4-[4-[3-(11,11-dimethylbenzo[h]fluoren-1-yl)phenyl]naphthalen-1-yl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine

C56H39N3 — CID 168777321

About 4-[4-[3-(11,11-dimethylbenzo[h]fluoren-1-yl)phenyl]naphthalen-1-yl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine

4-[4-[3-(11,11-dimethylbenzo[h]fluoren-1-yl)phenyl]naphthalen-1-yl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine (PubChem CID 168777321) has the molecular formula C56H39N3 and a molecular weight of 753.95 g/mol. Its IUPAC name is 4-[4-[3-(11,11-dimethylbenzo[h]fluoren-1-yl)phenyl]naphthalen-1-yl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine.

Molecular Properties

• Compound Name: 4-[4-[3-(11,11-dimethylbenzo[h]fluoren-1-yl)phenyl]naphthalen-1-yl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine
• PubChem CID: 168777321
• Molecular Formula: C56H39N3
• Molecular Weight: 753.95 g/mol
• Exact Mass: 753.31
• IUPAC Name: 4-[4-[3-(11,11-dimethylbenzo[h]fluoren-1-yl)phenyl]naphthalen-1-yl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine
• SMILES: CC1(C)c2cc3ccccc3cc2-c2cccc(-c3cccc(-c4ccc(-c5cc(-c6ccc(-c7cccnc7)cc6)nc(-c6ccccc6)n5)c5ccccc45)c3)c21
• InChI: InChI=1S/C56H39N3/c1-56(2)51-33-40-16-7-6-15-39(40)32-50(51)49-23-11-22-45(54(49)56)42-18-10-17-41(31-42)44-28-29-48(47-21-9-8-20-46(44)47)53-34-52(58-55(59-53)38-13-4-3-5-14-38)37-26-24-36(25-27-37)43-19-12-30-57-35-43/h3-35H,1-2H3
• InChIKey: RKGUXGAHAHTCSZ-UHFFFAOYSA-N
• XLogP: 14.49
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.95
LogP ≤ 5	14.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(11,11-dimethylbenzo[h]fluoren-1-yl)phenyl]naphthalen-1-yl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine?

The IUPAC name of 4-[4-[3-(11,11-dimethylbenzo[h]fluoren-1-yl)phenyl]naphthalen-1-yl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine (CID 168777321) is 4-[4-[3-(11,11-dimethylbenzo[h]fluoren-1-yl)phenyl]naphthalen-1-yl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine.

What is the SMILES notation for 4-[4-[3-(11,11-dimethylbenzo[h]fluoren-1-yl)phenyl]naphthalen-1-yl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine?

The canonical SMILES for 4-[4-[3-(11,11-dimethylbenzo[h]fluoren-1-yl)phenyl]naphthalen-1-yl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine is CC1(C)c2cc3ccccc3cc2-c2cccc(-c3cccc(-c4ccc(-c5cc(-c6ccc(-c7cccnc7)cc6)nc(-c6ccccc6)n5)c5ccccc45)c3)c21.

What is the InChIKey of 4-[4-[3-(11,11-dimethylbenzo[h]fluoren-1-yl)phenyl]naphthalen-1-yl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine?

The InChIKey is RKGUXGAHAHTCSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H39N3/c1-56(2)51-33-40-16-7-6-15-39(40)32-50(51)49-23-11-22-45(54(49)56)42-18-10-17-41(31-42)44-28-29-48(47-21-9-8-20-46(44)47)53-34-52(58-55(59-53)38-13-4-3-5-14-38)37-26-24-36(25-27-37)43-19-12-30-57-35-43/h3-35H,1-2H3.

What are the key properties of 4-[4-[3-(11,11-dimethylbenzo[h]fluoren-1-yl)phenyl]naphthalen-1-yl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine?

4-[4-[3-(11,11-dimethylbenzo[h]fluoren-1-yl)phenyl]naphthalen-1-yl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine has a molecular weight of 753.95 g/mol, XLogP of 14.49, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-(11,11-dimethylbenzo[h]fluoren-1-yl)phenyl]naphthalen-1-yl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine is sourced from PubChem (CID 168777321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).