9-[5-[1-(4-tert-butylphenyl)naphthalen-2-yl]naphthalen-1-yl]-1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene

C50H38 — CID 176726774

About 9-[5-[1-(4-tert-butylphenyl)naphthalen-2-yl]naphthalen-1-yl]-1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene

9-[5-[1-(4-tert-butylphenyl)naphthalen-2-yl]naphthalen-1-yl]-1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene (PubChem CID 176726774) has the molecular formula C50H38 and a molecular weight of 651.93 g/mol. Its IUPAC name is 9-[5-[1-(4-tert-butylphenyl)naphthalen-2-yl]naphthalen-1-yl]-1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene.

Molecular Properties

• Compound Name: 9-[5-[1-(4-tert-butylphenyl)naphthalen-2-yl]naphthalen-1-yl]-1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene
• PubChem CID: 176726774
• Molecular Formula: C50H38
• Molecular Weight: 651.93 g/mol
• Exact Mass: 651.38
• IUPAC Name: 9-[5-[1-(4-tert-butylphenyl)naphthalen-2-yl]naphthalen-1-yl]-1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene
• SMILES: [2H]c1c([2H])c([2H])c(-c2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3cccc4c(-c5ccc6ccccc6c5-c5ccc(C(C)(C)C)cc5)cccc34)c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H]
• InChI: InChI=1S/C50H38/c1-50(2,3)36-30-27-35(28-31-36)47-37-18-8-7-15-33(37)29-32-46(47)40-25-13-24-39-38(40)23-14-26-41(39)49-44-21-11-9-19-42(44)48(34-16-5-4-6-17-34)43-20-10-12-22-45(43)49/h4-32H,1-3H3/i4D,5D,6D,9D,10D,11D,12D,16D,17D,19D,20D,21D,22D
• InChIKey: KOFRXSSZLBSXKC-WUKFUDSPSA-N
• XLogP: 14.26
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.93
LogP ≤ 5	14.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[5-[1-(4-tert-butylphenyl)naphthalen-2-yl]naphthalen-1-yl]-1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene?

The IUPAC name of 9-[5-[1-(4-tert-butylphenyl)naphthalen-2-yl]naphthalen-1-yl]-1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene (CID 176726774) is 9-[5-[1-(4-tert-butylphenyl)naphthalen-2-yl]naphthalen-1-yl]-1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene.

What is the SMILES notation for 9-[5-[1-(4-tert-butylphenyl)naphthalen-2-yl]naphthalen-1-yl]-1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene?

The canonical SMILES for 9-[5-[1-(4-tert-butylphenyl)naphthalen-2-yl]naphthalen-1-yl]-1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene is [2H]c1c([2H])c([2H])c(-c2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3cccc4c(-c5ccc6ccccc6c5-c5ccc(C(C)(C)C)cc5)cccc34)c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H].

What is the InChIKey of 9-[5-[1-(4-tert-butylphenyl)naphthalen-2-yl]naphthalen-1-yl]-1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene?

The InChIKey is KOFRXSSZLBSXKC-WUKFUDSPSA-N. The full InChI is InChI=1S/C50H38/c1-50(2,3)36-30-27-35(28-31-36)47-37-18-8-7-15-33(37)29-32-46(47)40-25-13-24-39-38(40)23-14-26-41(39)49-44-21-11-9-19-42(44)48(34-16-5-4-6-17-34)43-20-10-12-22-45(43)49/h4-32H,1-3H3/i4D,5D,6D,9D,10D,11D,12D,16D,17D,19D,20D,21D,22D.

What are the key properties of 9-[5-[1-(4-tert-butylphenyl)naphthalen-2-yl]naphthalen-1-yl]-1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene?

9-[5-[1-(4-tert-butylphenyl)naphthalen-2-yl]naphthalen-1-yl]-1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene has a molecular weight of 651.93 g/mol, XLogP of 14.26, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[5-[1-(4-tert-butylphenyl)naphthalen-2-yl]naphthalen-1-yl]-1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene is sourced from PubChem (CID 176726774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).