1-(6-naphthalen-1-ylpyren-1-yl)-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran

C44H26O — CID 170658088

IUPAC1-(6-naphthalen-1-ylpyren-1-yl)-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran
SMILES[2H]c1c([2H])c([2H])c(-c2cccc3oc4cccc(-c5ccc6ccc7c(-c8cccc9ccccc89)ccc8ccc5c6c87)c4c23)c([2H])c1[2H]
InChIInChI=1S/C44H26O/c1-2-9-28(10-3-1)32-14-7-17-39-43(32)44-36(16-8-18-40(44)45-39)35-24-20-30-21-25-37-34(23-19-29-22-26-38(35)42(30)41(29)37)33-15-6-12-27-11-4-5-13-31(27)33/h1-26H/i1D,2D,3D,9D,10D
InChIKeyYWVKRUSCPHOYFQ-MYWHSQMISA-N
MW575.72 g/mol
LogP12.64
Rot. Bonds3

About 1-(6-naphthalen-1-ylpyren-1-yl)-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran

1-(6-naphthalen-1-ylpyren-1-yl)-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran (PubChem CID 170658088) has the molecular formula C44H26O and a molecular weight of 575.72 g/mol. Its IUPAC name is 1-(6-naphthalen-1-ylpyren-1-yl)-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran.

Molecular Properties

Compound Name1-(6-naphthalen-1-ylpyren-1-yl)-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran
PubChem CID170658088
Molecular FormulaC44H26O
Molecular Weight575.72 g/mol
Exact Mass575.23
IUPAC Name1-(6-naphthalen-1-ylpyren-1-yl)-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran
SMILES[2H]c1c([2H])c([2H])c(-c2cccc3oc4cccc(-c5ccc6ccc7c(-c8cccc9ccccc89)ccc8ccc5c6c87)c4c23)c([2H])c1[2H]
InChIInChI=1S/C44H26O/c1-2-9-28(10-3-1)32-14-7-17-39-43(32)44-36(16-8-18-40(44)45-39)35-24-20-30-21-25-37-34(23-19-29-22-26-38(35)42(30)41(29)37)33-15-6-12-27-11-4-5-13-31(27)33/h1-26H/i1D,2D,3D,9D,10D
InChIKeyYWVKRUSCPHOYFQ-MYWHSQMISA-N
XLogP12.64
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.72
LogP ≤ 512.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(6-naphthalen-1-ylpyren-1-yl)-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(6-naphthalen-1-ylpyren-1-yl)-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran
CID 170657951
7-(2,3,4,5,6-pentadeuteriophenyl)-1-pyren-1-yldibenzofuran
CID 170657960
7-(2,3,4,5,6-pentadeuteriophenyl)-1-(6-phenanthren-9-ylpyren-1-yl)dibenzofuran
CID 170658179
7-(2,3,4,5,6-pentadeuteriophenyl)-1-[6-(2-phenylphenyl)pyren-1-yl]dibenzofuran
CID 170657974
1-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]-3-(3-phenylphenyl)dibenzofuran
CID 170658079
1-(8-naphthalen-1-ylpyren-1-yl)-6-phenyldibenzofuran
CID 170658024
11-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[2,1-b][1]benzofuran
CID 170653835
2-dibenzofuran-1-yl-4-(5-naphthalen-1-ylnaphthalen-1-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine
CID 168731930
1-naphthalen-1-yl-8-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]dibenzofuran
CID 165169616
11-[5-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]naphtho[2,1-b][1]benzofuran
CID 164831072
1-naphthalen-1-yl-6-[6-[6-(2-phenylphenyl)pyren-1-yl]pyren-1-yl]pyrene
CID 58908206
4,20-dinaphthalen-1-yl-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene
CID 58461828

Frequently Asked Questions

What is the IUPAC name of 1-(6-naphthalen-1-ylpyren-1-yl)-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran?
The IUPAC name of 1-(6-naphthalen-1-ylpyren-1-yl)-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran (CID 170658088) is 1-(6-naphthalen-1-ylpyren-1-yl)-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran.
What is the SMILES notation for 1-(6-naphthalen-1-ylpyren-1-yl)-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran?
The canonical SMILES for 1-(6-naphthalen-1-ylpyren-1-yl)-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran is [2H]c1c([2H])c([2H])c(-c2cccc3oc4cccc(-c5ccc6ccc7c(-c8cccc9ccccc89)ccc8ccc5c6c87)c4c23)c([2H])c1[2H].
What is the InChIKey of 1-(6-naphthalen-1-ylpyren-1-yl)-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran?
The InChIKey is YWVKRUSCPHOYFQ-MYWHSQMISA-N. The full InChI is InChI=1S/C44H26O/c1-2-9-28(10-3-1)32-14-7-17-39-43(32)44-36(16-8-18-40(44)45-39)35-24-20-30-21-25-37-34(23-19-29-22-26-38(35)42(30)41(29)37)33-15-6-12-27-11-4-5-13-31(27)33/h1-26H/i1D,2D,3D,9D,10D.
What are the key properties of 1-(6-naphthalen-1-ylpyren-1-yl)-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran?
1-(6-naphthalen-1-ylpyren-1-yl)-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran has a molecular weight of 575.72 g/mol, XLogP of 12.64, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-naphthalen-1-ylpyren-1-yl)-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran is sourced from PubChem (CID 170658088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).