4-[4-[3-(1-benzothiophen-2-yl)phenyl]naphthalen-1-yl]-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine

C53H36N2S — CID 176793635

About 4-[4-[3-(1-benzothiophen-2-yl)phenyl]naphthalen-1-yl]-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine

4-[4-[3-(1-benzothiophen-2-yl)phenyl]naphthalen-1-yl]-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine (PubChem CID 176793635) has the molecular formula C53H36N2S and a molecular weight of 732.95 g/mol. Its IUPAC name is 4-[4-[3-(1-benzothiophen-2-yl)phenyl]naphthalen-1-yl]-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine.

Molecular Properties

• Compound Name: 4-[4-[3-(1-benzothiophen-2-yl)phenyl]naphthalen-1-yl]-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine
• PubChem CID: 176793635
• Molecular Formula: C53H36N2S
• Molecular Weight: 732.95 g/mol
• Exact Mass: 732.26
• IUPAC Name: 4-[4-[3-(1-benzothiophen-2-yl)phenyl]naphthalen-1-yl]-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine
• SMILES: CC1(C)c2cc3ccccc3cc2-c2c(-c3cc(-c4ccc(-c5cccc(-c6cc7ccccc7s6)c5)c5ccccc45)nc(-c4ccccc4)n3)cccc21
• InChI: InChI=1S/C53H36N2S/c1-53(2)45-24-13-23-43(51(45)44-29-34-16-6-7-17-35(34)30-46(44)53)48-32-47(54-52(55-48)33-14-4-3-5-15-33)42-27-26-39(40-21-9-10-22-41(40)42)36-19-12-20-37(28-36)50-31-38-18-8-11-25-49(38)56-50/h3-32H,1-2H3
• InChIKey: GDLPQIIGXKKSFB-UHFFFAOYSA-N
• XLogP: 14.64
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.95
LogP ≤ 5	14.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 4-[4-[3-(1-benzothiophen-2-yl)phenyl]naphthalen-1-yl]-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine (CID 176793635) is 4-[4-[3-(1-benzothiophen-2-yl)phenyl]naphthalen-1-yl]-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine.

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

The canonical SMILES for 4-[4-[3-(1-benzothiophen-2-yl)phenyl]naphthalen-1-yl]-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine is CC1(C)c2cc3ccccc3cc2-c2c(-c3cc(-c4ccc(-c5cccc(-c6cc7ccccc7s6)c5)c5ccccc45)nc(-c4ccccc4)n3)cccc21.

What is the InChIKey of 4-[4-[3-(1-benzothiophen-2-yl)phenyl]naphthalen-1-yl]-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine?

The InChIKey is GDLPQIIGXKKSFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H36N2S/c1-53(2)45-24-13-23-43(51(45)44-29-34-16-6-7-17-35(34)30-46(44)53)48-32-47(54-52(55-48)33-14-4-3-5-15-33)42-27-26-39(40-21-9-10-22-41(40)42)36-19-12-20-37(28-36)50-31-38-18-8-11-25-49(38)56-50/h3-32H,1-2H3.

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

4-[4-[3-(1-benzothiophen-2-yl)phenyl]naphthalen-1-yl]-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine has a molecular weight of 732.95 g/mol, XLogP of 14.64, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-(1-benzothiophen-2-yl)phenyl]naphthalen-1-yl]-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine is sourced from PubChem (CID 176793635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).