2-naphtho[2,3-b][1]benzofuran-4-yl-4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenanthren-9-yl-1,3,5-triazine

C39H23N3O — CID 163618516

IUPAC2-naphtho[2,3-b][1]benzofuran-4-yl-4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenanthren-9-yl-1,3,5-triazine
SMILES[2H]c1c([2H])c([2H])c(-c2nc(-c3cc4ccccc4c4ccccc34)nc(-c3cccc4c3oc3cc5ccccc5cc34)n2)c([2H])c1[2H]
InChIInChI=1S/C39H23N3O/c1-2-11-24(12-3-1)37-40-38(32-20-10-19-31-33-21-25-13-4-5-14-26(25)23-35(33)43-36(31)32)42-39(41-37)34-22-27-15-6-7-16-28(27)29-17-8-9-18-30(29)34/h1-23H/i1D,2D,3D,11D,12D
InChIKeyJOJKGGISNIONNF-QJJXXHCMSA-N
MW554.66 g/mol
LogP10.23
Rot. Bonds3

About 2-naphtho[2,3-b][1]benzofuran-4-yl-4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenanthren-9-yl-1,3,5-triazine

2-naphtho[2,3-b][1]benzofuran-4-yl-4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenanthren-9-yl-1,3,5-triazine (PubChem CID 163618516) has the molecular formula C39H23N3O and a molecular weight of 554.66 g/mol. Its IUPAC name is 2-naphtho[2,3-b][1]benzofuran-4-yl-4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenanthren-9-yl-1,3,5-triazine.

Molecular Properties

Compound Name2-naphtho[2,3-b][1]benzofuran-4-yl-4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenanthren-9-yl-1,3,5-triazine
PubChem CID163618516
Molecular FormulaC39H23N3O
Molecular Weight554.66 g/mol
Exact Mass554.22
IUPAC Name2-naphtho[2,3-b][1]benzofuran-4-yl-4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenanthren-9-yl-1,3,5-triazine
SMILES[2H]c1c([2H])c([2H])c(-c2nc(-c3cc4ccccc4c4ccccc34)nc(-c3cccc4c3oc3cc5ccccc5cc34)n2)c([2H])c1[2H]
InChIInChI=1S/C39H23N3O/c1-2-11-24(12-3-1)37-40-38(32-20-10-19-31-33-21-25-13-4-5-14-26(25)23-35(33)43-36(31)32)42-39(41-37)34-22-27-15-6-7-16-28(27)29-17-8-9-18-30(29)34/h1-23H/i1D,2D,3D,11D,12D
InChIKeyJOJKGGISNIONNF-QJJXXHCMSA-N
XLogP10.23
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.66
LogP ≤ 510.23
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

2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-(8-triphenylen-2-yldibenzofuran-4-yl)-1,3,5-triazine
CID 168770416
2-dibenzofuran-4-yl-4-(3-dibenzofuran-1-ylnaphthalen-1-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine
CID 171457254
2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-yl]-1,3,5-triazine
CID 168769734
2-(4-naphthalen-1-ylphenyl)-4-naphtho[2,3-b][1]benzofuran-3-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine
CID 163528916
2-naphthalen-1-yl-4-naphtho[2,3-b][1]benzofuran-4-yl-6-phenyl-1,3,5-triazine
CID 159485403
2-naphtho[2,3-b][1]benzofuran-3-yl-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylnaphthalen-1-yl)-1,3,5-triazine
CID 163487301
2-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-phenyl-6-[8-(4-phenylphenyl)dibenzofuran-4-yl]-1,3,5-triazine
CID 168770647
2-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-4-(3-naphtho[2,3-b][1]benzofuran-4-yldibenzofuran-1-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine
CID 170927074
2-naphtho[2,3-b][1]benzofuran-2-yl-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine
CID 163512941
2-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)-1,3,5-triazine
CID 170926592
2-naphthalen-2-yl-4-naphtho[2,3-b][1]benzofuran-1-yl-6-[3-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-1,3,5-triazine;2-naphthalen-2-yl-4-naphtho[2,3-b][1]benzofuran-2-yl-6-[3-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-1,3,5-triazine;2-naphthalen-2-yl-4-naphtho[2,3-b][1]benzofuran-3-yl-6-[3-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-1,3,5-triazine;2-naphthalen-2-yl-4-naphtho[2,3-b][1]benzofuran-4-yl-6-[3-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-1,3,5-triazine
CID 163653841
12-[4-[4-dibenzofuran-4-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]naphthalen-2-yl]-12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
CID 155789358

Frequently Asked Questions

What is the IUPAC name of 2-naphtho[2,3-b][1]benzofuran-4-yl-4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenanthren-9-yl-1,3,5-triazine?
The IUPAC name of 2-naphtho[2,3-b][1]benzofuran-4-yl-4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenanthren-9-yl-1,3,5-triazine (CID 163618516) is 2-naphtho[2,3-b][1]benzofuran-4-yl-4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenanthren-9-yl-1,3,5-triazine.
What is the SMILES notation for 2-naphtho[2,3-b][1]benzofuran-4-yl-4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenanthren-9-yl-1,3,5-triazine?
The canonical SMILES for 2-naphtho[2,3-b][1]benzofuran-4-yl-4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenanthren-9-yl-1,3,5-triazine is [2H]c1c([2H])c([2H])c(-c2nc(-c3cc4ccccc4c4ccccc34)nc(-c3cccc4c3oc3cc5ccccc5cc34)n2)c([2H])c1[2H].
What is the InChIKey of 2-naphtho[2,3-b][1]benzofuran-4-yl-4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenanthren-9-yl-1,3,5-triazine?
The InChIKey is JOJKGGISNIONNF-QJJXXHCMSA-N. The full InChI is InChI=1S/C39H23N3O/c1-2-11-24(12-3-1)37-40-38(32-20-10-19-31-33-21-25-13-4-5-14-26(25)23-35(33)43-36(31)32)42-39(41-37)34-22-27-15-6-7-16-28(27)29-17-8-9-18-30(29)34/h1-23H/i1D,2D,3D,11D,12D.
What are the key properties of 2-naphtho[2,3-b][1]benzofuran-4-yl-4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenanthren-9-yl-1,3,5-triazine?
2-naphtho[2,3-b][1]benzofuran-4-yl-4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenanthren-9-yl-1,3,5-triazine has a molecular weight of 554.66 g/mol, XLogP of 10.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-naphtho[2,3-b][1]benzofuran-4-yl-4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenanthren-9-yl-1,3,5-triazine is sourced from PubChem (CID 163618516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).