4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-2-(2,3,4,5,6-pentadeuteriophenyl)-6-(2-phenylphenyl)pyrimidine

C51H36N2 — CID 176793790

About 4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-2-(2,3,4,5,6-pentadeuteriophenyl)-6-(2-phenylphenyl)pyrimidine

4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-2-(2,3,4,5,6-pentadeuteriophenyl)-6-(2-phenylphenyl)pyrimidine (PubChem CID 176793790) has the molecular formula C51H36N2 and a molecular weight of 681.89 g/mol. Its IUPAC name is 4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-2-(2,3,4,5,6-pentadeuteriophenyl)-6-(2-phenylphenyl)pyrimidine.

Molecular Properties

• Compound Name: 4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-2-(2,3,4,5,6-pentadeuteriophenyl)-6-(2-phenylphenyl)pyrimidine
• PubChem CID: 176793790
• Molecular Formula: C51H36N2
• Molecular Weight: 681.89 g/mol
• Exact Mass: 681.32
• IUPAC Name: 4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-2-(2,3,4,5,6-pentadeuteriophenyl)-6-(2-phenylphenyl)pyrimidine
• SMILES: [2H]c1c([2H])c([2H])c(-c2nc(-c3ccccc3-c3ccccc3)cc(-c3ccc(-c4cccc5c4-c4cc6ccccc6cc4C5(C)C)c4ccccc34)n2)c([2H])c1[2H]
• InChI: InChI=1S/C51H36N2/c1-51(2)45-27-15-26-43(49(45)44-30-35-20-9-10-21-36(35)31-46(44)51)40-28-29-42(39-24-13-12-23-38(39)40)48-32-47(52-50(53-48)34-18-7-4-8-19-34)41-25-14-11-22-37(41)33-16-5-3-6-17-33/h3-32H,1-2H3/i4D,7D,8D,18D,19D
• InChIKey: WAVWRSSCQCUYPS-QROKJQNDSA-N
• XLogP: 13.42
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.89
LogP ≤ 5	13.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-2-(2,3,4,5,6-pentadeuteriophenyl)-6-(2-phenylphenyl)pyrimidine?

The IUPAC name of 4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-2-(2,3,4,5,6-pentadeuteriophenyl)-6-(2-phenylphenyl)pyrimidine (CID 176793790) is 4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-2-(2,3,4,5,6-pentadeuteriophenyl)-6-(2-phenylphenyl)pyrimidine.

What is the SMILES notation for 4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-2-(2,3,4,5,6-pentadeuteriophenyl)-6-(2-phenylphenyl)pyrimidine?

The canonical SMILES for 4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-2-(2,3,4,5,6-pentadeuteriophenyl)-6-(2-phenylphenyl)pyrimidine is [2H]c1c([2H])c([2H])c(-c2nc(-c3ccccc3-c3ccccc3)cc(-c3ccc(-c4cccc5c4-c4cc6ccccc6cc4C5(C)C)c4ccccc34)n2)c([2H])c1[2H].

What is the InChIKey of 4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-2-(2,3,4,5,6-pentadeuteriophenyl)-6-(2-phenylphenyl)pyrimidine?

The InChIKey is WAVWRSSCQCUYPS-QROKJQNDSA-N. The full InChI is InChI=1S/C51H36N2/c1-51(2)45-27-15-26-43(49(45)44-30-35-20-9-10-21-36(35)31-46(44)51)40-28-29-42(39-24-13-12-23-38(39)40)48-32-47(52-50(53-48)34-18-7-4-8-19-34)41-25-14-11-22-37(41)33-16-5-3-6-17-33/h3-32H,1-2H3/i4D,7D,8D,18D,19D.

What are the key properties of 4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-2-(2,3,4,5,6-pentadeuteriophenyl)-6-(2-phenylphenyl)pyrimidine?

4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-2-(2,3,4,5,6-pentadeuteriophenyl)-6-(2-phenylphenyl)pyrimidine has a molecular weight of 681.89 g/mol, XLogP of 13.42, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-2-(2,3,4,5,6-pentadeuteriophenyl)-6-(2-phenylphenyl)pyrimidine is sourced from PubChem (CID 176793790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).