4-dibenzofuran-3-yl-6-[4-(11,11-dimethylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-2-phenylpyrimidine

C51H34N2O — CID 168777819

About 4-dibenzofuran-3-yl-6-[4-(11,11-dimethylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-2-phenylpyrimidine

4-dibenzofuran-3-yl-6-[4-(11,11-dimethylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-2-phenylpyrimidine (PubChem CID 168777819) has the molecular formula C51H34N2O and a molecular weight of 690.85 g/mol. Its IUPAC name is 4-dibenzofuran-3-yl-6-[4-(11,11-dimethylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-2-phenylpyrimidine.

Molecular Properties

• Compound Name: 4-dibenzofuran-3-yl-6-[4-(11,11-dimethylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-2-phenylpyrimidine
• PubChem CID: 168777819
• Molecular Formula: C51H34N2O
• Molecular Weight: 690.85 g/mol
• Exact Mass: 690.27
• IUPAC Name: 4-dibenzofuran-3-yl-6-[4-(11,11-dimethylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-2-phenylpyrimidine
• SMILES: CC1(C)c2cc(-c3ccc(-c4cc(-c5ccc6c(c5)oc5ccccc56)nc(-c5ccccc5)n4)c4ccccc34)ccc2-c2ccc3ccccc3c21
• InChI: InChI=1S/C51H34N2O/c1-51(2)44-28-33(21-23-39(44)43-25-20-31-12-6-7-15-36(31)49(43)51)35-26-27-40(38-17-9-8-16-37(35)38)46-30-45(52-50(53-46)32-13-4-3-5-14-32)34-22-24-42-41-18-10-11-19-47(41)54-48(42)29-34/h3-30H,1-2H3
• InChIKey: BNWRAJWTHUDFTP-UHFFFAOYSA-N
• XLogP: 13.66
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.85
LogP ≤ 5	13.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-dibenzofuran-3-yl-6-[4-(11,11-dimethylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-2-phenylpyrimidine?

The IUPAC name of 4-dibenzofuran-3-yl-6-[4-(11,11-dimethylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-2-phenylpyrimidine (CID 168777819) is 4-dibenzofuran-3-yl-6-[4-(11,11-dimethylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-2-phenylpyrimidine.

What is the SMILES notation for 4-dibenzofuran-3-yl-6-[4-(11,11-dimethylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-2-phenylpyrimidine?

The canonical SMILES for 4-dibenzofuran-3-yl-6-[4-(11,11-dimethylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-2-phenylpyrimidine is CC1(C)c2cc(-c3ccc(-c4cc(-c5ccc6c(c5)oc5ccccc56)nc(-c5ccccc5)n4)c4ccccc34)ccc2-c2ccc3ccccc3c21.

What is the InChIKey of 4-dibenzofuran-3-yl-6-[4-(11,11-dimethylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-2-phenylpyrimidine?

The InChIKey is BNWRAJWTHUDFTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H34N2O/c1-51(2)44-28-33(21-23-39(44)43-25-20-31-12-6-7-15-36(31)49(43)51)35-26-27-40(38-17-9-8-16-37(35)38)46-30-45(52-50(53-46)32-13-4-3-5-14-32)34-22-24-42-41-18-10-11-19-47(41)54-48(42)29-34/h3-30H,1-2H3.

What are the key properties of 4-dibenzofuran-3-yl-6-[4-(11,11-dimethylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-2-phenylpyrimidine?

4-dibenzofuran-3-yl-6-[4-(11,11-dimethylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-2-phenylpyrimidine has a molecular weight of 690.85 g/mol, XLogP of 13.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-dibenzofuran-3-yl-6-[4-(11,11-dimethylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-2-phenylpyrimidine is sourced from PubChem (CID 168777819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).