2-(4-tert-butylphenyl)-4-dibenzofuran-4-yl-6-phenanthren-4-yl-1,3,5-triazine

C39H29N3O — CID 169278969

IUPAC2-(4-tert-butylphenyl)-4-dibenzofuran-4-yl-6-phenanthren-4-yl-1,3,5-triazine
SMILESCC(C)(C)c1ccc(-c2nc(-c3cccc4c3oc3ccccc34)nc(-c3cccc4ccc5ccccc5c34)n2)cc1
InChIInChI=1S/C39H29N3O/c1-39(2,3)27-22-20-26(21-23-27)36-40-37(31-15-8-11-25-19-18-24-10-4-5-12-28(24)34(25)31)42-38(41-36)32-16-9-14-30-29-13-6-7-17-33(29)43-35(30)32/h4-23H,1-3H3
InChIKeyYBRWKYGBQGQTIY-UHFFFAOYSA-N
MW555.68 g/mol
LogP10.38
Rot. Bonds3

About 2-(4-tert-butylphenyl)-4-dibenzofuran-4-yl-6-phenanthren-4-yl-1,3,5-triazine

2-(4-tert-butylphenyl)-4-dibenzofuran-4-yl-6-phenanthren-4-yl-1,3,5-triazine (PubChem CID 169278969) has the molecular formula C39H29N3O and a molecular weight of 555.68 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-4-dibenzofuran-4-yl-6-phenanthren-4-yl-1,3,5-triazine.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-4-dibenzofuran-4-yl-6-phenanthren-4-yl-1,3,5-triazine
PubChem CID169278969
Molecular FormulaC39H29N3O
Molecular Weight555.68 g/mol
Exact Mass555.23
IUPAC Name2-(4-tert-butylphenyl)-4-dibenzofuran-4-yl-6-phenanthren-4-yl-1,3,5-triazine
SMILESCC(C)(C)c1ccc(-c2nc(-c3cccc4c3oc3ccccc34)nc(-c3cccc4ccc5ccccc5c34)n2)cc1
InChIInChI=1S/C39H29N3O/c1-39(2,3)27-22-20-26(21-23-27)36-40-37(31-15-8-11-25-19-18-24-10-4-5-12-28(24)34(25)31)42-38(41-36)32-16-9-14-30-29-13-6-7-17-33(29)43-35(30)32/h4-23H,1-3H3
InChIKeyYBRWKYGBQGQTIY-UHFFFAOYSA-N
XLogP10.38
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.68
LogP ≤ 510.38
H-Bond Donors ≤ 50
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-4-yl-4-(4-fluorophenyl)-6-phenanthren-4-yl-1,3,5-triazine
CID 169278749
2-dibenzofuran-2-yl-4-dibenzofuran-4-yl-6-(4-phenanthren-4-ylphenyl)-1,3,5-triazine
CID 169278757
2-dibenzofuran-4-yl-4-phenanthren-4-yl-6-(2-phenylphenyl)-1,3,5-triazine
CID 169278868
8-[4-(4-dibenzofuran-4-yl-6-phenanthren-4-yl-1,3,5-triazin-2-yl)phenyl]quinoline
CID 169278852
2-dibenzofuran-4-yl-4-phenanthren-4-yl-6-(7-phenylphenanthren-2-yl)-1,3,5-triazine
CID 169278592
2,4-di(dibenzofuran-4-yl)-6-(3-phenanthren-4-ylphenyl)-1,3,5-triazine
CID 169278664
2-(4-cyclohexylphenyl)-4-dibenzofuran-4-yl-6-phenanthren-4-yl-1,3,5-triazine
CID 169278789
2-tert-butyl-4-dibenzofuran-4-yl-6-naphthalen-2-yl-1,3,5-triazine
CID 176646982
2-dibenzofuran-4-yl-4-(9,9-dimethylfluoren-2-yl)-6-phenanthren-4-yl-1,3,5-triazine
CID 169278835
2-dibenzofuran-2-yl-4-phenanthren-4-yl-6-phenyl-1,3,5-triazine
CID 169278620
2-dibenzofuran-4-yl-4-phenanthren-3-yl-6-(4-phenyldibenzofuran-1-yl)-1,3,5-triazine
CID 166742749
2-dibenzofuran-4-yl-4-phenyl-6-[9-(4-phenylphenyl)dibenzofuran-1-yl]-1,3,5-triazine
CID 166741551

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-4-dibenzofuran-4-yl-6-phenanthren-4-yl-1,3,5-triazine?
The IUPAC name of 2-(4-tert-butylphenyl)-4-dibenzofuran-4-yl-6-phenanthren-4-yl-1,3,5-triazine (CID 169278969) is 2-(4-tert-butylphenyl)-4-dibenzofuran-4-yl-6-phenanthren-4-yl-1,3,5-triazine.
What is the SMILES notation for 2-(4-tert-butylphenyl)-4-dibenzofuran-4-yl-6-phenanthren-4-yl-1,3,5-triazine?
The canonical SMILES for 2-(4-tert-butylphenyl)-4-dibenzofuran-4-yl-6-phenanthren-4-yl-1,3,5-triazine is CC(C)(C)c1ccc(-c2nc(-c3cccc4c3oc3ccccc34)nc(-c3cccc4ccc5ccccc5c34)n2)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-4-dibenzofuran-4-yl-6-phenanthren-4-yl-1,3,5-triazine?
The InChIKey is YBRWKYGBQGQTIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H29N3O/c1-39(2,3)27-22-20-26(21-23-27)36-40-37(31-15-8-11-25-19-18-24-10-4-5-12-28(24)34(25)31)42-38(41-36)32-16-9-14-30-29-13-6-7-17-33(29)43-35(30)32/h4-23H,1-3H3.
What are the key properties of 2-(4-tert-butylphenyl)-4-dibenzofuran-4-yl-6-phenanthren-4-yl-1,3,5-triazine?
2-(4-tert-butylphenyl)-4-dibenzofuran-4-yl-6-phenanthren-4-yl-1,3,5-triazine has a molecular weight of 555.68 g/mol, XLogP of 10.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-4-dibenzofuran-4-yl-6-phenanthren-4-yl-1,3,5-triazine is sourced from PubChem (CID 169278969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).