9-yl-1,3,5-triazine
SMILESC1=CCC(c2nc(-c3cc4ccccc4c4ccccc34)nc(-c3cc(-c4cccc5oc6ccccc6c45)cc4oc5ccccc5c34)n2)C=C1
InChIInChI=1S/C47H29N3O2/c1-2-13-28(14-3-1)45-48-46(37-25-29-15-4-5-16-31(29)33-17-6-7-18-34(33)37)50-47(49-45)38-26-30(27-42-44(38)36-20-9-11-23-40(36)52-42)32-21-12-24-41-43(32)35-19-8-10-22-39(35)51-41/h1-13,15-28H,14H2
InChIKeyUQKKHQSEQUCHFD-UHFFFAOYSA-N
MW667.77 g/mol
LogP12.58
Rot. Bonds4

About 2-cyclohexa-2,4-dien-1-yl-4-(3-dibenzofuran-1-yldibenzofuran-1-yl)-6-phenanthren-9-yl-1,3,5-triazine

2-cyclohexa-2,4-dien-1-yl-4-(3-dibenzofuran-1-yldibenzofuran-1-yl)-6-phenanthren-9-yl-1,3,5-triazine (PubChem CID 167030413) has the molecular formula C47H29N3O2 and a molecular weight of 667.77 g/mol. Its IUPAC name is 2-cyclohexa-2,4-dien-1-yl-4-(3-dibenzofuran-1-yldibenzofuran-1-yl)-6-phenanthren-9-yl-1,3,5-triazine.

Molecular Properties

Compound Name2-cyclohexa-2,4-dien-1-yl-4-(3-dibenzofuran-1-yldibenzofuran-1-yl)-6-phenanthren-9-yl-1,3,5-triazine
PubChem CID167030413
Molecular FormulaC47H29N3O2
Molecular Weight667.77 g/mol
Exact Mass667.23
IUPAC Name2-cyclohexa-2,4-dien-1-yl-4-(3-dibenzofuran-1-yldibenzofuran-1-yl)-6-phenanthren-9-yl-1,3,5-triazine
SMILESC1=CCC(c2nc(-c3cc4ccccc4c4ccccc34)nc(-c3cc(-c4cccc5oc6ccccc6c45)cc4oc5ccccc5c34)n2)C=C1
InChIInChI=1S/C47H29N3O2/c1-2-13-28(14-3-1)45-48-46(37-25-29-15-4-5-16-31(29)33-17-6-7-18-34(33)37)50-47(49-45)38-26-30(27-42-44(38)36-20-9-11-23-40(36)52-42)32-21-12-24-41-43(32)35-19-8-10-22-39(35)51-41/h1-13,15-28H,14H2
InChIKeyUQKKHQSEQUCHFD-UHFFFAOYSA-N
XLogP12.58
TPSA64.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.77
LogP ≤ 512.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-cyclohexa-2,4-dien-1-yl-4-(3-dibenzofuran-1-yldibenzofuran-1-yl)-6-phenanthren-9-yl-1,3,5-triazine with MolForge

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Related Compounds

2-cyclohexa-2,4-dien-1-yl-4-phenyl-6-(8-triphenylen-2-yldibenzofuran-1-yl)-1,3,5-triazine
CID 167008294
2-chrysen-2-yl-4-cyclohexa-2,4-dien-1-yl-6-(5-phenylnaphtho[1,2-b][1]benzofuran-7-yl)-1,3,5-triazine
CID 167143962
2,4-di(phenanthren-9-yl)-6-(3-phenyldibenzofuran-1-yl)-1,3,5-triazine
CID 166742560
2-cyclohexa-2,4-dien-1-yl-4-(6-phenanthren-9-yldibenzofuran-4-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 142343130
2-(3-dibenzofuran-1-yldibenzofuran-1-yl)-4-(1,2-dihydronaphthalen-2-yl)-6-phenyl-1,3,5-triazine
CID 170009033
2-(3-dibenzofuran-4-yldibenzofuran-1-yl)-4-naphthalen-2-yl-6-phenanthren-9-yl-1,3,5-triazine
CID 170363777
2,4-bis(4-dibenzofuran-1-ylphenyl)-6-phenanthren-9-yl-1,3,5-triazine
CID 139304153
2-(4a,8a-dihydronaphthalen-2-yl)-4-cyclohexa-2,4-dien-1-yl-6-(7-naphtho[2,1-b][1]benzofuran-5-yldibenzofuran-1-yl)-1,3,5-triazine
CID 167007710
2-cyclohexa-2,4-dien-1-yl-4-[4-(4-naphthalen-1-yldibenzofuran-1-yl)naphthalen-1-yl]-6-phenyl-1,3,5-triazine
CID 166742903
2-(6-dibenzofuran-1-ylnaphthalen-2-yl)-4,6-di(phenanthren-9-yl)-1,3,5-triazine
CID 166743635
2-naphthalen-2-yl-4-(3-phenanthren-9-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine
CID 158931089
2-cyclohexa-2,4-dien-1-yl-4-(6-dibenzofuran-4-yldibenzofuran-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 167183078

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-2,4-dien-1-yl-4-(3-dibenzofuran-1-yldibenzofuran-1-yl)-6-phenanthren-9-yl-1,3,5-triazine?
The IUPAC name of 2-cyclohexa-2,4-dien-1-yl-4-(3-dibenzofuran-1-yldibenzofuran-1-yl)-6-phenanthren-9-yl-1,3,5-triazine (CID 167030413) is 2-cyclohexa-2,4-dien-1-yl-4-(3-dibenzofuran-1-yldibenzofuran-1-yl)-6-phenanthren-9-yl-1,3,5-triazine.
What is the SMILES notation for 2-cyclohexa-2,4-dien-1-yl-4-(3-dibenzofuran-1-yldibenzofuran-1-yl)-6-phenanthren-9-yl-1,3,5-triazine?
The canonical SMILES for 2-cyclohexa-2,4-dien-1-yl-4-(3-dibenzofuran-1-yldibenzofuran-1-yl)-6-phenanthren-9-yl-1,3,5-triazine is C1=CCC(c2nc(-c3cc4ccccc4c4ccccc34)nc(-c3cc(-c4cccc5oc6ccccc6c45)cc4oc5ccccc5c34)n2)C=C1.
What is the InChIKey of 2-cyclohexa-2,4-dien-1-yl-4-(3-dibenzofuran-1-yldibenzofuran-1-yl)-6-phenanthren-9-yl-1,3,5-triazine?
The InChIKey is UQKKHQSEQUCHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N3O2/c1-2-13-28(14-3-1)45-48-46(37-25-29-15-4-5-16-31(29)33-17-6-7-18-34(33)37)50-47(49-45)38-26-30(27-42-44(38)36-20-9-11-23-40(36)52-42)32-21-12-24-41-43(32)35-19-8-10-22-39(35)51-41/h1-13,15-28H,14H2.
What are the key properties of 2-cyclohexa-2,4-dien-1-yl-4-(3-dibenzofuran-1-yldibenzofuran-1-yl)-6-phenanthren-9-yl-1,3,5-triazine?
2-cyclohexa-2,4-dien-1-yl-4-(3-dibenzofuran-1-yldibenzofuran-1-yl)-6-phenanthren-9-yl-1,3,5-triazine has a molecular weight of 667.77 g/mol, XLogP of 12.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-2,4-dien-1-yl-4-(3-dibenzofuran-1-yldibenzofuran-1-yl)-6-phenanthren-9-yl-1,3,5-triazine is sourced from PubChem (CID 167030413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).