2-(6,7-Dihydrodibenzofuran-1-yl)-4-naphthalen-2-yl-6-phenanthren-9-yl-1,3,5-triazine

C39H25N3O — CID 167007593

IUPAC2-(6,7-dihydrodibenzofuran-1-yl)-4-naphthalen-2-yl-6-phenanthren-9-yl-1,3,5-triazine
SMILESC1CC2=C(C=C1)C3=C(C=CC=C3O2)C4=NC(=NC(=N4)C5=CC6=CC=CC=C6C=C5)C7=CC8=CC=CC=C8C9=CC=CC=C97
InChIInChI=1S/C39H25N3O/c1-2-11-25-22-27(21-20-24(25)10-1)37-40-38(32-17-9-19-35-36(32)31-16-7-8-18-34(31)43-35)42-39(41-37)33-23-26-12-3-4-13-28(26)29-14-5-6-15-30(29)33/h1-7,9-17,19-23H,8,18H2
InChIKeyGEFVWVWXWRMTFT-UHFFFAOYSA-N
MW551.60 g/mol
LogP10.20
Rot. Bonds3

About 2-(6,7-Dihydrodibenzofuran-1-yl)-4-naphthalen-2-yl-6-phenanthren-9-yl-1,3,5-triazine

2-(6,7-Dihydrodibenzofuran-1-yl)-4-naphthalen-2-yl-6-phenanthren-9-yl-1,3,5-triazine (PubChem CID 167007593) has the molecular formula C39H25N3O and a molecular weight of 551.60 g/mol. Its IUPAC name is 2-(6,7-dihydrodibenzofuran-1-yl)-4-naphthalen-2-yl-6-phenanthren-9-yl-1,3,5-triazine.

Molecular Properties

Compound Name2-(6,7-Dihydrodibenzofuran-1-yl)-4-naphthalen-2-yl-6-phenanthren-9-yl-1,3,5-triazine
PubChem CID167007593
Molecular FormulaC39H25N3O
Molecular Weight551.60 g/mol
Exact Mass551.20
IUPAC Name2-(6,7-dihydrodibenzofuran-1-yl)-4-naphthalen-2-yl-6-phenanthren-9-yl-1,3,5-triazine
SMILESC1CC2=C(C=C1)C3=C(C=CC=C3O2)C4=NC(=NC(=N4)C5=CC6=CC=CC=C6C=C5)C7=CC8=CC=CC=C8C9=CC=CC=C97
InChIInChI=1S/C39H25N3O/c1-2-11-25-22-27(21-20-24(25)10-1)37-40-38(32-17-9-19-35-36(32)31-16-7-8-18-34(31)43-35)42-39(41-37)33-23-26-12-3-4-13-28(26)29-14-5-6-15-30(29)33/h1-7,9-17,19-23H,8,18H2
InChIKeyGEFVWVWXWRMTFT-UHFFFAOYSA-N
XLogP10.20
TPSA51.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms43
Complexity999

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.60
LogP ≤ 510.20
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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Frequently Asked Questions

What is the IUPAC name of 2-(6,7-Dihydrodibenzofuran-1-yl)-4-naphthalen-2-yl-6-phenanthren-9-yl-1,3,5-triazine?
The IUPAC name of 2-(6,7-Dihydrodibenzofuran-1-yl)-4-naphthalen-2-yl-6-phenanthren-9-yl-1,3,5-triazine (CID 167007593) is 2-(6,7-dihydrodibenzofuran-1-yl)-4-naphthalen-2-yl-6-phenanthren-9-yl-1,3,5-triazine.
What is the SMILES notation for 2-(6,7-Dihydrodibenzofuran-1-yl)-4-naphthalen-2-yl-6-phenanthren-9-yl-1,3,5-triazine?
The canonical SMILES for 2-(6,7-Dihydrodibenzofuran-1-yl)-4-naphthalen-2-yl-6-phenanthren-9-yl-1,3,5-triazine is C1CC2=C(C=C1)C3=C(C=CC=C3O2)C4=NC(=NC(=N4)C5=CC6=CC=CC=C6C=C5)C7=CC8=CC=CC=C8C9=CC=CC=C97.
What is the InChIKey of 2-(6,7-Dihydrodibenzofuran-1-yl)-4-naphthalen-2-yl-6-phenanthren-9-yl-1,3,5-triazine?
The InChIKey is GEFVWVWXWRMTFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H25N3O/c1-2-11-25-22-27(21-20-24(25)10-1)37-40-38(32-17-9-19-35-36(32)31-16-7-8-18-34(31)43-35)42-39(41-37)33-23-26-12-3-4-13-28(26)29-14-5-6-15-30(29)33/h1-7,9-17,19-23H,8,18H2.
What are the key properties of 2-(6,7-Dihydrodibenzofuran-1-yl)-4-naphthalen-2-yl-6-phenanthren-9-yl-1,3,5-triazine?
2-(6,7-Dihydrodibenzofuran-1-yl)-4-naphthalen-2-yl-6-phenanthren-9-yl-1,3,5-triazine has a molecular weight of 551.60 g/mol, XLogP of 10.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-Dihydrodibenzofuran-1-yl)-4-naphthalen-2-yl-6-phenanthren-9-yl-1,3,5-triazine is sourced from PubChem (CID 167007593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).