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

C45H29N3O — CID 167029303

IUPAC4-(7-naphthalen-2-yldibenzofuran-1-yl)-2-phenanthren-9-yl-6-phenyl-1,4-dihydro-1,3,5-triazine
SMILESc1ccc(C2=NC(c3cccc4oc5cc(-c6ccc7ccccc7c6)ccc5c34)N=C(c3cc4ccccc4c4ccccc34)N2)cc1
InChIInChI=1S/C45H29N3O/c1-2-12-29(13-3-1)43-46-44(48-45(47-43)39-26-33-15-6-7-16-34(33)35-17-8-9-18-36(35)39)38-19-10-20-40-42(38)37-24-23-32(27-41(37)49-40)31-22-21-28-11-4-5-14-30(28)25-31/h1-27,44H,(H,46,47,48)
InChIKeyWVBWPLOCPGAUAI-UHFFFAOYSA-N
MW627.75 g/mol
LogP11.21
Rot. Bonds4

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

4-(7-naphthalen-2-yldibenzofuran-1-yl)-2-phenanthren-9-yl-6-phenyl-1,4-dihydro-1,3,5-triazine (PubChem CID 167029303) has the molecular formula C45H29N3O and a molecular weight of 627.75 g/mol. Its IUPAC name is 4-(7-naphthalen-2-yldibenzofuran-1-yl)-2-phenanthren-9-yl-6-phenyl-1,4-dihydro-1,3,5-triazine.

Molecular Properties

Compound Name4-(7-naphthalen-2-yldibenzofuran-1-yl)-2-phenanthren-9-yl-6-phenyl-1,4-dihydro-1,3,5-triazine
PubChem CID167029303
Molecular FormulaC45H29N3O
Molecular Weight627.75 g/mol
Exact Mass627.23
IUPAC Name4-(7-naphthalen-2-yldibenzofuran-1-yl)-2-phenanthren-9-yl-6-phenyl-1,4-dihydro-1,3,5-triazine
SMILESc1ccc(C2=NC(c3cccc4oc5cc(-c6ccc7ccccc7c6)ccc5c34)N=C(c3cc4ccccc4c4ccccc34)N2)cc1
InChIInChI=1S/C45H29N3O/c1-2-12-29(13-3-1)43-46-44(48-45(47-43)39-26-33-15-6-7-16-34(33)35-17-8-9-18-36(35)39)38-19-10-20-40-42(38)37-24-23-32(27-41(37)49-40)31-22-21-28-11-4-5-14-30(28)25-31/h1-27,44H,(H,46,47,48)
InChIKeyWVBWPLOCPGAUAI-UHFFFAOYSA-N
XLogP11.21
TPSA49.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.75
LogP ≤ 511.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(7-naphthalen-2-yldibenzofuran-1-yl)-2-phenanthren-2-yl-6-phenyl-1,4-dihydro-1,3,5-triazine
CID 167029289
4-naphthalen-1-yl-2-(7-naphthalen-2-yldibenzofuran-1-yl)-6-phenyl-1,4-dihydro-1,3,5-triazine
CID 170290246
2-naphthalen-1-yl-6-phenyl-4-[7-(4-phenylphenyl)dibenzofuran-1-yl]-1,4-dihydro-1,3,5-triazine
CID 167030014
4-(3-phenanthren-2-yldibenzofuran-1-yl)-2,6-diphenyl-1,4-dihydro-1,3,5-triazine
CID 167029899
4-(8-naphthalen-2-yldibenzofuran-1-yl)-2-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,4-dihydro-1,3,5-triazine
CID 167029970
2-(7-naphthalen-2-yldibenzofuran-1-yl)-6-phenyl-4-[4-(4-phenylphenyl)phenyl]-1,4-dihydro-1,3,5-triazine
CID 170290357
2-dibenzofuran-4-yl-4-(8-phenanthren-2-yldibenzofuran-1-yl)-6-phenyl-1,4-dihydro-1,3,5-triazine
CID 167029735
2-dibenzothiophen-4-yl-6-naphthalen-2-yl-4-(7-naphthalen-2-yldibenzofuran-1-yl)-1,4-dihydro-1,3,5-triazine
CID 167029654
2-dibenzofuran-4-yl-6-phenyl-4-[7-(4-phenylphenyl)dibenzofuran-1-yl]-1,4-dihydro-1,3,5-triazine
CID 167030484
4-dibenzofuran-2-yl-2-(7-naphthalen-2-yldibenzofuran-1-yl)-6-phenyl-1,4-dihydro-1,3,5-triazine
CID 170249185
2-(8-naphthalen-2-yldibenzofuran-1-yl)-6-phenyl-4-(4-phenylnaphthalen-1-yl)-1,4-dihydro-1,3,5-triazine
CID 170246449
2-naphthalen-2-yl-6-phenanthren-3-yl-4-[9-(3-phenylphenyl)dibenzofuran-1-yl]-1,4-dihydro-1,3,5-triazine
CID 167030224

Frequently Asked Questions

What is the IUPAC name of 4-(7-naphthalen-2-yldibenzofuran-1-yl)-2-phenanthren-9-yl-6-phenyl-1,4-dihydro-1,3,5-triazine?
The IUPAC name of 4-(7-naphthalen-2-yldibenzofuran-1-yl)-2-phenanthren-9-yl-6-phenyl-1,4-dihydro-1,3,5-triazine (CID 167029303) is 4-(7-naphthalen-2-yldibenzofuran-1-yl)-2-phenanthren-9-yl-6-phenyl-1,4-dihydro-1,3,5-triazine.
What is the SMILES notation for 4-(7-naphthalen-2-yldibenzofuran-1-yl)-2-phenanthren-9-yl-6-phenyl-1,4-dihydro-1,3,5-triazine?
The canonical SMILES for 4-(7-naphthalen-2-yldibenzofuran-1-yl)-2-phenanthren-9-yl-6-phenyl-1,4-dihydro-1,3,5-triazine is c1ccc(C2=NC(c3cccc4oc5cc(-c6ccc7ccccc7c6)ccc5c34)N=C(c3cc4ccccc4c4ccccc34)N2)cc1.
What is the InChIKey of 4-(7-naphthalen-2-yldibenzofuran-1-yl)-2-phenanthren-9-yl-6-phenyl-1,4-dihydro-1,3,5-triazine?
The InChIKey is WVBWPLOCPGAUAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H29N3O/c1-2-12-29(13-3-1)43-46-44(48-45(47-43)39-26-33-15-6-7-16-34(33)35-17-8-9-18-36(35)39)38-19-10-20-40-42(38)37-24-23-32(27-41(37)49-40)31-22-21-28-11-4-5-14-30(28)25-31/h1-27,44H,(H,46,47,48).
What are the key properties of 4-(7-naphthalen-2-yldibenzofuran-1-yl)-2-phenanthren-9-yl-6-phenyl-1,4-dihydro-1,3,5-triazine?
4-(7-naphthalen-2-yldibenzofuran-1-yl)-2-phenanthren-9-yl-6-phenyl-1,4-dihydro-1,3,5-triazine has a molecular weight of 627.75 g/mol, XLogP of 11.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-naphthalen-2-yldibenzofuran-1-yl)-2-phenanthren-9-yl-6-phenyl-1,4-dihydro-1,3,5-triazine is sourced from PubChem (CID 167029303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).